name weight HBD HBA RB NXO Ring XLOGP RotaBond Water Solubility logP logS pKa (Strongest Acidic) pKa (Strongest Basic) Physiological Charge Hydrogen Acceptor Count Hydrogen Donor Count Polar Surface Area Rotatable Bond Count Refractivity Polarizability Number of Rings Bioavailability Rule of Five Ghose Filter Veber's Rule MDDR-like Rule name weight HBD HBA RB NXO Ring XLOGP RotaBond DB07264 459.3 2 3 8 6 4 4.1 6 0.00208 mg/mL 4.48 -5.3 11.54 1.63 0 3 4 93.8 Å² 6 118.66 m³·mol^-1 43.8 Å³ 4 1 Yes Yes No Yes DB11623 399.5 3 5 14 8 2 1.3 11 0.766 mg/mL 1.87 -2.7 4.08 0.48 -2 7 3 122.16 Å² 11 100.73 m³·mol^-1 42.2 Å³ 2 1 Yes Yes No No DB03742 463.6 2 2 8 5 5 5.3 6 0.00162 mg/mL 5.27 -5.5 9.45 8.73 1 5 2 62.16 Å² 6 132.64 m³·mol^-1 50.87 Å³ 5 1 No No No Yes DB02873 489.3 2 1 3 5 5 4.7 3 0.00592 mg/mL 5.09 -4.9 15.38 8.86 1 3 2 47.61 Å² 3 126.31 m³·mol^-1 47.25 Å³ 5 1 No No No No DB02120 175.2 5 4 5 5 1 -3.1 1 342.0 mg/mL -3.1 0.29 12.83 8.3 1 5 5 106.94 Å² 1 41.88 m³·mol^-1 16.94 Å³ 1 1 Yes No No No DB04171 117.1 2 2 3 3 0 -2.2 2 238.0 mg/mL -1.9 0.31 2.68 9.78 0 3 2 63.32 Å² 2 29.73 m³·mol^-1 12.16 Å³ 0 1 Yes No No No DB07613 211.2 0 2 2 4 3 2.0 2 0.364 mg/mL 2.63 -2.8 13.64 0.63 0 2 1 54.71 Å² 2 60.59 m³·mol^-1 22.23 Å³ 3 1 Yes Yes No No DB06934 170.6 1 1 4 1 1 2.0 3 2.12 mg/mL 1.99 -1.9 14.44 -3 0 1 1 20.23 Å² 3 46.75 m³·mol^-1 17.96 Å³ 1 1 Yes Yes Yes No DB02169 805.0 5 6 15 13 7 3.4 10 0.00442 mg/mL 5.13 -5.3 3.76 -3.2 -1 13 5 182.83 Å² 10 210.78 m³·mol^-1 88.64 Å³ 7 0 No No No Yes DB08266 417.5 0 4 12 7 1 4.5 9 0.00173 mg/mL 4.54 -5.4 8.7 -2.5 0 5 0 99.1 Å² 11 116.4 m³·mol^-1 45.43 Å³ 1 1 Yes Yes No No DB01999 939.0 12 14 20 16 9 6.7 7 7.26 14.04 5.12 0 14 10 311.44 Å² 8 239.98 m³·mol^-1 99.34 Å³ 9 0 No No No Yes DB02977 605.7 8 7 26 12 2 -1.3 21 0.101 mg/mL 0.8 -3.8 2.74 8.39 -1 12 8 189.84 Å² 21 159.94 m³·mol^-1 66.79 Å³ 2 0 No No No No DB04096 339.3 8 8 11 11 2 -4.7 4 294.0 mg/mL -5.2 -0.06 10.9 -2.8 0 10 8 189.17 Å² 4 69.14 m³·mol^-1 30.73 Å³ 2 1 No No No No DB08201 304.4 1 2 9 3 1 4.7 8 0.0384 mg/mL 4.58 -3.9 1.93 -1 2 1 46.53 Å² 8 84.04 m³·mol^-1 35.77 Å³ 1 1 Yes Yes No No DB07930 216.3 2 3 12 3 0 3.6 10 0.345 mg/mL 3.25 -2.8 4.67 -2.8 -1 3 2 57.53 Å² 10 60.2 m³·mol^-1 26.59 Å³ 0 1 Yes Yes No No DB04150 576.1 5 6 12 8 1 1.2 7 0.158 mg/mL 1.28 -3.6 2.57 -1.9 -2 6 5 135.96 Å² 7 106.53 m³·mol^-1 42.86 Å³ 1 1 No No No No DB08151 295.3 4 4 6 7 3 -0.5 2 9.04 mg/mL -0.32 -1.5 12.05 3.43 0 7 4 111.74 Å² 2 70.67 m³·mol^-1 29.48 Å³ 3 1 Yes Yes No No DB01482 341.4 1 3 6 7 3 3.2 6 1.52 10.03 1 4 1 70.47 Å² 6 96.34 m³·mol^-1 36.03 Å³ 3 1 Yes Yes No Yes DB01906 272.2 2 6 3 9 3 2.3 2 2.83 mg/mL 1.16 -2 3.9 -1.5 -1 8 3 140.04 Å² 2 81.81 m³·mol^-1 25.66 Å³ 3 1 Yes Yes No No DB01847 160.2 3 3 5 5 0 -0.0 3 21.4 mg/mL -0.21 -0.87 4.02 -2 -1 3 3 92.42 Å² 3 37.61 m³·mol^-1 15.57 Å³ 0 1 Yes No No No DB08683 393.4 1 2 0 6 8 3.8 0 0.0622 mg/mL 3.76 -3.8 8.03 -4.4 0 3 1 65.26 Å² 0 110.25 m³·mol^-1 41.47 Å³ 8 1 Yes Yes No No DB13619 329.5 0 1 9 3 3 4.7 9 0.00256 mg/mL 4.18 -5.1 10 1 2 0 29.54 Å² 9 98.29 m³·mol^-1 38.79 Å³ 3 1 Yes Yes Yes Yes DB02896 298.3 3 6 6 8 3 -0.7 3 8.21 mg/mL -0.63 -1.6 12.45 4.5 0 7 3 113.52 Å² 3 71.25 m³·mol^-1 28.81 Å³ 3 1 Yes No No No DB03973 440.3 6 10 16 15 2 -1.9 10 4.2 mg/mL -4.4 -2 1.76 -3 -2 10 8 229.43 Å² 10 101.63 m³·mol^-1 38.89 Å³ 2 0 No No No No DB02523 357.4 4 5 8 10 3 -2.0 6 1.96 mg/mL -2.7 -2.3 12.44 4.5 1 9 4 154.56 Å² 6 88.11 m³·mol^-1 36.26 Å³ 3 1 Yes No No Yes DB08576 197.2 1 3 4 5 1 1.0 4 1.14 mg/mL 0.32 -2.2 14.72 7.35 1 4 1 68.02 Å² 4 53.14 m³·mol^-1 20.96 Å³ 1 1 Yes Yes No No DB03863 178.2 3 3 4 5 1 -1.5 1 723.0 mg/mL -1.2 0.61 11.33 -3.6 0 5 3 79.15 Å² 1 39.13 m³·mol^-1 17.4 Å³ 1 1 Yes No No No DB03167 488.6 1 1 1 1 1 5.0 0 0.00206 mg/mL 5.51 -5.4 5.01 -8.4 -1 1 1 20.23 Å² 0 66.15 m³·mol^-1 26.18 Å³ 1 1 No No Yes No DB08226 417.5 2 4 14 7 1 3.1 9 0.00245 mg/mL 4.87 -5.2 6.85 -6.4 -1 4 2 101.93 Å² 12 119.59 m³·mol^-1 47.15 Å³ 1 1 Yes Yes No No DB03153 136.1 0 2 0 5 2 0.7 0 1.55 mg/mL 0.49 -1.9 9.67 -0.15 0 5 1 70.73 Å² 0 35.58 m³·mol^-1 11.72 Å³ 2 1 Yes No No No DB04277 260.1 6 8 13 9 0 -4.3 7 23.2 mg/mL -3.4 -1 1.49 -3.3 -2 8 6 164.75 Å² 7 48.43 m³·mol^-1 20.69 Å³ 0 1 No No No No DB14141 108.1 2 0 0 2 1 0.5 0 75.8 mg/mL 0.32 -0.15 6.46 0 2 2 52.04 Å² 0 35.46 m³·mol^-1 11.72 Å³ 1 1 Yes No No No DB07961 363.3 1 1 5 4 2 4.1 4 0.00176 mg/mL 4.27 -5.3 11.46 5.34 0 3 2 74.2 Å² 3 99.19 m³·mol^-1 35.01 Å³ 2 1 Yes Yes No No DB13830 342.3 2 6 4 7 3 1.4 2 0.0277 mg/mL 2.39 -4.2 7.47 -5 0 7 0 123.63 Å² 2 109.65 m³·mol^-1 33.12 Å³ 3 1 Yes Yes No No DB07367 316.4 4 4 11 7 2 0.9 7 3.71 mg/mL 0.95 -1.9 12.16 2.52 0 7 4 105.75 Å² 7 80.43 m³·mol^-1 35.56 Å³ 2 1 Yes Yes No No DB04579 374.4 4 6 15 10 1 0.0 11 10.6 mg/mL -0.54 -1.6 3.75 -2.9 -1 7 4 154.56 Å² 11 86.37 m³·mol^-1 36.93 Å³ 1 1 Yes No No No DB08051 419.4 1 2 7 5 3 3.2 5 0.0236 mg/mL 3.35 -4.2 8.48 1 3 1 66.64 Å² 5 107.68 m³·mol^-1 40.76 Å³ 3 1 Yes Yes No No DB07065 427.3 1 4 5 6 4 4.5 6 0.0076 mg/mL 4.26 -4.8 5.02 0 5 1 78.9 Å² 5 123.92 m³·mol^-1 42.16 Å³ 4 1 Yes Yes No No DB08336 241.3 1 3 6 6 1 1.6 5 0.49 mg/mL 1.1 -2.7 12.85 -2.4 0 3 1 77.25 Å² 5 63.15 m³·mol^-1 25.25 Å³ 1 1 Yes Yes No No DB02813 219.2 4 5 6 7 1 -2.0 2 233.0 mg/mL -3 0.03 11.6 -1.3 0 5 4 116.09 Å² 2 45.88 m³·mol^-1 20.29 Å³ 1 1 Yes No No No DB02559 307.5 4 0 2 5 4 0.9 2 0.415 mg/mL 1.61 -2.9 11.12 2 5 4 79.34 Å² 2 89.02 m³·mol^-1 36.58 Å³ 4 1 Yes Yes No No DB08399 244.2 4 4 6 4 2 2.7 2 0.097 mg/mL 3.1 -3.4 8.41 -6.2 0 4 4 80.92 Å² 2 69.44 m³·mol^-1 25.46 Å³ 2 1 Yes Yes No No DB04043 787.6 4 6 9 17 6 1.1 8 0.24 mg/mL 2.11 -3.5 4.86 6.12 -1 13 4 203.53 Å² 8 181.08 m³·mol^-1 76.78 Å³ 6 0 No No No Yes DB04690 348.4 1 4 2 6 5 2.6 1 0.511 mg/mL 1.22 -2.8 11.71 3.07 0 4 1 79.73 Å² 1 94.49 m³·mol^-1 36.4 Å³ 5 1 Yes Yes No No DB03151 286.2 0 0 0 0 4 0.8 0 121.0 mg/mL 1 -0.38 0 0 0 0 Å² 0 5.76 m³·mol^-1 10.84 Å³ 4 1 Yes No Yes No DB15575 733.8 3 12 15 14 5 2.5 12 0.0344 mg/mL -0.27 -4.4 -1.2 6.03 -2 12 3 215.7 Å² 12 193.49 m³·mol^-1 78.89 Å³ 5 0 No No No Yes DB07608 447.9 3 3 9 7 4 3.5 7 0.00199 mg/mL 3.74 -5.4 10.47 9.71 1 4 4 112.9 Å² 7 129.07 m³·mol^-1 46.58 Å³ 4 1 Yes Yes No Yes DB03536 397.4 5 3 15 9 1 0.0 13 0.28 mg/mL 0.43 -3.2 12.73 6.71 0 6 5 148.57 Å² 13 100.66 m³·mol^-1 41.24 Å³ 1 1 Yes Yes No No DB01207 366.3 1 3 9 5 2 3.8 9 0.00839 mg/mL 3.13 -4.6 3.5 4.26 -1 5 1 71.78 Å² 9 88.89 m³·mol^-1 34.94 Å³ 2 1 Yes Yes No No DB04084 182.1 4 4 5 5 1 -1.5 1 257.0 mg/mL -2 0.15 11.02 -3 0 5 4 90.15 Å² 1 34.23 m³·mol^-1 15.3 Å³ 1 1 Yes No No No DB08363 238.3 1 0 3 2 3 3.0 3 0.0246 mg/mL 3.23 -4 9.7 1 1 1 16.96 Å² 3 76.37 m³·mol^-1 28.69 Å³ 3 1 Yes Yes Yes No DB02839 154.1 3 4 4 4 1 1.2 1 12.4 mg/mL 1.67 -1.1 3.1 -5.8 -1 4 3 77.76 Å² 1 37.28 m³·mol^-1 13.8 Å³ 1 1 Yes No No No DB02620 469.6 4 7 15 10 2 -0.2 11 0.045 mg/mL -0.83 -4 3.6 0.14 -1 7 4 150.38 Å² 11 118.94 m³·mol^-1 48.71 Å³ 2 1 Yes No No No DB13602 326.5 0 2 2 2 4 3.2 2 0.00772 mg/mL 4.66 -4.6 19 -4.7 0 2 0 34.14 Å² 2 97.94 m³·mol^-1 38.7 Å³ 4 1 Yes Yes Yes No DB04424 458.6 3 2 11 7 3 2.9 9 0.00158 mg/mL 3.14 -5.5 15 11.46 2 5 4 131.29 Å² 10 144.56 m³·mol^-1 51.49 Å³ 3 1 Yes No No Yes DB13812 180.2 0 3 0 6 2 1.4 0 28.9 mg/mL -0.81 -0.8 11.44 2.44 0 3 1 69.3 Å² 1 43.62 m³·mol^-1 16.83 Å³ 2 1 Yes No No No DB03763 242.2 2 4 4 7 2 0.7 2 68.0 mg/mL -2.2 -0.55 9.65 -3 0 5 3 99.1 Å² 2 56.24 m³·mol^-1 23.22 Å³ 2 1 Yes No No No DB13332 230.3 0 2 11 4 0 2.3 11 0.339 mg/mL 2.54 -2.8 -6.7 0 2 0 52.6 Å² 11 60.82 m³·mol^-1 26.66 Å³ 0 1 Yes Yes No No DB04437 356.4 3 5 8 7 3 -1.2 6 0.0343 mg/mL -1.5 -4 2.12 8.83 0 6 3 118.2 Å² 6 95.23 m³·mol^-1 37.19 Å³ 3 1 Yes No No Yes DB08982 284.4 0 2 4 5 2 1.6 3 5.63 mg/mL 1.92 -1.7 5.35 0 3 0 49.85 Å² 4 85.5 m³·mol^-1 30.35 Å³ 2 1 Yes Yes No No DB02145 74.1 1 1 3 1 0 0.7 2 158.0 mg/mL 0.81 0.33 16.95 -1.9 0 1 1 20.23 Å² 2 22.13 m³·mol^-1 9.21 Å³ 0 1 Yes No Yes No DB04598 187.6 3 3 3 4 1 1.5 1 1.86 mg/mL 1.75 -2 4.56 1.53 -1 4 3 83.55 Å² 1 44.8 m³·mol^-1 16.43 Å³ 1 1 Yes No No No DB14682 257.4 1 1 1 2 4 3.9 0 0.173 mg/mL 2.9 -3.2 10.46 9.66 1 2 1 23.47 Å² 0 78.08 m³·mol^-1 29.79 Å³ 4 1 Yes Yes Yes No DB02258 401.5 2 3 5 4 4 7.4 3 9.86e-05 mg/mL 6.39 -6.6 4.03 2.93 -1 4 2 69.89 Å² 3 119.69 m³·mol^-1 45.84 Å³ 4 1 No No No No DB02934 280.3 3 6 5 8 3 -0.7 2 8.73 mg/mL -1.3 -1.5 12.45 4.22 0 7 3 113.52 Å² 2 67.19 m³·mol^-1 27.46 Å³ 3 1 Yes No No No DB04076 136.1 0 3 0 5 2 0.8 0 2.2 mg/mL -0.36 -1.8 9.41 2.28 0 4 2 70.14 Å² 0 35.61 m³·mol^-1 11.78 Å³ 2 1 Yes No No No DB03017 200.3 1 2 11 2 0 4.9 10 0.00997 mg/mL 4.48 -4.3 4.95 -1 2 1 37.3 Å² 10 58.68 m³·mol^-1 25.85 Å³ 0 1 Yes Yes Yes No DB07969 388.4 1 3 3 5 4 3.6 3 0.113 mg/mL 4.07 -3.5 9.75 7.48 1 5 1 52.49 Å² 3 101.33 m³·mol^-1 37.84 Å³ 4 1 Yes Yes No No DB03929 105.1 2 3 2 4 0 -3.1 2 480.0 mg/mL -3.9 0.66 2.03 8.93 0 4 3 83.55 Å² 2 22.04 m³·mol^-1 9.39 Å³ 0 1 Yes No No No DB13580 355.4 3 6 9 8 2 0.4 7 0.185 mg/mL 0.87 -3.3 3.36 0.59 -2 6 3 125.46 Å² 6 83.33 m³·mol^-1 33.41 Å³ 2 1 Yes Yes No No DB07180 329.8 2 2 3 5 3 2.3 2 0.022 mg/mL 2.66 -4.2 11.27 -0.88 0 2 3 73.99 Å² 2 93.34 m³·mol^-1 35.24 Å³ 3 1 Yes Yes No No DB07153 356.4 2 2 5 7 2 3.0 6 0.0115 mg/mL 2.48 -4.5 17.61 7.29 1 7 2 105.51 Å² 6 100.76 m³·mol^-1 39.02 Å³ 2 1 Yes Yes No No DB07842 270.3 1 2 7 3 2 4.2 6 0.0133 mg/mL 4.48 -4.3 4.06 -4.9 -1 3 1 46.53 Å² 6 77.36 m³·mol^-1 29.37 Å³ 2 1 Yes Yes No No DB02162 374.4 4 7 8 12 3 -2.2 6 5.29 mg/mL -2 -1.8 11.74 4.99 0 10 4 174.71 Å² 5 84.37 m³·mol^-1 35.2 Å³ 3 1 Yes No No No DB07352 270.2 3 4 4 5 3 1.8 1 0.118 mg/mL 2.71 -3.4 6.63 -5.2 -1 5 3 86.99 Å² 1 72.91 m³·mol^-1 26.78 Å³ 3 1 Yes Yes No No DB03671 390.5 3 4 4 5 5 2.0 1 0.0632 mg/mL 1.84 -3.8 7.15 -1.4 0 4 3 86.99 Å² 1 105.16 m³·mol^-1 42.7 Å³ 5 1 Yes Yes No No DB02594 227.2 3 4 4 7 2 -0.1 2 15.9 mg/mL -1.9 -1.2 13.89 -0.0012 0 6 3 108.38 Å² 2 53.03 m³·mol^-1 21.65 Å³ 2 1 Yes No No No DB01641 357.4 4 4 7 9 3 -2.8 5 0.211 mg/mL -3.3 -3.2 3.76 7.56 0 7 5 158.03 Å² 5 95.69 m³·mol^-1 36.6 Å³ 3 1 Yes No No No DB04039 256.4 1 3 14 3 0 5.3 13 0.00211 mg/mL 5.14 -5.1 4.44 -7.5 -1 3 1 54.37 Å² 13 73.18 m³·mol^-1 31.76 Å³ 0 0 No Yes No No DB13863 340.1 7 10 16 12 0 -5.4 9 13.6 mg/mL -3.5 -1.4 1.01 -3.5 -4 10 7 211.28 Å² 9 59.31 m³·mol^-1 25.53 Å³ 0 0 No No No No DB07633 422.5 5 5 16 9 2 1.2 11 5.72 mg/mL 0.78 -1.9 12.22 -3 0 9 5 138.07 Å² 11 102.72 m³·mol^-1 46.19 Å³ 2 1 Yes Yes No No DB03201 121.2 1 2 2 3 0 -2.1 2 23.1 mg/mL -2.8 -0.72 2.35 9.05 0 3 3 63.32 Å² 2 28.22 m³·mol^-1 11.4 Å³ 0 1 Yes No No No DB04619 120.1 0 1 1 1 1 1.6 1 1.36 mg/mL 1.53 -2 16.1 -7.4 0 1 0 17.07 Å² 1 36.46 m³·mol^-1 13.05 Å³ 1 1 Yes No Yes No DB02073 582.6 4 6 13 10 4 1.9 8 0.0129 mg/mL 0.57 -4.6 3.87 5.86 -2 7 5 160.95 Å² 11 169.36 m³·mol^-1 65.2 Å³ 4 0 No No No Yes DB02464 107.2 1 0 1 1 1 0.7 1 9.71 mg/mL 1.1 -1 9.51 1 1 1 26.02 Å² 1 34.53 m³·mol^-1 12.32 Å³ 1 1 Yes No Yes No DB01726 109.1 2 1 1 2 1 0.8 0 116.0 mg/mL 0.84 0.02 10.35 4.52 0 2 2 46.25 Å² 0 32.74 m³·mol^-1 11.15 Å³ 1 1 Yes No No No DB07579 436.4 4 6 13 14 2 -1.4 9 -0.24 2.62 -3.8 -2 10 4 188.18 Å² 9 91.57 m³·mol^-1 39.98 Å³ 2 1 Yes Yes No No DB01982 194.1 5 6 6 7 1 -2.3 1 295.0 mg/mL -2.6 0.18 3.21 -3.7 -1 7 5 127.45 Å² 1 35.79 m³·mol^-1 16.35 Å³ 1 1 Yes No No No DB03120 172.2 1 3 2 3 1 1.0 1 2.3 mg/mL 1.67 -1.9 -2.1 -1 3 1 54.37 Å² 1 41.72 m³·mol^-1 16.55 Å³ 1 1 Yes No No No DB13413 288.4 1 2 6 4 2 1.9 6 0.187 mg/mL 2 -3.2 11.7 9.96 1 3 1 49.41 Å² 6 83.81 m³·mol^-1 32.57 Å³ 2 1 Yes Yes No No DB02987 178.2 2 3 4 5 0 -2.8 5 21.5 mg/mL -4 -0.92 2.07 8.83 0 4 3 106.41 Å² 5 40.93 m³·mol^-1 17.1 Å³ 0 1 Yes No No No DB03062 404.5 1 3 9 7 4 3.1 9 0.0425 mg/mL 2.55 -4 8.99 1 5 1 82.18 Å² 9 114.23 m³·mol^-1 44.88 Å³ 4 1 Yes Yes No Yes DB08045 359.8 3 3 8 6 3 2.8 6 0.0453 mg/mL 1.49 -3.9 7.86 10.02 1 5 4 104.39 Å² 6 97.94 m³·mol^-1 36.56 Å³ 3 1 Yes Yes No Yes DB07351 464.4 4 6 16 10 2 1.5 12 0.0213 mg/mL 2.22 -4.3 0.9 -5.1 -2 6 4 151.26 Å² 12 113.15 m³·mol^-1 44.96 Å³ 2 1 Yes Yes No No DB08072 383.3 2 1 8 5 2 3.8 7 0.00138 mg/mL 3.93 -5.4 11.63 9.28 1 4 2 73.58 Å² 7 101.24 m³·mol^-1 39.36 Å³ 2 1 Yes Yes No No DB07435 304.3 3 3 3 3 5 2.9 0 0.0218 mg/mL 2.36 -4.1 12.87 -3.3 0 3 3 60.69 Å² 0 88.44 m³·mol^-1 33.21 Å³ 5 1 Yes Yes No No DB04028 148.2 3 3 3 4 1 -1.1 0 848.0 mg/mL -1.2 0.76 11.43 -3.2 0 4 3 69.92 Å² 0 33.28 m³·mol^-1 14.35 Å³ 1 1 Yes No No No DB03185 242.2 4 4 5 7 2 -1.4 2 183.0 mg/mL -2 -0.12 10.29 -3 0 5 4 102.26 Å² 2 57.26 m³·mol^-1 22.78 Å³ 2 1 Yes No No No DB13591 445.6 1 3 6 6 4 2.7 6 0.019 mg/mL 2.04 -4.4 15.93 8.48 1 5 1 83.71 Å² 6 123.16 m³·mol^-1 47.93 Å³ 4 1 Yes Yes No Yes DB03520 172.5 0 3 0 4 2 1.5 0 8.18 mg/mL 1.15 -1.3 9.07 0.013 0 3 1 54.46 Å² 0 38.32 m³·mol^-1 13.29 Å³ 2 1 Yes No No No DB02734 176.1 4 5 5 6 1 -1.7 0 208.0 mg/mL -1.9 0.07 3.27 -3.5 -1 6 4 107.22 Å² 1 36.15 m³·mol^-1 14.76 Å³ 1 1 Yes No No No DB02334 170.1 3 6 6 6 0 -1.9 3 78.9 mg/mL -1.8 -0.33 -1.6 -4.2 -2 6 3 111.9 Å² 3 28.78 m³·mol^-1 13.15 Å³ 0 1 Yes No No No DB03966 697.1 4 6 14 13 5 4.5 10 0.00328 mg/mL 4.94 -5.3 5.15 -3.9 -1 9 5 185.87 Å² 10 179.79 m³·mol^-1 72.3 Å³ 5 1 No No No Yes DB01530 292.5 2 2 2 2 4 4.1 0 0.0193 mg/mL 3.2 -4.2 18.3 -0.76 0 2 2 40.46 Å² 0 84.63 m³·mol^-1 35.25 Å³ 4 1 Yes Yes No No DB04232 449.5 2 5 10 10 3 1.1 7 0.145 mg/mL 1.17 -3.5 8.7 -4.8 0 6 2 125.48 Å² 6 110.45 m³·mol^-1 44.74 Å³ 3 1 Yes Yes No Yes DB04117 940.7 9 15 31 25 4 -3.4 22 2.59 mg/mL -5.1 -2.6 0.82 5.09 -4 18 9 366.87 Å² 23 217.05 m³·mol^-1 86.66 Å³ 4 0 No No No Yes DB08926 306.3 3 4 6 6 2 1.6 5 0.67 3.02 2.01 -1 6 3 109.49 Å² 5 80.57 m³·mol^-1 30.25 Å³ 2 1 Yes Yes No No DB04214 219.1 2 5 4 7 1 0.0 2 1.03 mg/mL 0.96 -2.3 1.78 -2 5 2 112.58 Å² 3 46.24 m³·mol^-1 16.57 Å³ 1 1 Yes Yes No No DB14111 582.0 4 4 36 5 0 12.3 32 9.71e-05 mg/mL 10.52 -6.8 13.27 -1 0 4 4 89.79 Å² 32 176.49 m³·mol^-1 77.39 Å³ 0 0 No No No No DB02239 116.1 1 3 4 3 0 -0.6 3 139.0 mg/mL -0.069 0.08 4.32 -7.3 -1 3 1 54.37 Å² 3 27.09 m³·mol^-1 11.23 Å³ 0 1 Yes No No No DB02796 267.2 3 5 5 8 3 -0.7 2 10.6 mg/mL -1.9 -1.4 12.28 -0.3 0 7 5 127.17 Å² 2 64.26 m³·mol^-1 24.61 Å³ 3 1 Yes No No No DB07434 457.4 5 7 14 12 2 0.9 9 0.0105 mg/mL 0.71 -4.6 8.78 -4.5 0 7 5 182.45 Å² 10 117.55 m³·mol^-1 44.11 Å³ 2 1 Yes Yes No No DB04802 118.1 3 2 3 4 0 -3.8 2 289.0 mg/mL -3.6 0.39 2.22 9.78 0 4 3 89.34 Å² 2 28.12 m³·mol^-1 11.48 Å³ 0 1 Yes No No No DB03161 534.3 6 10 14 17 3 -2.9 8 11.3 mg/mL -3.1 -1.7 1.73 -3.2 -2 12 7 251.08 Å² 8 103.34 m³·mol^-1 44.46 Å³ 3 0 No No No Yes DB03661 169.2 3 5 5 6 0 -4.4 3 73.6 mg/mL -3 -0.36 -1.7 8.79 -1 6 3 117.69 Å² 3 30.44 m³·mol^-1 13.48 Å³ 0 1 Yes No No No DB02305 176.1 4 5 5 6 1 -1.7 0 208.0 mg/mL -1.9 0.07 3.27 -3.5 -1 6 4 107.22 Å² 1 36.15 m³·mol^-1 14.86 Å³ 1 1 Yes No No No DB08984 369.3 2 2 10 5 2 3.9 10 0.00936 mg/mL 4.86 -4.6 15.12 -2.2 0 4 2 67.79 Å² 10 89.88 m³·mol^-1 35.57 Å³ 2 1 Yes Yes No No DB04710 618.7 5 7 21 14 2 2.2 16 0.0744 mg/mL 0.97 -3.9 11.71 -0.54 0 7 5 197.83 Å² 17 161.58 m³·mol^-1 65.65 Å³ 2 0 No No No No DB13710 302.5 1 2 1 2 4 3.8 0 0.022 mg/mL 3.65 -4.1 19.38 -0.88 0 2 1 37.3 Å² 0 88.98 m³·mol^-1 35.87 Å³ 4 1 Yes Yes Yes No DB14476 430.7 1 1 13 2 2 10.7 12 7.04e-06 mg/mL 10.51 -7.8 10.8 -4.9 0 2 1 29.46 Å² 12 135.37 m³·mol^-1 56.18 Å³ 2 0 No No No No DB04374 299.4 1 4 12 5 1 5.0 11 0.00662 mg/mL 4.94 -4.7 2.96 -1.1 -1 4 2 78.87 Å² 11 82.92 m³·mol^-1 33.72 Å³ 1 1 Yes Yes No No DB13311 310.3 1 3 11 6 1 2.0 10 0.103 mg/mL 1.95 -3.5 3.45 -4.4 -1 6 1 82.06 Å² 10 80.99 m³·mol^-1 33.19 Å³ 1 1 Yes Yes No No DB04641 204.2 3 4 4 4 2 2.5 1 0.49 mg/mL 2.66 -2.6 2.69 -5.5 -1 4 3 77.76 Å² 1 53.73 m³·mol^-1 19.77 Å³ 2 1 Yes Yes No No DB04638 222.3 2 2 4 2 1 4.5 2 0.25 mg/mL 4.46 -3 10.36 -5.5 0 2 2 40.46 Å² 2 67.35 m³·mol^-1 26.29 Å³ 1 1 Yes Yes No No DB07230 317.1 2 3 3 3 3 3.2 1 0.0266 mg/mL 3.3 -4.1 8.45 -6 0 3 2 57.53 Å² 1 76.77 m³·mol^-1 28.43 Å³ 3 1 Yes Yes No No DB04407 313.4 3 4 5 6 3 3.1 4 0.02 mg/mL 2.84 -4.2 10.23 3.01 0 6 3 82.96 Å² 4 87.15 m³·mol^-1 32.88 Å³ 3 1 Yes Yes No No DB09197 304.8 0 1 4 4 3 3.1 4 0.409 mg/mL 3.08 -2.9 15.24 7.7 1 3 1 35.16 Å² 4 88.97 m³·mol^-1 34.3 Å³ 3 1 Yes Yes Yes No DB04791 382.4 2 0 6 8 4 1.0 4 0.0524 mg/mL 1.1 -3.9 11.89 2 8 4 136.66 Å² 6 123.25 m³·mol^-1 39.97 Å³ 4 1 Yes Yes No Yes DB07737 311.4 2 1 8 4 2 1.2 6 0.0441 mg/mL 1.25 -3.8 10.19 8.06 1 3 3 44.37 Å² 6 85.31 m³·mol^-1 33.32 Å³ 2 1 Yes Yes No No DB13832 327.7 4 5 10 10 1 -1.7 6 15.5 mg/mL -1.4 -1.3 12.2 -3.6 0 7 4 140.92 Å² 6 70.05 m³·mol^-1 29.55 Å³ 1 1 Yes No No No DB08164 462.5 1 4 4 6 4 2.8 4 0.0119 mg/mL 3.22 -4.6 19.69 9.48 1 6 1 89.18 Å² 4 116.61 m³·mol^-1 44.84 Å³ 4 1 Yes Yes No No DB03284 160.1 3 4 4 5 1 -1.1 0 274.0 mg/mL -1.5 0.23 3.43 -3.4 -1 5 3 86.99 Å² 1 35.12 m³·mol^-1 14.04 Å³ 1 1 Yes No No No DB08712 262.4 1 3 14 4 0 3.9 12 0.0151 mg/mL 4.03 -4.2 2.99 -2 3 2 63.6 Å² 12 68.43 m³·mol^-1 30.03 Å³ 0 1 Yes Yes No No DB03542 258.1 7 8 9 9 1 -4.8 2 85.9 mg/mL -3.9 -0.53 1.16 -3.6 -2 8 5 173.57 Å² 2 44.4 m³·mol^-1 20.12 Å³ 1 1 Yes No No No DB03660 291.1 1 2 2 3 1 0.1 3 0.274 mg/mL -0.26 -3 1.27 9.44 0 3 2 63.32 Å² 3 58.48 m³·mol^-1 22.87 Å³ 1 1 Yes Yes No No DB03785 422.6 3 5 14 6 2 3.5 11 0.0641 mg/mL 3.24 -3.8 4.21 -2.7 -1 5 3 104.06 Å² 11 116.67 m³·mol^-1 47.54 Å³ 2 1 Yes Yes No No DB07150 263.3 2 2 4 3 3 4.1 2 0.00429 mg/mL 4.03 -4.8 8.59 2.9 0 3 2 52.82 Å² 2 80.03 m³·mol^-1 28.82 Å³ 3 1 Yes Yes No No DB07057 221.2 2 4 4 5 2 0.1 2 15.8 mg/mL 0.38 -1.2 3.82 -4.2 -1 4 2 77.84 Å² 2 55 m³·mol^-1 21.43 Å³ 2 1 Yes Yes No No DB02372 123.2 1 2 0 3 1 0.6 0 44.4 mg/mL 0.9 -0.44 6.35 0 3 1 51.8 Å² 0 37.4 m³·mol^-1 13.28 Å³ 1 1 Yes No No No DB03104 567.6 3 6 13 9 4 3.4 8 0.000515 mg/mL 3.12 -6 3.71 -0.78 -1 6 3 132.88 Å² 10 160.08 m³·mol^-1 62.12 Å³ 4 1 No No No Yes DB03559 127.2 1 1 2 2 1 1.3 1 18.8 mg/mL 0.94 -0.83 16.45 -0.9 0 1 1 29.1 Å² 1 35.89 m³·mol^-1 14.44 Å³ 1 1 Yes No Yes No DB02146 486.5 7 9 19 14 1 -2.3 15 0.189 mg/mL -6.6 -3.4 -6.9 9.31 -1 12 7 221.55 Å² 15 124.3 m³·mol^-1 49.47 Å³ 1 0 No No No No DB02198 138.9 1 2 2 2 0 0.5 1 107.0 mg/mL 0.5 -0.11 2.64 -1 2 1 37.3 Å² 1 20.38 m³·mol^-1 8.39 Å³ 0 1 Yes No Yes No DB02188 643.3 2 4 10 8 8 4.9 8 0.138 mg/mL -4.8 -3.7 3.15 8.18 -1 6 2 95.59 Å² 8 190.19 m³·mol^-1 70.36 Å³ 8 1 No No No Yes DB02942 340.1 8 10 12 12 1 -5.9 4 23.9 mg/mL -4 -1.2 0.86 -3.6 -4 10 8 214.44 Å² 4 57.52 m³·mol^-1 25.07 Å³ 1 0 No No No No DB07507 329.3 1 3 3 4 4 4.0 2 0.00599 mg/mL 4.43 -4.7 8.15 -1.9 0 3 1 57.61 Å² 2 96.15 m³·mol^-1 35.29 Å³ 4 1 Yes Yes No No DB03076 631.7 3 5 14 10 5 3.6 11 0.0319 mg/mL 3.4 -4.3 13.12 -0.72 0 8 3 128.64 Å² 11 170.03 m³·mol^-1 65.97 Å³ 5 0 No No No Yes DB06732 272.3 0 1 1 2 4 3.6 1 0.00101 mg/mL 3.96 -5.4 15.42 -5.4 0 2 0 26.3 Å² 1 83.42 m³·mol^-1 29.9 Å³ 4 1 Yes Yes Yes No DB01981 242.2 3 5 5 8 2 -2.5 2 105.0 mg/mL -3.6 -0.36 -2.1 -3.7 -1 7 3 122.52 Å² 2 42.41 m³·mol^-1 19.68 Å³ 2 1 Yes No No No DB14680 316.3 1 1 7 5 2 3.7 6 0.00977 mg/mL 3.38 -4.5 9.84 -4.3 0 5 1 57.15 Å² 6 89.35 m³·mol^-1 33.8 Å³ 2 1 Yes Yes No No DB07385 322.4 1 3 4 5 4 1.8 2 0.744 mg/mL 1.42 -2.6 13.44 -1.3 0 4 1 62.31 Å² 3 93.69 m³·mol^-1 34.78 Å³ 4 1 Yes Yes No No DB04632 471.5 3 3 9 7 4 3.6 8 0.028 mg/mL 1.86 -4.2 8.1 11 1 5 3 90.9 Å² 6 124.52 m³·mol^-1 47.59 Å³ 4 1 Yes Yes No Yes DB07655 330.4 2 3 6 5 4 3.5 5 0.00947 mg/mL 3.11 -4.5 12.28 7.07 1 4 3 73.83 Å² 5 100.71 m³·mol^-1 35.66 Å³ 4 1 Yes Yes No No DB08766 325.4 1 3 8 4 2 2.5 5 0.0519 mg/mL 2.41 -3.8 3.91 -1.3 -1 3 2 57.61 Å² 5 86.68 m³·mol^-1 34.03 Å³ 2 1 Yes Yes No No DB04679 529.5 10 10 17 16 3 -5.2 7 184.0 mg/mL -5.7 -0.46 11.44 -3.6 0 15 10 257.32 Å² 7 110.31 m³·mol^-1 50.49 Å³ 3 0 No No No Yes DB13796 320.4 1 3 4 3 2 5.2 3 0.00106 mg/mL 5.23 -5.5 -1.2 -1 3 1 54.37 Å² 3 90.46 m³·mol^-1 35.7 Å³ 2 1 No Yes No No DB08546 448.5 2 3 5 9 6 0.4 3 0.1 mg/mL 0.35 -3.6 14.83 11.48 2 8 3 129.18 Å² 4 128.21 m³·mol^-1 46.02 Å³ 6 1 Yes Yes No No DB07503 285.2 1 2 1 5 3 2.7 1 0.133 mg/mL 2.87 -3.3 7.4 -5 0 4 1 64.63 Å² 1 60.06 m³·mol^-1 23.81 Å³ 3 1 Yes Yes No No DB02034 173.2 3 3 3 4 2 -1.2 0 1320.0 mg/mL -1.4 0.88 13.28 9.47 1 4 3 63.93 Å² 0 43.12 m³·mol^-1 17.84 Å³ 2 1 Yes No No No DB02216 135.2 1 2 2 3 0 -1.8 3 65.8 mg/mL -2.4 -0.31 2.44 9.15 0 3 2 63.32 Å² 3 32.87 m³·mol^-1 13.56 Å³ 0 1 Yes No No No DB01942 46.0 1 2 1 2 0 -0.2 0 477.0 mg/mL -0.27 1.02 4.27 -1 2 1 37.3 Å² 0 8.15 m³·mol^-1 3.37 Å³ 0 1 Yes No Yes No DB01526 290.4 2 2 2 2 4 3.4 0 0.0481 mg/mL 2.95 -3.8 17.5 -0.82 0 2 2 40.46 Å² 0 85.33 m³·mol^-1 34.52 Å³ 4 1 Yes Yes No No DB03051 116.1 1 2 2 3 1 0.2 1 364.0 mg/mL 0.22 0.5 3.83 -4.2 -1 3 1 46.53 Å² 1 26.38 m³·mol^-1 10.97 Å³ 1 1 Yes No No No DB03286 250.2 6 5 8 10 1 -2.1 3 54.6 mg/mL -3 -0.66 11.92 7.51 1 9 6 165.83 Å² 3 51.3 m³·mol^-1 21.73 Å³ 1 1 No No No No DB14103 180.2 2 3 5 5 0 -2.3 4 7.39 mg/mL -4.4 -1.4 1.89 9.09 0 5 3 104.24 Å² 4 40.22 m³·mol^-1 17.19 Å³ 0 1 Yes No No No DB08735 310.3 2 3 6 4 3 2.6 4 0.0806 mg/mL 2.72 -3.6 5.63 -2.5 -1 3 2 66.76 Å² 4 87.99 m³·mol^-1 32.82 Å³ 3 1 Yes Yes No No DB07849 247.4 2 2 12 3 0 1.2 11 0.0263 mg/mL 1.04 -4 2.51 9.14 0 3 2 63.32 Å² 11 69.8 m³·mol^-1 30.63 Å³ 0 1 Yes Yes No No DB02104 384.4 2 3 6 9 3 2.0 6 0.188 mg/mL 2.02 -3.3 16.06 3.89 0 9 2 121.64 Å² 6 111.35 m³·mol^-1 41.4 Å³ 3 1 Yes Yes No Yes DB07069 195.2 3 4 6 5 1 0.4 3 2.91 mg/mL 0.22 -1.8 3.25 -1.4 -1 4 3 86.63 Å² 3 48.1 m³·mol^-1 18.51 Å³ 1 1 Yes Yes No No DB08767 165.2 1 1 3 3 1 0.7 3 1.82 mg/mL 0.65 -2 16.04 -2.4 0 2 1 52.32 Å² 3 45.65 m³·mol^-1 17.14 Å³ 1 1 Yes Yes No No DB03530 469.5 4 7 12 12 2 0.7 7 0.0379 mg/mL 0.59 -4.1 2.51 4.07 -2 11 4 193.63 Å² 9 109.93 m³·mol^-1 44.32 Å³ 2 1 No Yes No No DB13517 1031.2 12 12 38 25 4 -2.2 29 0.0169 mg/mL -3.8 -4.8 3.42 11.7 0 16 14 412.13 Å² 28 276.76 m³·mol^-1 108.07 Å³ 4 0 No No No Yes DB07077 235.0 3 1 4 6 2 -0.4 4 0.765 mg/mL 0.76 -2.5 14.65 10.09 1 6 3 103.09 Å² 3 59.64 m³·mol^-1 25.22 Å³ 2 1 Yes Yes No No DB13417 222.2 1 3 4 6 2 -0.8 3 4.72 mg/mL -1.1 -1.7 13.34 4 0 5 1 67.35 Å² 3 57.25 m³·mol^-1 22.7 Å³ 2 1 Yes No No No DB01814 454.7 1 3 27 4 0 11.5 26 2.97e-05 mg/mL 10.17 -7.2 4.52 -7 -1 3 1 63.6 Å² 26 133.79 m³·mol^-1 60.06 Å³ 0 0 No No No No DB03569 192.1 5 6 6 7 1 -1.8 0 145.0 mg/mL -2.5 -0.12 2.89 -3.8 -2 7 5 127.45 Å² 1 38.04 m³·mol^-1 15.66 Å³ 1 1 Yes No No No DB13774 332.6 0 0 15 1 1 8.4 15 3.57e-06 mg/mL 3.52 -8 18.11 1 0 0 0 Å² 15 120.4 m³·mol^-1 45.32 Å³ 1 1 Yes Yes No No DB08509 308.8 0 1 9 4 2 3.6 9 0.0166 mg/mL 3.64 -4.3 6.79 0 3 0 36.28 Å² 9 84.44 m³·mol^-1 33.99 Å³ 2 1 Yes Yes Yes No DB13244 151.2 1 2 1 3 1 -0.8 1 3.65 mg/mL -1.5 -1.6 3.87 9.53 0 3 2 63.32 Å² 2 41.79 m³·mol^-1 15.53 Å³ 1 1 Yes No No No DB15477 418.4 7 8 10 9 4 -0.1 3 2.63 mg/mL 0.41 -2.2 8.31 -2.9 0 9 7 167.91 Å² 3 103.79 m³·mol^-1 40.97 Å³ 4 1 No Yes No No DB04612 534.7 3 3 12 8 4 4.3 9 0.00741 mg/mL 3.64 -4.9 12.39 8.6 1 5 3 99.77 Å² 9 150.04 m³·mol^-1 60 Å³ 4 1 No No No Yes DB02501 274.3 5 5 12 9 0 -2.2 10 0.41 mg/mL -3 -2.8 3.23 12.16 -1 9 6 169.09 Å² 9 74.78 m³·mol^-1 26.29 Å³ 0 1 No No No No DB07642 381.4 2 2 5 6 4 3.1 5 0.0488 mg/mL 3.24 -3.9 16.54 8.31 2 6 2 90.29 Å² 5 110.02 m³·mol^-1 41.08 Å³ 4 1 Yes Yes No No DB02624 101.1 1 1 0 3 1 -0.6 0 695.0 mg/mL -0.9 0.84 7.33 1 2 1 52.32 Å² 0 23.41 m³·mol^-1 9.47 Å³ 1 1 Yes No No No DB15686 291.3 4 6 5 9 3 -1.4 3 13.1 mg/mL -1.9 -1.4 12.13 0.65 0 8 4 149.92 Å² 2 81.95 m³·mol^-1 26.99 Å³ 3 1 Yes No No No DB14094 446.7 1 3 16 3 1 8.7 15 0.000414 mg/mL 9.03 -6 19.44 -0.86 0 3 1 54.37 Å² 15 137.43 m³·mol^-1 56.76 Å³ 1 0 No No No No DB07234 293.3 2 3 5 5 3 2.3 3 0.0669 mg/mL 1.92 -3.6 10.93 5.88 0 5 2 71.09 Å² 5 86.09 m³·mol^-1 30.99 Å³ 3 1 Yes Yes No No DB13528 362.9 1 3 2 3 4 3.0 1 0.00677 mg/mL 3.28 -4.7 12.7 -3.8 0 3 1 54.37 Å² 1 99.94 m³·mol^-1 39.66 Å³ 4 1 Yes Yes No No DB08074 203.2 1 3 2 5 2 1.3 2 1.05 18.22 3.17 0 4 1 69.62 Å² 2 60.61 m³·mol^-1 21.8 Å³ 2 1 Yes Yes No No DB07490 322.7 1 5 3 7 2 4.6 2 0.0028 mg/mL 4.53 -5.1 4.39 -7.6 -1 5 1 111.87 Å² 4 81.78 m³·mol^-1 29.44 Å³ 2 1 Yes Yes No No DB04296 145.2 2 3 5 4 0 -3.3 4 91.6 mg/mL -2.9 -0.2 2.25 9.11 0 4 2 80.39 Å² 4 34.84 m³·mol^-1 14.41 Å³ 0 1 Yes No No No DB02626 777.8 9 12 20 21 2 -2.6 14 0.563 mg/mL -5 -3.1 7.93 -5.7 0 12 9 296.22 Å² 14 191.17 m³·mol^-1 78.48 Å³ 2 0 No No No No DB03601 256.3 2 3 3 4 3 2.1 1 0.133 mg/mL 2.49 -3.3 7.79 -4.9 0 4 2 66.76 Å² 1 69.31 m³·mol^-1 26.41 Å³ 3 1 Yes Yes No No DB04080 180.2 2 4 5 4 1 1.1 3 4.84 mg/mL 1.35 -1.6 2.49 -2 4 2 74.6 Å² 3 43.66 m³·mol^-1 16.55 Å³ 1 1 Yes Yes No No DB04179 118.1 0 0 0 1 2 2.3 0 0.815 mg/mL 2.13 -2.2 -2.9 0 0 0 13.14 Å² 0 34.9 m³·mol^-1 12.33 Å³ 2 1 Yes No Yes No DB04392 336.3 0 4 2 6 4 2.9 2 0.0673 mg/mL 2.69 -3.7 2.06 -6.9 -2 4 0 86.74 Å² 2 85.33 m³·mol^-1 32.8 Å³ 4 1 Yes Yes No No DB02621 421.6 2 3 2 6 3 3.6 1 0.0204 mg/mL 4.31 -4.3 11.36 -4.4 0 4 2 84.86 Å² 1 115.96 m³·mol^-1 44.76 Å³ 3 1 Yes Yes No No DB03573 364.4 4 5 15 7 1 1.8 11 0.149 mg/mL 1.48 -3.4 4 -3.4 -1 5 4 115.73 Å² 11 96.53 m³·mol^-1 39.79 Å³ 1 1 Yes Yes No No DB01442 209.2 1 0 3 4 2 1.4 3 2.71 mg/mL 1.27 -1.9 9.99 1 4 1 53.71 Å² 3 55.94 m³·mol^-1 22.38 Å³ 2 1 Yes Yes No No DB04287 487.6 2 3 18 5 3 6.7 16 3.21e-05 mg/mL 6.89 -7.2 4.26 -0.97 -1 4 2 75.63 Å² 16 142.74 m³·mol^-1 56.67 Å³ 3 0 No No No Yes DB04599 219.2 0 2 3 4 2 1.2 2 2.47 mg/mL 1.11 -2 -4.8 0 3 0 46.61 Å² 2 58.96 m³·mol^-1 22.6 Å³ 2 1 Yes Yes No No DB07040 273.2 2 3 1 6 3 1.6 1 0.489 mg/mL 1.75 -2.8 13.45 1.19 0 4 2 108.3 Å² 1 69.28 m³·mol^-1 25.06 Å³ 3 1 Yes Yes No No DB02004 405.3 2 2 5 6 3 3.7 5 0.0123 mg/mL 4.16 -4.5 19.77 8.8 1 6 2 96.28 Å² 5 118.92 m³·mol^-1 41.44 Å³ 3 1 Yes Yes No No DB03216 233.2 3 5 3 7 3 -1.2 1 6.86 mg/mL -1.2 -1.5 13.19 5.09 0 6 3 110.08 Å² 1 61.44 m³·mol^-1 22.39 Å³ 3 1 Yes No No No DB08924 264.6 0 0 3 1 1 4.0 4 4.04 4.36 0 1 0 12.36 Å² 4 67.97 m³·mol^-1 25.36 Å³ 1 1 Yes Yes Yes No DB08358 340.4 1 3 2 5 5 2.5 2 0.00792 mg/mL 2.4 -4.6 11.95 4.27 0 3 2 70.67 Å² 2 99.63 m³·mol^-1 37.69 Å³ 5 1 Yes Yes No No DB03892 215.3 4 2 9 6 0 -2.9 9 -2.2 2.34 12.02 1 5 5 115.34 Å² 7 68.78 m³·mol^-1 23.68 Å³ 0 1 Yes No No No DB08179 304.3 3 4 7 6 2 3.5 4 0.0515 mg/mL 4.24 -3.8 8.79 -4.4 0 4 3 96.22 Å² 4 80.35 m³·mol^-1 30.84 Å³ 2 1 Yes Yes No No DB03079 330.2 4 6 8 9 3 -1.8 4 2.41 mg/mL -2.5 -2.1 1.22 5.31 -2 7 4 134.27 Å² 4 72.44 m³·mol^-1 29.51 Å³ 3 1 Yes No No No DB08023 307.4 0 3 3 5 4 4.0 3 0.056 mg/mL 3.38 -3.7 5.54 0 4 0 46.32 Å² 3 92.63 m³·mol^-1 34.85 Å³ 4 1 Yes Yes No No DB07133 365.5 2 2 8 5 3 2.5 6 0.0119 mg/mL 2.47 -4.5 15.45 7.7 1 3 2 75.43 Å² 6 106.48 m³·mol^-1 39.36 Å³ 3 1 Yes Yes No Yes DB13163 172.3 2 2 3 2 1 1.1 1 8.31 mg/mL 1.19 -1.3 18.93 -0.69 0 2 2 40.46 Å² 1 49.37 m³·mol^-1 20.11 Å³ 1 1 Yes Yes No No DB02888 624.7 0 3 17 8 4 7.1 16 0.000295 mg/mL 6.88 -6.3 5.56 0 6 0 87.19 Å² 16 165.88 m³·mol^-1 64.55 Å³ 4 0 No No No Yes DB04292 236.3 3 2 7 4 1 -1.2 6 0.192 mg/mL -1.3 -3.1 2.27 9.99 1 4 3 75.35 Å² 6 67.53 m³·mol^-1 26.95 Å³ 1 1 Yes No No No DB03825 443.6 2 1 8 5 4 6.2 8 0.000496 mg/mL 6.71 -6 18.72 2.34 1 4 2 63.5 Å² 7 138.49 m³·mol^-1 52.04 Å³ 4 1 No No No Yes DB07936 451.5 1 4 7 8 4 2.7 6 0.0962 mg/mL 2.53 -3.7 12.76 8.81 1 6 1 79.18 Å² 6 126.93 m³·mol^-1 50.13 Å³ 4 1 Yes Yes No Yes DB08606 293.4 2 3 5 6 3 -0.0 4 0.996 mg/mL 0.44 -2.5 13.47 8.71 1 5 3 91.06 Å² 4 82.52 m³·mol^-1 31.34 Å³ 3 1 Yes Yes No No DB07981 428.9 2 3 10 6 3 4.0 8 0.00371 mg/mL 3.2 -5.1 14.85 -1.8 0 4 2 80.56 Å² 7 116.76 m³·mol^-1 45.66 Å³ 3 1 Yes Yes No Yes DB14672 328.7 1 2 3 5 3 3.0 3 0.0125 mg/mL 3.36 -4.4 11.38 -1.8 0 3 1 67.76 Å² 3 87.05 m³·mol^-1 32.2 Å³ 3 1 Yes Yes No No DB04015 169.2 2 2 5 3 0 -3.1 4 29.7 mg/mL -1.7 -0.76 0.25 9.84 0 3 2 63.32 Å² 4 39.91 m³·mol^-1 16.34 Å³ 0 1 Yes No No No DB02729 824.9 4 7 16 13 9 6.7 12 0.00538 mg/mL 7.82 -5.2 9.72 2.82 0 7 6 179.57 Å² 12 237.82 m³·mol^-1 87.62 Å³ 9 0 No No No Yes DB09245 207.2 1 2 3 4 2 1.2 2 54.9 mg/mL 1.41 -0.58 14.61 -1.7 0 3 1 49.77 Å² 2 54.7 m³·mol^-1 21.75 Å³ 2 1 Yes Yes No No DB08455 312.4 2 3 7 3 1 5.7 1 0.00119 mg/mL 5.44 -5.4 5.01 -5.9 -1 3 2 57.53 Å² 5 99.68 m³·mol^-1 36.52 Å³ 1 1 No Yes No No DB08653 160.2 1 0 2 2 2 1.3 2 1.34 mg/mL 1.49 -2.1 17.17 9.73 1 1 2 41.81 Å² 2 50.37 m³·mol^-1 18.34 Å³ 2 1 Yes Yes No No DB08421 184.3 2 1 3 3 1 1.0 2 7.41 mg/mL 0.82 -1.4 15.86 8.88 1 2 2 41.13 Å² 2 53.19 m³·mol^-1 21.62 Å³ 1 1 Yes Yes No No DB07831 429.4 2 2 8 5 3 6.6 8 0.00137 mg/mL 4.97 -5.5 11.12 2.12 0 3 3 70.23 Å² 8 117.84 m³·mol^-1 43.14 Å³ 3 1 Yes Yes No Yes DB02968 437.5 4 6 11 10 2 -2.9 10 0.106 mg/mL -3.2 -3.6 1.32 8.76 0 9 3 177.2 Å² 10 128.06 m³·mol^-1 42.34 Å³ 2 1 Yes No No No DB02930 523.2 7 11 14 17 3 -4.0 8 2.26 mg/mL -4.6 -2.4 0.82 4.9 -4 13 7 262.06 Å² 8 103.81 m³·mol^-1 40.87 Å³ 3 0 No No No Yes DB08318 247.3 2 3 5 7 2 1.2 5 3.86 mg/mL 1.72 -1.8 15.21 5.3 0 7 2 109.17 Å² 5 68.78 m³·mol^-1 25.3 Å³ 2 1 Yes Yes No No DB08085 216.3 0 1 7 1 1 5.1 6 0.000471 mg/mL 5.02 -5.7 17.15 -7.3 0 1 0 17.07 Å² 7 69.15 m³·mol^-1 27.01 Å³ 1 1 No Yes Yes No DB02690 176.2 1 3 1 4 2 2.2 0 1.04 mg/mL 0.47 -2.2 7.65 1.72 0 3 2 61.69 Å² 0 49.37 m³·mol^-1 17.33 Å³ 2 1 Yes Yes No No DB08845 146.1 2 5 6 5 0 -0.9 3 53.1 mg/mL -0.11 -0.44 2.66 -9.7 -2 5 2 91.67 Å² 4 28.88 m³·mol^-1 12.17 Å³ 0 1 Yes No No No DB04505 415.9 1 3 9 8 3 3.0 9 0.0241 mg/mL 2.74 -4.2 18.59 5.06 0 7 1 97.31 Å² 8 111.79 m³·mol^-1 42.98 Å³ 3 1 Yes Yes No Yes DB00614 225.2 0 3 2 8 2 1.0 2 0.364 mg/mL 0.87 -2.8 -2.4 0 4 0 98.18 Å² 3 50.08 m³·mol^-1 19.78 Å³ 2 1 Yes Yes No No DB03034 361.4 1 3 1 7 4 1.2 1 1.44 mg/mL 0.65 -2.4 5.45 6.2 -1 7 1 73.32 Å² 2 94.94 m³·mol^-1 36.75 Å³ 4 1 Yes Yes No No DB03009 321.3 0 3 4 5 2 3.0 4 0.0584 mg/mL 0.98 -3.7 5.51 -3.4 -1 4 1 61.77 Å² 4 73.58 m³·mol^-1 28.39 Å³ 2 1 Yes Yes No No DB14708 205.7 1 2 2 3 1 1.6 2 0.388 mg/mL 1.85 -2.7 4.89 -1 2 1 46.17 Å² 1 48.59 m³·mol^-1 19.31 Å³ 1 1 Yes Yes No No DB03341 1046.7 10 15 33 26 5 -3.3 24 2.04 mg/mL -4.1 -2.7 0.83 4.89 -4 17 11 391.45 Å² 24 228.42 m³·mol^-1 92.57 Å³ 5 0 No No No Yes DB14080 162.2 1 3 4 4 0 0.3 3 0.136 mg/mL -0.71 -3.4 3.82 -2 -1 3 2 69.23 Å² 6 48.5 m³·mol^-1 15.05 Å³ 0 1 Yes No No No DB03678 375.4 1 2 5 3 4 5.9 5 0.000344 mg/mL 5.71 -6 19.07 3.71 0 3 1 37.81 Å² 5 108.09 m³·mol^-1 37.5 Å³ 4 1 No No Yes No DB03760 208.3 1 2 10 2 0 1.8 7 0.103 mg/mL 2.2 -3.3 4.91 -9.6 -1 2 3 37.3 Å² 7 55.94 m³·mol^-1 23.27 Å³ 0 1 Yes Yes Yes No DB02686 496.6 7 7 22 11 2 0.8 15 3.84 mg/mL 0.38 -2.1 11.94 -3 0 11 7 178.53 Å² 15 119.17 m³·mol^-1 54.73 Å³ 2 0 No No No No DB07396 455.8 3 4 8 7 3 3.9 4 0.00635 mg/mL 3.38 -4.9 3.25 4.41 -1 5 3 98.74 Å² 4 108.1 m³·mol^-1 41.06 Å³ 3 1 Yes Yes No No DB08257 228.3 3 3 8 5 1 1.0 5 0.809 mg/mL 0.89 -2.4 4.32 -0.62 -1 3 3 78.43 Å² 5 59.49 m³·mol^-1 25.24 Å³ 1 1 Yes Yes No No DB02025 363.4 5 6 16 9 0 -2.7 11 0.478 mg/mL -3 -2.9 1.94 9.15 -1 7 6 158.82 Å² 11 87.21 m³·mol^-1 36.7 Å³ 0 0 No No No No DB08670 421.5 4 4 14 8 1 2.0 11 0.0308 mg/mL 1.73 -4.1 11.98 8.12 1 5 4 130.75 Å² 11 113.55 m³·mol^-1 46.24 Å³ 1 1 Yes Yes No No DB04763 305.4 1 2 4 4 2 2.6 4 0.000152 mg/mL -2.7 -6.4 10.3 1 2 1 64.04 Å² 4 86.31 m³·mol^-1 34.14 Å³ 2 1 Yes No No No DB07091 386.5 2 2 9 7 3 1.7 6 0.114 mg/mL 1.2 -3.5 15.17 11.48 1 5 3 108.51 Å² 7 118.1 m³·mol^-1 43.05 Å³ 3 1 Yes Yes No Yes DB09285 395.4 1 2 7 6 3 3.6 8 0.0861 mg/mL 4.77 -3.7 14.21 5.86 0 5 1 63.69 Å² 8 97.79 m³·mol^-1 38.37 Å³ 3 1 Yes Yes No Yes DB07629 472.0 2 3 6 7 5 3.9 4 0.00445 mg/mL 3.14 -5 11.98 6.61 0 4 3 90.12 Å² 4 125.69 m³·mol^-1 51.19 Å³ 5 1 Yes Yes No No DB03960 449.5 4 4 9 8 5 4.6 6 0.0573 mg/mL 4.02 -3.9 9.2 4.3 0 7 4 114.62 Å² 6 122.19 m³·mol^-1 48.06 Å³ 5 1 Yes Yes No Yes DB09198 480.5 1 4 10 9 4 4.3 10 0.0181 mg/mL 4.31 -4.4 7.61 3.96 0 7 1 102.88 Å² 10 129.63 m³·mol^-1 49.64 Å³ 4 1 Yes No No Yes DB01453 352.5 1 2 8 4 3 3.1 6 0.114 mg/mL 2.9 -3.5 14.11 8.28 1 3 1 43.78 Å² 6 104.69 m³·mol^-1 39.71 Å³ 3 1 Yes Yes No Yes DB08069 206.3 1 1 1 4 2 3.0 1 0.296 mg/mL 2.4 -2.8 7.5 3.33 0 2 2 53.65 Å² 1 61.35 m³·mol^-1 21.47 Å³ 2 1 Yes Yes No No DB04062 164.2 4 4 4 5 1 -2.0 0 827.0 mg/mL -1.9 0.7 11.3 -3.6 0 5 4 90.15 Å² 0 34.38 m³·mol^-1 15.28 Å³ 1 1 Yes No No No DB02699 300.4 1 2 6 2 1 4.6 1 0.0121 mg/mL 4.03 -4.4 16.44 -2.2 0 2 1 37.3 Å² 5 98.62 m³·mol^-1 36.69 Å³ 1 1 Yes Yes Yes No DB02309 365.2 6 9 10 13 3 -3.0 4 2.1 mg/mL -6.2 -2.3 1.18 -3.7 -2 8 7 194.32 Å² 4 73.38 m³·mol^-1 30.66 Å³ 3 1 No No No No DB11290 283.5 0 2 15 2 0 9.6 16 1.02e-05 mg/mL 7.15 -7.9 4.95 -1 2 0 40.13 Å² 48 97.12 m³·mol^-1 38.17 Å³ 0 0 No No No No DB04182 267.3 5 6 13 7 0 -4.5 9 21.3 mg/mL -4.6 -1.1 1.87 9.3 0 7 5 141.08 Å² 9 61.13 m³·mol^-1 26.08 Å³ 0 1 Yes No No No DB03901 113.1 1 2 1 3 1 -0.8 1 -1 11.75 -2.1 0 2 1 46.17 Å² 1 27.16 m³·mol^-1 10.7 Å³ 1 1 Yes No No No DB02778 324.1 6 8 12 11 1 -4.8 6 16.0 mg/mL -2.8 -1.3 0.93 -3.6 -4 9 6 183.21 Å² 6 56.64 m³·mol^-1 24.91 Å³ 1 1 No No No No DB03544 201.1 4 5 7 6 0 -4.7 4 42.9 mg/mL -3 -0.67 1.5 9.9 -2 6 4 120.85 Å² 4 39.52 m³·mol^-1 16.25 Å³ 0 1 Yes No No No DB02419 185.2 0 2 4 4 1 1.2 2 31.0 mg/mL 0.96 -0.78 -4.5 0 2 0 46.61 Å² 3 47.71 m³·mol^-1 19.67 Å³ 1 1 Yes Yes No No DB04738 767.9 6 9 12 15 2 3.8 9 0.00543 mg/mL 2.57 -5.2 3.43 -0.6 -2 10 6 220.54 Å² 10 206.55 m³·mol^-1 81.15 Å³ 2 0 No No No No DB08922 426.6 0 3 6 6 5 3.8 6 0.0317 mg/mL 3.74 -4.1 7.73 1 5 0 56.75 Å² 6 120.29 m³·mol^-1 48.39 Å³ 5 1 Yes Yes No Yes DB06955 454.3 2 4 6 7 5 5.1 4 0.000674 mg/mL 4.91 -5.8 3.21 -2 4 5 121.97 Å² 2 117.14 m³·mol^-1 43.12 Å³ 5 1 Yes Yes No No DB08589 212.2 1 2 5 5 1 1.3 4 2.64 mg/mL 1.36 -1.9 8.44 -4.6 0 4 1 64.99 Å² 4 52.99 m³·mol^-1 20.61 Å³ 1 1 Yes Yes No No DB13705 623.0 0 2 21 6 2 10.7 21 3.1e-06 mg/mL 0.74 -8.4 -7.5 2 2 0 52.6 Å² 21 207.03 m³·mol^-1 79.51 Å³ 2 0 No No No No DB04126 316.4 4 5 14 7 0 1.1 10 2.42 mg/mL 0.63 -2.1 4.25 -2.8 -1 5 4 115.73 Å² 10 80.99 m³·mol^-1 34.67 Å³ 0 1 Yes Yes No No DB04002 317.4 3 3 10 6 1 0.4 8 0.0604 mg/mL 0.012 -3.7 9.48 8.02 1 4 4 101.29 Å² 8 81.84 m³·mol^-1 33.89 Å³ 1 1 Yes Yes No No DB08120 207.4 1 1 9 2 0 1.1 7 0.0753 mg/mL 1.4 -3.4 9.82 -0.58 0 1 3 43.09 Å² 7 57.76 m³·mol^-1 23.64 Å³ 0 1 Yes Yes No No DB02496 214.1 4 6 9 7 0 -3.0 5 27.6 mg/mL -1.9 -0.89 1.48 -3.6 -2 6 4 124.29 Å² 5 40.77 m³·mol^-1 17.18 Å³ 0 1 Yes No No No DB07382 332.4 2 4 5 8 5 2.7 5 0.0213 mg/mL 2.79 -4.2 12.38 6.69 0 6 4 107.2 Å² 5 93.8 m³·mol^-1 35.67 Å³ 5 1 Yes Yes No No DB02599 264.3 2 2 4 5 2 2.5 4 0.435 mg/mL 1.31 -2.8 11.4 5.87 0 4 3 93.5 Å² 4 77.71 m³·mol^-1 28.69 Å³ 2 1 Yes Yes No No DB07647 344.4 2 3 6 5 4 4.0 5 0.00744 mg/mL 3.52 -4.7 12.28 7.07 1 4 3 73.83 Å² 5 105.13 m³·mol^-1 37.69 Å³ 4 1 Yes Yes No No DB04722 497.3 2 3 9 7 3 4.2 8 0.000809 mg/mL 1.59 -5.8 12.03 6.31 0 5 2 91.87 Å² 7 124.2 m³·mol^-1 47.28 Å³ 3 1 Yes No No Yes DB07144 386.5 2 2 4 5 3 4.8 5 0.00217 mg/mL 5.17 -5.2 17.61 7.29 1 5 2 87.05 Å² 5 118.57 m³·mol^-1 44.56 Å³ 3 1 No Yes No No DB03300 700.5 8 10 15 21 5 -2.8 9 0.765 mg/mL -4.3 -3 1.86 -0.032 -3 16 11 311.44 Å² 9 160.6 m³·mol^-1 61.05 Å³ 5 0 No No No Yes DB02871 160.3 0 1 3 1 1 1.6 3 4.03 mg/mL 1 -1.6 -6.4 0 1 0 17.07 Å² 3 46.49 m³·mol^-1 18.77 Å³ 1 1 Yes Yes Yes No DB13566 321.5 1 1 4 2 4 4.1 3 0.0106 mg/mL 4.14 -4.5 13.19 8.95 1 2 1 23.47 Å² 3 100.32 m³·mol^-1 36.89 Å³ 4 1 Yes Yes Yes No DB08734 394.7 2 0 6 7 2 2.7 6 0.032 mg/mL 2.8 -4.1 20 7.27 1 7 2 98.46 Å² 6 94.32 m³·mol^-1 38 Å³ 2 1 Yes Yes No No DB04767 487.6 5 5 17 10 1 0.2 13 0.0589 mg/mL -0.98 -3.9 8.59 11.37 1 7 6 174.47 Å² 13 136.29 m³·mol^-1 51.28 Å³ 1 0 No No No No DB03349 426.1 5 8 8 12 3 -2.5 4 3.26 mg/mL -3.7 -2.1 1.22 4 -2 10 5 186.07 Å² 4 81.69 m³·mol^-1 33.01 Å³ 3 1 Yes No No No DB13608 400.6 2 0 12 4 2 6.4 10 0.000298 mg/mL 6.92 -6.1 12.62 -4.5 0 2 2 42.52 Å² 10 123.81 m³·mol^-1 47.34 Å³ 2 1 No No No No DB07168 360.4 3 4 7 8 4 3.1 8 0.0565 mg/mL 3.49 -3.8 12.29 4.47 0 7 4 114.34 Å² 7 107.09 m³·mol^-1 40.15 Å³ 4 1 Yes Yes No Yes DB03317 684.6 2 4 12 8 8 4.5 8 0.00697 mg/mL 1.54 -5.1 3.35 -2 4 4 92.22 Å² 8 185.02 m³·mol^-1 77.1 Å³ 8 1 No No No Yes DB08129 205.2 2 1 3 2 1 1.0 3 7.8 mg/mL 1.35 -1.4 14.05 9.11 1 2 2 46.25 Å² 3 46.47 m³·mol^-1 17.63 Å³ 1 1 Yes Yes No No DB02628 442.6 3 3 10 7 3 2.9 7 0.0362 mg/mL 2.45 -4.1 12.54 8.6 1 4 3 90.54 Å² 7 124.46 m³·mol^-1 49.19 Å³ 3 1 Yes Yes No Yes DB07539 314.3 2 3 4 6 3 2.1 3 0.0808 mg/mL 2.15 -3.6 3.9 1.47 -1 4 3 103.39 Å² 3 93.35 m³·mol^-1 31.12 Å³ 3 1 Yes Yes No No DB02340 147.1 3 4 6 5 0 -1.5 3 84.6 mg/mL -1.8 -0.24 3.61 -1.5 -1 4 3 86.63 Å² 3 31.48 m³·mol^-1 13.43 Å³ 0 1 Yes No No No DB08498 400.8 2 5 6 8 3 2.5 5 0.0033 mg/mL 2.61 -5.1 5.51 -7 -1 5 2 118.64 Å² 5 99.14 m³·mol^-1 37.08 Å³ 3 1 Yes Yes No No DB07004 279.4 3 1 8 5 1 2.8 6 0.0237 mg/mL 2.32 -4.1 11.8 -3 0 1 3 66.3 Å² 6 76.31 m³·mol^-1 30.89 Å³ 1 1 Yes Yes No No DB13725 281.4 1 0 6 1 2 4.9 6 0.000317 mg/mL 5.16 -6 10.62 1 1 1 12.03 Å² 6 91.53 m³·mol^-1 34.17 Å³ 2 1 No Yes Yes No DB03275 120.2 2 1 3 3 0 -1.4 2 -1.4 9.98 8.08 1 2 3 69.11 Å² 2 30.05 m³·mol^-1 11.81 Å³ 0 1 Yes No No No DB01711 198.1 1 1 2 1 1 1.5 1 0.481 mg/mL 1.92 -2.6 13.68 -3.4 0 1 1 20.23 Å² 1 33.96 m³·mol^-1 12.41 Å³ 1 1 Yes No Yes No DB07413 466.6 4 5 17 9 3 2.9 15 0.0385 mg/mL 2.76 -4.1 12.47 10.16 1 8 4 131.34 Å² 15 128.44 m³·mol^-1 54.78 Å³ 3 1 Yes Yes No Yes DB04744 174.2 1 3 1 3 2 1.3 0 1.8 mg/mL 0.98 -2 5.32 -5.4 -1 3 1 54.37 Å² 0 48.15 m³·mol^-1 16.42 Å³ 2 1 Yes No No No DB04771 489.6 4 5 14 12 2 1.3 12 0.0309 mg/mL 0.83 -4.2 13.89 11.28 1 8 4 188.73 Å² 12 131.2 m³·mol^-1 52.01 Å³ 2 1 Yes No No No DB13406 271.3 3 3 7 6 1 1.0 5 0.686 mg/mL 0.95 -2.6 4.35 2.11 -1 4 3 101.29 Å² 4 69.93 m³·mol^-1 28.43 Å³ 1 1 Yes Yes No No DB07418 340.2 1 6 5 10 2 2.2 4 0.0116 mg/mL 2.93 -4.5 0.85 -1 6 1 147.4 Å² 6 77.82 m³·mol^-1 27.79 Å³ 2 1 Yes Yes No No DB07370 332.5 4 4 11 6 2 1.4 7 1.18 mg/mL 1.48 -2.4 12.18 4.18 0 6 4 96.52 Å² 7 86.66 m³·mol^-1 37.17 Å³ 2 1 Yes Yes No No DB02948 183.1 3 5 8 6 0 -2.2 4 21.9 mg/mL -2.2 -0.92 1.81 -5.6 -1 5 3 98.07 Å² 4 36.83 m³·mol^-1 15.06 Å³ 0 1 Yes No No No DB08603 332.8 2 3 9 5 1 1.7 9 0.055 mg/mL 1.68 -3.8 10.4 9.78 1 4 2 89.26 Å² 8 84.35 m³·mol^-1 34.06 Å³ 1 1 Yes Yes No No DB13791 524.0 1 1 8 2 4 7.2 8 0.000747 mg/mL 7.25 -5.8 13.9 8.96 1 2 1 23.47 Å² 8 132.64 m³·mol^-1 50.67 Å³ 4 0 No No Yes Yes DB08544 309.3 1 0 6 2 2 4.2 7 0.0017 mg/mL 4.17 -5.3 9.8 1 2 1 21.26 Å² 7 80.37 m³·mol^-1 30.34 Å³ 2 1 Yes Yes Yes No DB02091 206.3 1 3 1 4 2 1.3 1 0.259 mg/mL 0.84 -2.9 16.36 3.26 0 4 1 64.69 Å² 1 56.16 m³·mol^-1 21.53 Å³ 2 1 Yes Yes No No DB02047 226.3 1 2 4 2 2 3.5 3 0.0285 mg/mL 3.8 -3.9 4.71 -1 2 1 37.3 Å² 3 67.08 m³·mol^-1 25.22 Å³ 2 1 Yes Yes Yes No DB04546 266.3 4 5 5 8 3 -1.5 2 12.5 mg/mL -1.8 -1.3 12.46 7.28 1 7 4 126.65 Å² 2 64.42 m³·mol^-1 25.65 Å³ 3 1 Yes No No No DB02632 301.2 4 6 7 9 2 -0.4 3 14.4 mg/mL -0.66 -1.3 12.2 -3 0 8 4 142.52 Å² 4 66.5 m³·mol^-1 27.6 Å³ 2 1 Yes No No No DB02849 332.2 5 7 11 9 2 -4.0 7 2.09 mg/mL -4.2 -2.2 0.97 9.55 -2 8 5 149.21 Å² 7 74.75 m³·mol^-1 30.04 Å³ 2 1 Yes No No No DB13508 292.2 2 1 7 3 1 3.0 6 0.0879 mg/mL 3.08 -3.5 14.09 9.76 1 3 2 41.49 Å² 6 74.62 m³·mol^-1 30.46 Å³ 1 1 Yes Yes No No DB07567 445.6 2 2 8 5 5 5.3 6 0.00444 mg/mL 5.17 -5 9.78 8.9 1 5 2 62.16 Å² 6 129.81 m³·mol^-1 50.08 Å³ 5 1 No Yes No Yes DB02123 449.6 4 5 10 6 4 4.2 6 0.00793 mg/mL 2.61 -4.8 3.77 -0.29 -1 5 4 106.86 Å² 6 122.08 m³·mol^-1 52.08 Å³ 4 1 Yes No No Yes DB07857 297.8 1 1 4 3 3 3.2 4 0.00314 mg/mL 3.44 -5 14.63 9.68 1 2 2 54.7 Å² 4 87.48 m³·mol^-1 32.23 Å³ 3 1 Yes Yes No No DB01651 264.2 3 4 5 8 2 -1.8 2 264.0 mg/mL -0.82 0 2.96 -3.7 -1 8 3 114.68 Å² 2 54.2 m³·mol^-1 24.27 Å³ 2 1 Yes No No No DB04490 125.2 0 1 2 1 1 0.9 1 1.62 mg/mL 1.24 -1.9 9.92 4.86 0 1 1 12.89 Å² 1 36.75 m³·mol^-1 13.22 Å³ 1 1 Yes No Yes No DB07530 482.5 3 3 8 3 2 5.8 7 0.00107 mg/mL 4.98 -5.6 6.43 -2.7 -1 3 3 60.69 Å² 8 115.82 m³·mol^-1 45.78 Å³ 2 1 Yes No No No DB13756 548.7 3 5 8 9 6 1.2 5 0.0791 mg/mL 2.02 -3.8 7.18 0.27 0 8 3 131.75 Å² 5 140.05 m³·mol^-1 58.9 Å³ 6 1 No No No No DB04757 375.2 4 7 6 13 4 -2.4 3 3.53 mg/mL -3 -2 0.8 2.59 -1 12 5 190.75 Å² 3 77.51 m³·mol^-1 31.93 Å³ 4 1 No No No No DB07724 389.4 1 4 8 7 3 2.9 7 0.0244 mg/mL 2.77 -4.2 3.53 -4.5 -1 6 1 94.83 Å² 6 99 m³·mol^-1 39.74 Å³ 3 1 Yes Yes No Yes DB02880 338.2 2 2 5 3 2 4.0 3 0.0106 mg/mL 4.45 -4.5 7.93 -1.7 0 2 2 49.33 Å² 3 78.88 m³·mol^-1 30.16 Å³ 2 1 Yes Yes No No DB01970 365.5 6 7 22 8 0 -0.5 15 9.98 mg/mL -1.1 -1.6 12.65 0.22 0 7 6 141.69 Å² 15 92.93 m³·mol^-1 40.4 Å³ 0 0 No No No No DB03949 492.6 4 5 16 7 3 4.4 11 0.00135 mg/mL 4.16 -5.6 3.74 -4.1 -1 5 5 115.73 Å² 11 135.4 m³·mol^-1 51.49 Å³ 3 1 Yes No No Yes DB08176 177.2 0 0 4 1 1 2.7 3 0.0226 mg/mL 2.95 -3.9 8.52 1 1 1 23.85 Å² 4 62.71 m³·mol^-1 18.77 Å³ 1 1 Yes Yes Yes No DB07512 314.7 0 2 4 4 3 2.1 4 0.00346 mg/mL 3.29 -5 -4.9 0 3 0 52.6 Å² 4 82.5 m³·mol^-1 31.28 Å³ 3 1 Yes Yes No No DB08424 371.4 3 4 9 7 3 2.2 7 0.099 mg/mL 2.09 -3.6 13.62 2.18 0 6 3 110.6 Å² 7 97.88 m³·mol^-1 37.61 Å³ 3 1 Yes Yes No Yes DB02614 251.0 4 5 9 6 1 0.0 5 0.491 mg/mL 0.88 -2.7 4.04 -0.97 -1 5 4 106.86 Å² 5 59.67 m³·mol^-1 25.27 Å³ 1 1 Yes Yes No No DB03632 675.7 9 10 13 19 2 -1.8 8 0.171 mg/mL -5.1 -3.6 2.85 9.41 -1 12 10 288.32 Å² 8 174.52 m³·mol^-1 66.25 Å³ 2 0 No No No No DB03459 255.1 5 8 11 9 0 -3.1 6 6.73 mg/mL -2.7 -1.6 1.65 -3 8 5 161.23 Å² 6 46.97 m³·mol^-1 19.82 Å³ 0 1 Yes No No No DB02228 182.1 4 4 5 5 1 -1.5 1 257.0 mg/mL -2 0.15 11.02 -3 0 5 4 90.15 Å² 1 34.23 m³·mol^-1 15.64 Å³ 1 1 Yes No No No DB02235 165.2 1 3 2 4 0 -3.0 4 54.0 mg/mL -4.6 -0.49 1.74 9.11 0 4 2 80.39 Å² 4 39.34 m³·mol^-1 16.08 Å³ 0 1 Yes No No No DB02914 268.4 0 0 4 0 1 6.9 0 0.00223 mg/mL 5.67 -5.1 0 0 0 0 Å² 4 96.19 m³·mol^-1 34.33 Å³ 1 1 No No Yes No DB07717 446.6 1 2 6 3 5 5.1 5 0.00155 mg/mL 5.07 -5.5 14.69 -2.9 0 3 1 46.53 Å² 5 119.93 m³·mol^-1 48.99 Å³ 5 1 No Yes No No DB06997 422.4 2 3 8 7 4 3.9 5 0.0021 mg/mL 3.73 -5.3 10.63 5.02 0 3 3 96.11 Å² 5 109.44 m³·mol^-1 39.9 Å³ 4 1 Yes Yes No No DB02060 98.1 0 1 0 1 1 0.9 0 19.6 mg/mL 1.49 -0.7 -7.3 0 1 0 17.07 Å² 0 28.25 m³·mol^-1 11.15 Å³ 1 1 Yes No Yes No DB13716 278.3 0 2 10 4 1 4.1 10 0.00596 mg/mL 4.63 -4.7 -6.7 0 2 0 52.6 Å² 10 77.86 m³·mol^-1 32.15 Å³ 1 1 Yes Yes No No DB03385 82.1 0 1 0 2 1 0.4 0 585.0 mg/mL -0.014 0.85 14.78 6.83 0 1 1 28.68 Å² 0 23.6 m³·mol^-1 8.71 Å³ 1 1 Yes No Yes No DB11430 670.9 4 5 14 11 5 4.1 10 0.00633 mg/mL 4.82 -5 4.24 -2.9 -1 11 4 153.37 Å² 10 172.38 m³·mol^-1 73.59 Å³ 5 0 No No No Yes DB13534 424.9 0 2 7 6 4 5.1 7 0.00156 mg/mL 4.82 -5.4 11.58 2.43 0 3 1 73.44 Å² 7 114.75 m³·mol^-1 44.08 Å³ 4 1 Yes Yes No Yes DB02186 301.3 5 7 9 10 1 -3.5 4 44.5 mg/mL -5.1 -0.83 -2 -0.76 -1 8 5 162.62 Å² 4 57.02 m³·mol^-1 26.66 Å³ 1 1 Yes No No No DB07275 411.5 2 4 5 7 4 4.2 3 0.0392 mg/mL 2.53 -4 6.46 0.84 -1 6 2 99.07 Å² 4 112.18 m³·mol^-1 43.27 Å³ 4 1 Yes Yes No No DB07520 482.5 3 3 10 8 3 0.2 10 0.569 mg/mL 0.062 -2.9 11.96 9.2 1 6 3 113.76 Å² 9 107.33 m³·mol^-1 42.97 Å³ 3 1 Yes No No Yes DB04371 372.4 1 4 3 7 3 1.6 3 0.0739 mg/mL 1.52 -3.7 8.14 -4.8 0 5 1 106.77 Å² 3 85.24 m³·mol^-1 35.23 Å³ 3 1 Yes Yes No No DB07691 436.5 2 5 7 7 4 3.5 5 0.00691 mg/mL 4.19 -4.8 3.55 -4.1 -1 5 2 103.78 Å² 4 118.72 m³·mol^-1 44.6 Å³ 4 1 Yes Yes No No DB08014 397.5 0 3 10 6 3 4.5 10 0.0203 mg/mL 4.34 -4.3 4.41 0 5 0 64.55 Å² 10 116.55 m³·mol^-1 46.58 Å³ 3 1 Yes Yes No Yes DB03943 132.1 2 3 2 5 0 -3.6 3 168.0 mg/mL -4.3 0.1 2 8.43 0 4 3 106.41 Å² 3 28.35 m³·mol^-1 11.77 Å³ 0 1 Yes No No No DB13452 283.3 3 4 10 8 1 1.0 8 0.635 mg/mL 1.23 -2.6 12.88 3.37 0 6 3 99.61 Å² 8 78.74 m³·mol^-1 30.19 Å³ 1 1 Yes Yes No No DB04676 379.5 3 4 10 7 2 -0.2 9 0.0782 mg/mL -0.45 -3.7 1.54 9.38 0 6 3 112.73 Å² 8 101.88 m³·mol^-1 40.79 Å³ 2 1 Yes No No No DB01644 286.3 3 4 6 5 3 2.3 3 0.0589 mg/mL 2.84 -3.7 3.6 -6 -1 4 3 86.99 Å² 3 75.36 m³·mol^-1 28.86 Å³ 3 1 Yes Yes No No DB08674 435.5 1 3 0 7 6 2.8 1 0.1 mg/mL 2.53 -3.6 17.65 6.68 0 4 1 83.18 Å² 0 124.12 m³·mol^-1 44.76 Å³ 6 1 Yes Yes No No DB11456 321.5 0 0 4 3 1 4.9 4 0.000927 mg/mL 4.47 -5.5 0 0 0 27.69 Å² 4 70.28 m³·mol^-1 26.74 Å³ 1 1 Yes Yes Yes No DB04582 311.3 2 4 4 6 3 2.5 3 0.0604 mg/mL 2.73 -3.7 3.67 1.77 -1 5 2 91.65 Å² 3 84.11 m³·mol^-1 32.67 Å³ 3 1 Yes Yes No No DB02988 202.2 1 2 4 4 2 1.4 2 0.122 mg/mL 1.54 -3.2 4.5 3.48 0 3 3 76.94 Å² 3 66.27 m³·mol^-1 20.21 Å³ 2 1 Yes Yes No No DB08192 302.4 2 3 4 4 3 0.6 3 0.00974 mg/mL 1.19 -4.5 2.52 7.18 0 4 2 62.22 Å² 3 82.44 m³·mol^-1 33.11 Å³ 3 1 Yes Yes No No DB04330 608.4 2 7 7 9 6 4.6 5 0.000742 mg/mL 5.93 -5.9 3.92 -0.45 -1 8 2 135.55 Å² 5 152.6 m³·mol^-1 59.07 Å³ 6 0 No No No No DB08264 162.2 2 2 2 2 2 0.7 0 22.5 mg/mL 1 -0.86 13.2 -3.4 0 2 2 40.46 Å² 0 47.38 m³·mol^-1 16.89 Å³ 2 1 Yes Yes No No DB06887 385.4 3 5 8 9 2 0.5 5 0.11 mg/mL 0.45 -3.6 -1.4 -4.4 -1 5 3 125.04 Å² 4 94.08 m³·mol^-1 38.54 Å³ 2 1 Yes Yes No No DB06255 287.2 5 6 8 7 1 -3.5 4 12.5 mg/mL -1.4 -1.4 -1.1 5.57 -2 7 5 127.09 Å² 4 61.77 m³·mol^-1 25.08 Å³ 1 1 Yes No No No DB02519 342.3 3 5 2 7 4 1.0 1 0.0639 mg/mL -0.41 -3.7 -2.1 -2.8 -1 6 3 112.57 Å² 1 89.62 m³·mol^-1 33.2 Å³ 4 1 Yes No No No DB03343 132.1 3 5 4 5 0 0.0 2 691.0 mg/mL -0.41 0.61 3.1 -4 -2 5 2 103.65 Å² 2 57.9 m³·mol^-1 10.01 Å³ 0 1 Yes No No No DB01479 306.5 2 2 2 2 4 4.3 0 0.00469 mg/mL 3.48 -4.8 18.3 -0.47 0 2 2 40.46 Å² 0 89.27 m³·mol^-1 37.06 Å³ 4 1 Yes Yes No No DB13548 470.2 2 0 8 6 2 3.2 6 0.0133 mg/mL 2.9 -4.6 11.81 2 6 4 118.2 Å² 8 126.53 m³·mol^-1 40.74 Å³ 2 1 Yes Yes No No DB03380 180.2 3 2 4 4 1 -0.1 3 2.98 mg/mL -0.19 -1.8 9.52 8.03 1 3 3 89.34 Å² 3 48.92 m³·mol^-1 18.56 Å³ 1 1 Yes Yes No No DB06926 296.4 2 3 16 3 0 5.3 13 0.00298 mg/mL 5.19 -5 4.99 -1.6 -1 3 2 57.53 Å² 14 90.03 m³·mol^-1 37.26 Å³ 0 0 No Yes No No DB02241 455.5 3 4 9 8 5 3.4 6 0.016 mg/mL 4.62 -4.4 8.95 1.04 0 7 3 114.95 Å² 6 125.51 m³·mol^-1 46.89 Å³ 5 1 Yes Yes No Yes DB02864 582.6 3 6 14 10 4 3.5 12 0.0147 mg/mL 2.8 -4.6 3.6 6.08 -2 9 5 164.44 Å² 11 169.68 m³·mol^-1 66.04 Å³ 4 0 No No No Yes DB08559 352.4 3 5 7 7 3 0.8 4 6.2 mg/mL 0.068 -1.8 3.35 -2.6 -1 5 4 106.94 Å² 4 85.85 m³·mol^-1 35.04 Å³ 3 1 Yes Yes No No DB07546 376.4 2 5 7 8 4 2.4 6 0.167 mg/mL 1.61 -3.4 3.85 4.48 -1 6 2 97.86 Å² 6 117.48 m³·mol^-1 40.01 Å³ 4 1 Yes Yes No Yes DB14628 201.6 0 2 0 3 2 1.7 0 0.282 mg/mL 1.35 -2.8 -3.5 0 3 0 46.5 Å² 0 46.29 m³·mol^-1 17.36 Å³ 2 1 Yes No No No DB02173 508.6 1 7 6 8 5 4.7 6 5.04 3.79 5.12 -2 7 2 131.89 Å² 6 155.89 m³·mol^-1 58.14 Å³ 5 0 No No No Yes DB03461 743.4 9 14 20 24 5 -7.0 13 4.84 mg/mL -11 -2.2 0.66 4.87 -3 17 8 367.62 Å² 13 151.75 m³·mol^-1 62.91 Å³ 5 0 No No No Yes DB02561 180.2 5 5 6 6 1 -2.8 1 1190.0 mg/mL -2.8 0.82 10.29 -3.5 0 6 5 110.38 Å² 1 36.36 m³·mol^-1 16.02 Å³ 1 1 Yes No No No DB14630 217.2 2 3 5 5 1 -1.9 4 1.63 mg/mL -0.4 -2.1 -1.9 9.8 0 4 2 89.62 Å² 4 51.26 m³·mol^-1 20.62 Å³ 1 1 Yes No No No DB04672 304.2 2 5 6 9 2 0.5 4 4.64 mg/mL -0.36 -1.8 1.24 -4.2 -2 6 3 125.4 Å² 4 66.19 m³·mol^-1 25.93 Å³ 2 1 Yes Yes No No DB04082 188.3 1 1 11 2 0 3.9 10 0.0547 mg/mL 3.54 -3.5 13.06 -3.6 0 2 1 29.46 Å² 10 55.59 m³·mol^-1 24.87 Å³ 0 1 Yes Yes Yes No DB09192 302.5 0 0 4 2 3 3.4 4 0.0173 mg/mL 3.59 -4.2 9.27 1 1 0 8.17 Å² 4 94.81 m³·mol^-1 35.73 Å³ 3 1 Yes Yes Yes No DB02696 503.3 5 8 17 15 2 -4.0 13 6.51 mg/mL -3.1 -1.9 1.87 10.32 -1 10 6 227.41 Å² 13 105.46 m³·mol^-1 44.98 Å³ 2 0 No No No No DB03902 90.0 1 4 0 4 0 0.4 0 65.7 mg/mL -0.26 -0.14 1.36 -2 4 2 74.6 Å² 1 14.44 m³·mol^-1 6.23 Å³ 0 1 Yes No No No DB14718 354.2 0 3 1 5 4 2.5 1 0.0759 mg/mL 2.36 -3.7 18.38 2.75 0 4 0 55.96 Å² 1 99.17 m³·mol^-1 32.85 Å³ 4 1 Yes Yes No No DB03179 971.7 10 16 31 27 5 -4.3 21 3.03 mg/mL -4.1 -2.5 0.82 4.89 -4 20 10 402.32 Å² 22 215.2 m³·mol^-1 87.73 Å³ 5 0 No No No Yes DB08464 411.8 5 6 12 9 2 2.5 7 0.0399 mg/mL 3.38 -4 7.04 -4.1 0 7 5 145.55 Å² 7 101.46 m³·mol^-1 39.36 Å³ 2 1 Yes Yes No No DB08168 175.2 1 1 0 3 2 0.4 0 1.3 mg/mL 1.25 -2.1 3.37 0 2 1 52.32 Å² 0 50.53 m³·mol^-1 17.93 Å³ 2 1 Yes Yes No No DB08586 484.5 5 7 23 10 0 1.0 18 0.0396 mg/mL 1.11 -4.1 1.79 -1.5 -2 7 5 162.26 Å² 18 118.68 m³·mol^-1 50.77 Å³ 0 1 Yes No No No DB08019 373.9 4 1 8 5 3 2.1 8 0.00759 mg/mL 2.35 -4.7 10.19 2 5 4 75 Å² 8 108.71 m³·mol^-1 42.89 Å³ 3 1 Yes Yes No Yes DB07630 472.0 2 3 6 7 5 3.9 4 0.00445 mg/mL 3.14 -5 11.98 6.61 0 4 3 90.12 Å² 4 125.69 m³·mol^-1 51.5 Å³ 5 1 Yes Yes No No DB03865 362.8 2 1 4 4 4 4.5 2 0.000297 mg/mL 3.97 -6.1 9.27 10.06 1 2 4 87.63 Å² 3 116.55 m³·mol^-1 39.76 Å³ 4 1 Yes Yes No No DB04190 636.7 5 5 18 9 6 3.8 13 0.00662 mg/mL 3.56 -5 11.99 -3.1 0 7 5 137.35 Å² 13 176.32 m³·mol^-1 68.92 Å³ 6 0 No No No Yes DB13420 299.5 0 0 3 2 3 4.2 3 0.000171 mg/mL 0.13 -6.3 -4.7 1 1 0 3.24 Å² 3 104.42 m³·mol^-1 34.38 Å³ 3 1 Yes Yes Yes No DB04342 520.5 4 10 13 15 4 -0.4 8 0.751 mg/mL 0.17 -2.8 2.92 -1.7 -2 12 4 206.3 Å² 9 133.7 m³·mol^-1 47.47 Å³ 4 0 No No No Yes DB08010 430.4 1 2 5 6 5 5.0 4 0.00388 mg/mL 4.69 -5 5.66 -3.7 -1 5 1 71.36 Å² 4 118.57 m³·mol^-1 43.7 Å³ 5 1 Yes Yes No No DB11672 368.4 2 4 10 6 2 3.2 6 0.00575 mg/mL 4.12 -4.8 9.06 -4.4 0 6 2 93.06 Å² 8 103.81 m³·mol^-1 38.12 Å³ 2 1 Yes Yes No No DB03002 220.0 1 1 1 1 1 2.2 0 0.977 mg/mL 2.6 -2.4 9.1 -6.3 0 1 1 20.23 Å² 0 41.4 m³·mol^-1 15.22 Å³ 1 1 Yes No Yes No DB04156 200.1 3 3 6 5 0 -2.0 5 0.0274 mg/mL -3.5 -3.9 1.7 9.61 -1 5 1 106.28 Å² 3 48.21 m³·mol^-1 10.51 Å³ 0 1 Yes No No No DB07424 367.3 3 6 10 6 2 1.7 7 5.07 -7.5 0 3 0 78.9 Å² 10 87.36 m³·mol^-1 41.18 Å³ 2 1 No No No No DB04512 166.2 0 2 3 3 1 1.7 3 20.9 mg/mL 1.54 -0.9 0.98 0 3 0 35.01 Å² 3 46.89 m³·mol^-1 18.38 Å³ 1 1 Yes Yes Yes No DB01953 222.3 0 1 3 2 3 3.2 3 0.00869 mg/mL 3.39 -4.4 17.28 5.67 0 1 1 28.68 Å² 3 69.33 m³·mol^-1 25.21 Å³ 3 1 Yes Yes Yes No DB15480 152.1 1 2 3 3 1 1.3 2 3.34 mg/mL 1.28 -1.7 9.03 -6 0 2 1 46.53 Å² 2 39.17 m³·mol^-1 15.04 Å³ 1 1 Yes No No No DB01670 102.1 0 1 3 2 0 1.0 3 28.2 mg/mL 0.8 -0.56 -7 0 1 0 26.3 Å² 3 26.69 m³·mol^-1 11.39 Å³ 0 1 Yes No Yes No DB03228 351.1 1 5 6 9 1 1.7 6 0.00931 mg/mL 2.14 -4.6 11.29 -2.5 0 6 1 137.97 Å² 8 82.9 m³·mol^-1 30.58 Å³ 1 1 Yes Yes No No DB04567 319.3 4 5 8 8 2 -2.6 5 0.392 mg/mL -2.8 -2.9 3.36 7.55 0 7 4 136.45 Å² 5 81.89 m³·mol^-1 32.02 Å³ 2 1 Yes No No No DB07022 427.5 3 4 10 8 3 1.9 7 0.0198 mg/mL 1.35 -4.3 10.86 11.5 1 6 4 142.57 Å² 8 125.98 m³·mol^-1 44.97 Å³ 3 1 Yes Yes No Yes DB03998 275.3 3 4 6 7 2 -2.4 4 0.328 mg/mL -2.8 -2.9 3.31 7.79 0 6 3 116.22 Å² 4 71.43 m³·mol^-1 27.5 Å³ 2 1 Yes No No No DB13242 469.4 2 7 10 13 4 -0.4 8 1.62 mg/mL 0.59 -2.5 1.72 2.46 -1 8 2 163.99 Å² 8 108.06 m³·mol^-1 45.25 Å³ 4 1 Yes Yes No Yes DB13481 320.8 2 3 3 5 3 2.6 1 0.00947 mg/mL 2.32 -4.5 4.83 -0.69 -1 3 2 83.63 Å² 1 79.78 m³·mol^-1 30.33 Å³ 3 1 Yes Yes No No DB02762 250.1 2 5 4 6 2 0.5 3 0.552 mg/mL 1.42 -2.7 1.72 -1.7 -2 5 2 103.44 Å² 2 58.18 m³·mol^-1 21.4 Å³ 2 1 Yes Yes No No DB06903 234.3 1 2 2 2 3 4.0 0 0.0415 mg/mL 3.29 -3.8 4.94 -1 2 1 37.3 Å² 1 67.41 m³·mol^-1 26.71 Å³ 3 1 Yes Yes Yes No DB03507 456.5 0 3 5 8 5 3.6 5 0.0214 mg/mL 3.29 -4.3 6.54 0 5 0 83.53 Å² 6 123.13 m³·mol^-1 48.41 Å³ 5 1 Yes Yes No Yes DB03870 282.2 6 6 9 9 2 -3.5 3 643.0 mg/mL -3.4 0.36 11.27 -3 0 9 6 149.07 Å² 3 56.41 m³·mol^-1 25.94 Å³ 2 1 No No No No DB03991 291.3 6 7 11 9 1 -2.5 4 65.2 mg/mL -3.7 -0.65 3.32 -1.4 -1 8 6 156.55 Å² 5 64.11 m³·mol^-1 27.1 Å³ 1 1 No No No No DB01925 220.7 2 2 3 2 2 3.4 1 0.105 mg/mL 3.62 -3.3 9.03 -6.3 0 2 2 40.46 Å² 1 59.96 m³·mol^-1 21.64 Å³ 2 1 Yes Yes No No DB13565 364.6 2 2 19 3 1 5.9 17 0.000139 mg/mL 1.25 -6.5 13.67 -3.3 1 2 2 40.46 Å² 17 123.78 m³·mol^-1 47.26 Å³ 1 1 Yes Yes No No DB03539 200.2 3 3 5 6 2 0.1 1 11.8 mg/mL -2.1 -1.2 13.12 2.66 0 5 3 94.64 Å² 1 44.95 m³·mol^-1 18.91 Å³ 2 1 Yes No No No DB08102 328.0 1 1 2 1 2 4.5 1 0.00303 mg/mL 4.85 -5 6.7 -7.4 -1 1 1 20.23 Å² 1 68.42 m³·mol^-1 25.81 Å³ 2 1 Yes Yes Yes No DB04479 175.1 0 3 0 4 2 1.7 0 0.402 mg/mL 1.86 -2.6 14.49 -7.4 0 3 0 62.89 Å² 1 48.14 m³·mol^-1 15.81 Å³ 2 1 Yes No No No DB07850 227.3 1 3 3 5 2 3.0 2 0.332 mg/mL 1.67 -2.8 4.51 -2.4 -1 3 3 73.72 Å² 2 58.6 m³·mol^-1 23.14 Å³ 2 1 Yes Yes No No DB04778 330.4 6 2 11 6 2 0.8 9 0.274 mg/mL 1.64 -3.1 12.19 9.62 1 6 6 102.57 Å² 9 96.77 m³·mol^-1 36.58 Å³ 2 1 No Yes No No DB04147 229.4 1 1 12 2 0 5.3 11 0.00015 mg/mL 3.95 -6.2 4.48 0 1 0 23.06 Å² 11 72.71 m³·mol^-1 31.14 Å³ 0 1 Yes Yes No No DB07316 453.5 2 3 9 6 4 2.1 8 0.0442 mg/mL 1.7 -4 10.7 9.12 1 4 2 86.87 Å² 8 114.05 m³·mol^-1 45.35 Å³ 4 1 Yes Yes No Yes DB04042 664.8 4 6 17 11 5 2.6 13 0.0873 mg/mL 3.07 -3.9 11.66 -2.8 0 10 4 149.23 Å² 13 175.47 m³·mol^-1 70.84 Å³ 5 0 No No No Yes DB07918 259.3 1 2 7 3 2 4.2 6 0.01 mg/mL 3.83 -4.4 8.6 3.49 0 2 1 47.17 Å² 6 77.99 m³·mol^-1 30.49 Å³ 2 1 Yes Yes No No DB07837 378.4 1 3 5 4 5 5.2 4 0.000232 mg/mL 4.86 -6.2 4.84 3.79 -1 3 2 65.98 Å² 4 112.97 m³·mol^-1 42.2 Å³ 5 1 Yes Yes No No DB03183 259.3 1 2 4 5 2 2.2 4 0.448 mg/mL 1.92 -2.8 4.66 0 3 1 70.14 Å² 4 75.64 m³·mol^-1 28.71 Å³ 2 1 Yes Yes No No DB03746 172.2 3 4 2 5 1 -3.3 0 381.0 mg/mL -4 0.3 4 8.92 0 5 3 106.61 Å² 1 51.45 m³·mol^-1 15.91 Å³ 1 1 Yes No No No DB08662 373.2 1 2 4 3 3 4.5 3 0.00225 mg/mL 4.79 -5.2 6 -6.7 -1 2 1 46.53 Å² 3 93.82 m³·mol^-1 35.5 Å³ 3 1 Yes Yes No No DB07968 338.7 3 3 7 6 2 3.2 3 0.0113 mg/mL 3.01 -4.5 7.19 -4.9 0 4 3 87.66 Å² 3 83.3 m³·mol^-1 31.12 Å³ 2 1 Yes Yes No No DB01958 324.4 2 2 3 4 3 4.5 3 0.00278 mg/mL 4.77 -5.1 16.67 6.58 0 4 2 77.82 Å² 3 99.81 m³·mol^-1 35.96 Å³ 3 1 Yes Yes No No DB07541 467.3 4 8 10 9 3 2.2 7 0.0112 mg/mL 2.14 -4.6 3.55 -5.5 -2 8 4 158.07 Å² 6 104.49 m³·mol^-1 44.52 Å³ 3 1 Yes Yes No Yes DB01450 413.5 2 2 6 5 6 3.2 4 0.114 mg/mL 2.66 -3.6 7.5 11.87 1 5 2 62.16 Å² 4 115.55 m³·mol^-1 46.49 Å³ 6 1 Yes Yes No No DB04379 163.2 0 1 3 2 1 1.6 2 1.56 mg/mL 1.51 -2 -0.58 0 1 0 20.31 Å² 2 48.8 m³·mol^-1 17.99 Å³ 1 1 Yes Yes Yes No DB03296 633.6 13 14 24 20 3 -7.2 11 117.0 mg/mL -7.1 -0.73 2.84 -3.6 -1 19 13 335.08 Å² 11 128.61 m³·mol^-1 58.75 Å³ 3 0 No No No Yes DB04504 98.1 1 0 0 2 1 -1.1 0 14.8 mg/mL -0.66 -0.82 9.71 2 2 1 38.38 Å² 0 29.19 m³·mol^-1 10.97 Å³ 1 1 Yes No Yes No DB02800 473.4 7 9 15 14 3 -0.5 10 0.192 mg/mL -2.1 -3.4 2.68 3.52 -2 12 7 219.04 Å² 10 127.45 m³·mol^-1 46.42 Å³ 3 0 No No No Yes DB13778 548.4 2 7 9 10 4 2.8 6 0.0078 mg/mL 1.11 -4.8 3.19 0.24 -1 8 2 132.8 Å² 7 128.82 m³·mol^-1 49.55 Å³ 4 1 No No No Yes DB14716 353.8 0 4 1 7 4 3.0 1 0.0426 mg/mL 2.96 -3.9 17.54 4.09 0 5 0 88.89 Å² 2 106.2 m³·mol^-1 34.09 Å³ 4 1 Yes Yes No No DB08324 297.4 1 3 12 5 1 4.1 11 0.0475 mg/mL 2.95 -3.8 10.31 -3.9 0 3 1 72.47 Å² 11 79.59 m³·mol^-1 34.12 Å³ 1 1 Yes Yes No No DB08009 414.9 2 2 8 6 3 3.1 7 0.022 mg/mL 3.39 -4.3 11.27 9.04 1 3 3 77.23 Å² 7 120.85 m³·mol^-1 47.23 Å³ 3 1 Yes Yes No Yes DB01758 307.1 2 3 3 4 1 -0.2 3 0.937 mg/mL -0.56 -2.5 0.99 9.5 0 4 3 83.55 Å² 3 60.46 m³·mol^-1 23.54 Å³ 1 1 Yes No No No DB13214 254.3 2 3 4 5 1 1.4 2 1.23 mg/mL 1.13 -2.3 4.41 2.11 -1 4 2 89.26 Å² 2 67.09 m³·mol^-1 26.12 Å³ 1 1 Yes Yes No No DB13443 266.3 3 2 9 5 1 0.4 8 0.429 mg/mL 0.43 -2.8 14.08 9.67 1 4 3 84.58 Å² 8 73.51 m³·mol^-1 29.99 Å³ 1 1 Yes Yes No No DB03697 271.3 3 3 7 6 1 -0.4 6 1.67 mg/mL -1.1 -2.2 10.23 9.63 1 4 3 115.28 Å² 6 69.65 m³·mol^-1 28.61 Å³ 1 1 Yes No No No DB08047 334.3 2 3 5 4 3 4.1 4 0.00829 mg/mL 4.46 -4.6 8.41 0.71 0 3 2 58.28 Å² 4 95.15 m³·mol^-1 30.81 Å³ 3 1 Yes Yes No No DB08033 376.5 1 2 7 4 3 5.0 5 0.0268 mg/mL 5.46 -4.2 7.9 -0.44 0 2 1 49.41 Å² 5 105.08 m³·mol^-1 41.47 Å³ 3 1 No Yes No No DB04215 344.2 2 1 3 4 3 3.3 1 0.00141 mg/mL 3.21 -5.4 8.19 11.21 1 2 3 90.46 Å² 2 109.83 m³·mol^-1 33.56 Å³ 3 1 Yes Yes No No DB01988 457.6 1 3 5 5 6 5.1 5 0.00157 mg/mL 5.47 -5.5 8.87 1 5 1 53.94 Å² 5 142.49 m³·mol^-1 52.08 Å³ 6 1 No No No No DB01683 607.7 7 6 20 13 3 2.3 15 0.0182 mg/mL -0.39 -4.5 3.41 10.99 0 9 8 201.61 Å² 15 171.93 m³·mol^-1 61.91 Å³ 3 0 No No No Yes DB03447 573.4 6 11 13 19 5 -2.6 8 3.49 mg/mL -5.8 -2.2 1.82 3.94 -1 14 7 274.17 Å² 8 122.86 m³·mol^-1 50.28 Å³ 5 0 No No No Yes DB07951 290.3 3 5 9 7 2 0.3 6 0.228 mg/mL 0.53 -3.1 3.74 -2.8 -2 5 4 119.49 Å² 6 71.78 m³·mol^-1 27.68 Å³ 2 1 Yes Yes No No DB03734 194.1 5 7 8 8 0 -2.3 4 125.0 mg/mL -3.3 -0.23 3.17 -3.8 -1 7 5 150.15 Å² 4 46.6 m³·mol^-1 15.22 Å³ 0 1 Yes No No No DB08610 360.9 2 1 9 4 2 3.4 8 0.000419 mg/mL 3.65 -5.9 14.54 9.16 1 3 2 64.35 Å² 8 102.11 m³·mol^-1 40.66 Å³ 2 1 Yes Yes No No DB01968 75.1 1 0 1 1 0 -0.0 0 17.7 mg/mL -0.27 -0.63 9.69 5.7 0 1 2 26.02 Å² 0 21.81 m³·mol^-1 7.64 Å³ 0 1 Yes No Yes No DB08109 309.4 2 3 9 5 2 2.1 7 0.206 mg/mL 2.1 -3.2 4.47 1.8 -1 5 2 75.63 Å² 8 84.63 m³·mol^-1 34.61 Å³ 2 1 Yes Yes No No DB13651 402.9 1 2 5 5 6 3.6 4 0.438 mg/mL 2.83 -3 13.33 7.27 1 4 1 53.01 Å² 4 106.47 m³·mol^-1 42.62 Å³ 6 1 Yes Yes No No DB01669 525.6 2 6 2 10 3 2.4 1 0.0601 mg/mL 2.38 -3.9 11.38 2.19 0 6 2 139.04 Å² 1 144.17 m³·mol^-1 55.74 Å³ 3 1 No No No No DB01805 227.2 3 4 8 7 0 -3.8 6 26.8 mg/mL -2.1 -0.93 1.67 9.38 -1 5 3 119.08 Å² 6 46.56 m³·mol^-1 19.86 Å³ 0 1 Yes No No No DB06985 392.4 2 3 6 5 3 4.3 4 0.0101 mg/mL 4.78 -4.6 3.53 -3 -1 3 2 69.64 Å² 4 99.41 m³·mol^-1 36.92 Å³ 3 1 Yes Yes No No DB13425 346.4 0 1 4 2 4 4.9 4 0.000894 mg/mL 5.52 -5.6 6.62 0 1 0 17.82 Å² 4 99.39 m³·mol^-1 34.59 Å³ 4 1 No Yes Yes No DB13448 405.6 1 2 6 4 4 4.4 5 0.0457 mg/mL 4.01 -4 10.4 9.36 1 3 1 49.77 Å² 5 107.83 m³·mol^-1 43.46 Å³ 4 1 Yes Yes No No DB01462 396.5 0 3 9 7 3 4.2 9 0.0121 mg/mL 4.31 -4.5 9.63 1 5 0 76.11 Å² 10 115.08 m³·mol^-1 44.62 Å³ 3 1 Yes Yes No Yes DB01681 342.2 6 12 12 12 1 -0.9 6 0.204 mg/mL -0.081 -3.2 0.77 -5 12 6 223.8 Å² 6 69.6 m³·mol^-1 26.78 Å³ 1 0 No Yes No No DB04807 449.4 6 8 11 12 3 -1.6 5 14.0 mg/mL -1.3 -1.5 12.04 -3.5 0 11 6 194.89 Å² 6 100.28 m³·mol^-1 42.13 Å³ 3 0 No No No Yes DB03236 189.2 4 3 8 6 0 -4.7 6 28.3 mg/mL -5.1 -0.83 2.35 9.41 1 5 4 118.44 Å² 6 46.07 m³·mol^-1 19.52 Å³ 0 1 Yes No No No DB04035 330.1 5 6 11 10 1 -0.2 6 0.115 mg/mL -0.06 -3.5 3.07 4.13 -1 9 5 167.36 Å² 7 71.43 m³·mol^-1 31.59 Å³ 1 1 Yes Yes No No DB02055 213.3 1 2 5 3 1 2.1 5 0.46 mg/mL 2.13 -2.7 10.19 0 2 1 46.17 Å² 4 56.99 m³·mol^-1 22.66 Å³ 1 1 Yes Yes No No DB07122 253.3 2 1 4 4 2 1.6 5 0.0346 mg/mL 1.97 -3.9 14.54 10.89 1 4 2 81.47 Å² 4 77.26 m³·mol^-1 27.29 Å³ 2 1 Yes Yes No No DB09271 358.5 1 2 8 5 5 2.0 7 0.00244 mg/mL -2.5 -5.2 15.15 -2.7 1 3 1 59.06 Å² 7 107.58 m³·mol^-1 38.5 Å³ 5 1 Yes No No Yes DB08394 346.2 3 7 11 10 1 -0.2 8 0.174 mg/mL -0.066 -3.3 1.81 -1.3 -2 7 3 158.75 Å² 9 77.23 m³·mol^-1 30.38 Å³ 1 1 Yes Yes No No DB07635 214.2 2 3 4 3 2 2.5 2 0.19 mg/mL 2.83 -3 7.55 -6.9 -1 3 2 57.53 Å² 2 60.6 m³·mol^-1 22.24 Å³ 2 1 Yes Yes No No DB13816 493.5 6 7 13 12 3 -3.5 8 0.518 mg/mL -4.1 -3 3.18 7.04 0 8 6 191.16 Å² 8 119.56 m³·mol^-1 48.38 Å³ 3 1 No No No Yes DB02992 355.2 9 10 18 12 0 -8.4 10 14.9 mg/mL -6.1 -1.4 -0.58 6.77 -3 11 9 217.24 Å² 10 66.29 m³·mol^-1 28.78 Å³ 0 0 No No No No DB14049 62.0 0 3 0 4 0 -1.3 0 0.84 -9.9 -1 3 0 66.2 Å² 0 8.35 m³·mol^-1 3.28 Å³ 0 1 Yes No No No DB02801 174.2 4 5 5 5 1 -1.5 1 303.0 mg/mL -1.6 0.24 3.49 -3.2 -1 5 4 97.99 Å² 1 39.2 m³·mol^-1 15.8 Å³ 1 1 Yes No No No DB01384 392.5 3 5 5 5 4 1.9 2 0.145 mg/mL 1.3 -3.4 12.45 -2.9 0 5 3 94.83 Å² 2 102.79 m³·mol^-1 40.81 Å³ 4 1 Yes Yes No No DB07027 369.4 2 2 8 5 3 2.2 6 0.0445 mg/mL 2.1 -3.9 14.67 7.7 1 3 2 75.43 Å² 6 101.65 m³·mol^-1 38.55 Å³ 3 1 Yes Yes No Yes DB08642 375.5 3 0 6 8 3 1.0 6 0.237 mg/mL 1 -3.2 7.43 1 8 3 107.36 Å² 6 106.33 m³·mol^-1 41.65 Å³ 3 1 Yes Yes No Yes DB02931 967.8 10 15 33 26 5 -4.0 24 -4.8 0.83 4.89 -4 17 11 391.45 Å² 24 220.8 m³·mol^-1 89.3 Å³ 5 0 No No No Yes DB14183 154.2 1 1 5 1 0 2.9 4 1.37 mg/mL 2.5 -2 16.33 -2.2 0 1 1 20.23 Å² 4 51.18 m³·mol^-1 19.67 Å³ 0 1 Yes No Yes No DB00093 1040.2 12 11 22 24 4 -3.5 19 0.0453 mg/mL -5.8 -4.4 11.39 10.18 2 13 12 405.32 Å² 19 264.79 m³·mol^-1 103.93 Å³ 4 0 No No No Yes DB09239 609.7 1 4 11 9 5 6.6 9 0.000113 mg/mL 5.6 -6.7 19.47 9.59 1 6 1 111.01 Å² 12 185.9 m³·mol^-1 66.15 Å³ 5 0 No No No Yes DB13728 444.9 3 5 5 5 4 2.7 2 0.0356 mg/mL 1.73 -4.1 12.42 -3.3 0 5 3 94.83 Å² 2 107.11 m³·mol^-1 43.35 Å³ 4 1 Yes Yes No No DB13280 101.1 0 3 1 3 0 0.5 2 0.083 mg/mL -0.0015 -3.6 4.02 -7.5 -1 3 0 57.2 Å² 6 33.38 m³·mol^-1 8.78 Å³ 0 1 Yes No No No DB14090 94.1 0 2 0 2 0 -0.4 0 55.8 mg/mL -1.3 -0.23 0 2 0 34.14 Å² 0 20.53 m³·mol^-1 8.6 Å³ 0 1 Yes No Yes No DB07575 270.4 3 1 7 3 2 1.7 6 0.232 mg/mL 2.09 -3.1 14 9.71 2 3 3 72.27 Å² 6 81.91 m³·mol^-1 31.04 Å³ 2 1 Yes Yes No No DB13849 327.8 0 2 9 5 1 2.8 8 0.0998 mg/mL 2.69 -3.5 -1.4 0 3 0 55.84 Å² 8 84.54 m³·mol^-1 34.57 Å³ 1 1 Yes Yes No No DB14109 272.3 5 5 8 7 2 -0.5 3 39.1 mg/mL -0.9 -0.84 9.82 -3 0 7 5 119.61 Å² 3 62.16 m³·mol^-1 25.67 Å³ 2 1 Yes No No No DB03098 152.0 0 2 1 2 0 1.7 2 107.0 mg/mL -0.15 -0.2 3.11 -1 2 0 40.13 Å² 2 41.28 m³·mol^-1 8.99 Å³ 0 1 Yes No No No DB04075 189.2 3 5 8 6 0 -0.9 5 18.6 mg/mL -1.1 -1 3.43 -1.2 -2 5 3 103.7 Å² 5 40.73 m³·mol^-1 17.44 Å³ 0 1 Yes No No No DB03000 193.2 2 4 3 6 2 -0.6 2 5.45 mg/mL -0.58 -1.6 15.17 5.12 0 5 2 89.85 Å² 2 52.21 m³·mol^-1 19.22 Å³ 2 1 Yes No No No DB03646 653.2 1 1 35 3 0 17.2 34 6.11e-06 mg/mL 15.06 -8 14.6 -3 0 3 1 38.69 Å² 34 204.58 m³·mol^-1 88.27 Å³ 0 0 No No No No DB08388 402.4 2 3 8 8 3 2.6 8 0.0061 mg/mL 2.44 -4.8 7.59 -4.1 0 5 2 102.96 Å² 8 98.65 m³·mol^-1 37.48 Å³ 3 1 Yes Yes No Yes DB07131 384.5 2 2 9 6 3 3.0 6 0.031 mg/mL 2.32 -4.1 15.3 11.48 1 4 3 99.28 Å² 7 121.01 m³·mol^-1 44.29 Å³ 3 1 Yes Yes No Yes DB08449 377.3 1 4 5 5 4 3.6 4 0.0173 mg/mL 2.91 -4.3 3.66 4.37 -1 4 1 68.01 Å² 4 86.8 m³·mol^-1 33.52 Å³ 4 1 Yes Yes No No DB03711 144.2 1 2 5 2 0 0.6 4 13.5 mg/mL 1.21 -1 15.38 -2.6 0 2 1 37.3 Å² 4 41.04 m³·mol^-1 16.86 Å³ 0 1 Yes No Yes No DB04458 413.2 1 2 4 3 2 3.0 4 0.0677 mg/mL 3.18 -3.8 11.97 -5.9 0 2 1 46.17 Å² 4 91.42 m³·mol^-1 35.91 Å³ 2 1 Yes Yes No No DB06836 389.9 3 5 8 7 2 1.4 6 0.0315 mg/mL 1.07 -4.1 8 -0.38 0 5 3 108.39 Å² 5 93.27 m³·mol^-1 38.34 Å³ 2 1 Yes Yes No No DB13400 170.2 0 1 1 6 2 1.3 1 31.2 mg/mL -2.1 -0.86 10.06 -2.9 1 4 1 62.61 Å² 1 60.32 m³·mol^-1 16.29 Å³ 2 1 Yes No No No DB07803 188.2 1 3 3 4 2 1.5 2 3.17 mg/mL 0.27 -1.8 1.27 5.47 -1 3 2 65.98 Å² 2 61 m³·mol^-1 19.05 Å³ 2 1 Yes Yes No No DB08015 404.4 1 2 4 6 5 4.4 3 0.0146 mg/mL 4 -4.4 5.65 -3.9 -1 5 1 71.36 Å² 3 108.25 m³·mol^-1 40.98 Å³ 5 1 Yes Yes No No DB01740 245.2 1 1 5 2 1 1.3 5 1.84 mg/mL 2.74 -2.1 17.79 5.3 0 3 1 38.91 Å² 5 65.4 m³·mol^-1 22.9 Å³ 1 1 Yes Yes Yes No DB14720 568.3 1 2 9 6 3 5.5 8 0.000345 mg/mL 5.79 -6.2 14.07 8.8 1 4 1 67.87 Å² 8 133.99 m³·mol^-1 52.6 Å³ 3 0 No No No Yes DB13963 147.0 0 0 0 0 1 3.1 0 0.13 mg/mL 3.18 -3 0 0 0 0 Å² 0 35.67 m³·mol^-1 13.14 Å³ 1 1 Yes No Yes No DB08354 375.8 2 4 5 7 4 4.1 6 0.0156 mg/mL 4.43 -4.4 13.26 1.68 0 6 2 90.93 Å² 5 116.19 m³·mol^-1 37.94 Å³ 4 1 Yes Yes No No DB13250 164.2 2 2 5 3 0 -2.3 4 9.2 mg/mL -3.3 -1.3 2.24 9.41 1 3 2 63.32 Å² 4 41.1 m³·mol^-1 17.52 Å³ 0 1 Yes No No No DB07324 321.3 2 3 4 7 3 3.3 5 0.0241 mg/mL 2.22 -4.1 16.61 4.09 0 5 2 93.37 Å² 5 95.19 m³·mol^-1 33.5 Å³ 3 1 Yes Yes No No DB14736 282.4 1 1 3 2 3 5.0 2 0.00367 mg/mL 5.52 -4.9 9.32 -4.9 0 2 1 29.46 Å² 2 86.53 m³·mol^-1 33.48 Å³ 3 1 No Yes Yes No DB02842 322.4 2 2 6 5 3 2.5 5 0.0776 mg/mL 1.83 -3.6 14.74 9.33 2 4 2 71.25 Å² 5 97.62 m³·mol^-1 37.12 Å³ 3 1 Yes Yes No No DB04605 144.2 1 1 0 2 2 1.4 0 3.03 mg/mL 0.92 -1.7 5.48 0 2 1 38.91 Å² 0 45.05 m³·mol^-1 15.21 Å³ 2 1 Yes No Yes No DB07410 448.3 5 7 10 8 4 1.2 5 0.0714 mg/mL 2.47 -3.8 0.69 -3.8 -2 7 5 148.43 Å² 5 109.59 m³·mol^-1 41.28 Å³ 4 1 Yes Yes No No DB11281 60.0 0 3 0 3 0 1.4 0 90.4 mg/mL 0.25 -0.75 6.05 -1 3 0 63.19 Å² 0 31.17 m³·mol^-1 3.52 Å³ 0 1 No No No No DB02179 281.2 2 2 4 3 2 4.4 4 0.0116 mg/mL 5.25 -4.4 3.84 -3.6 -1 3 2 49.33 Å² 4 67.77 m³·mol^-1 24.51 Å³ 2 1 No Yes No No DB13404 288.2 0 8 7 10 0 -2.3 11 97.1 mg/mL -5.2 -0.59 1.49 8.13 -3 10 0 167 Å² 11 105.69 m³·mol^-1 24.74 Å³ 0 1 Yes No No No DB07840 364.3 0 2 4 4 4 4.4 4 4.46 12.29 2.68 0 3 1 54.98 Å² 4 97.55 m³·mol^-1 34.84 Å³ 4 1 Yes Yes No No DB07766 365.4 4 3 7 7 4 1.9 5 0.144 mg/mL 0.91 -3.4 10.69 4.18 0 6 4 103.18 Å² 5 104.42 m³·mol^-1 39.35 Å³ 4 1 Yes Yes No No DB04362 593.4 5 12 14 18 4 -2.0 10 1.05 mg/mL -3.6 -2.8 1.83 5 -3 14 3 280.28 Å² 11 133.81 m³·mol^-1 50.21 Å³ 4 0 No No No Yes DB07405 382.4 2 3 2 7 4 1.2 2 0.0478 mg/mL 1.76 -3.9 9.88 5.75 0 6 2 107.4 Å² 1 98.8 m³·mol^-1 36.95 Å³ 4 1 Yes Yes No No DB08300 275.3 1 3 1 5 4 2.7 1 0.0494 mg/mL 2.65 -3.8 19.71 6.61 0 4 1 69.62 Å² 1 94.13 m³·mol^-1 29.75 Å³ 4 1 Yes Yes No No DB08061 261.7 1 1 2 3 3 2.6 2 0.0416 mg/mL 2.86 -3.8 14.67 10.09 1 2 2 40.71 Å² 2 74.69 m³·mol^-1 28.99 Å³ 3 1 Yes Yes No No DB13642 295.4 1 1 6 2 3 3.7 5 0.0192 mg/mL 3.7 -4.2 13.36 9.34 1 2 1 23.47 Å² 5 92.27 m³·mol^-1 34.68 Å³ 3 1 Yes Yes Yes No DB01549 229.4 0 0 2 1 3 3.8 2 0.0239 mg/mL 4.04 -4 10.78 1 1 0 3.24 Å² 2 73.05 m³·mol^-1 27.69 Å³ 3 1 Yes Yes Yes No DB06928 426.1 3 6 11 6 1 0.4 8 0.827 mg/mL 1.61 -2.7 1.82 -3 6 3 111.9 Å² 8 85.13 m³·mol^-1 34.13 Å³ 1 1 Yes Yes No No DB08419 262.7 0 1 6 3 1 2.8 6 0.822 mg/mL 2.82 -2.5 -4.9 0 2 0 35.53 Å² 6 64.73 m³·mol^-1 25.59 Å³ 1 1 Yes Yes Yes No DB08204 413.4 2 5 4 7 5 4.8 2 0.00373 mg/mL 5.28 -5 9.16 -6 0 5 2 112.58 Å² 3 114.81 m³·mol^-1 40.92 Å³ 5 1 No Yes No No DB01727 192.1 4 7 9 7 0 -1.8 5 52.5 mg/mL -1.4 -0.56 3.07 -4 -3 7 4 132.13 Å² 5 35.72 m³·mol^-1 15.58 Å³ 0 1 Yes No No No DB03942 388.1 7 10 14 13 1 -5.2 7 13.1 mg/mL -3 -1.5 1.45 -3.3 -4 10 7 220.51 Å² 7 66.32 m³·mol^-1 28.35 Å³ 1 0 No No No No DB08186 199.2 0 1 2 2 2 2.1 1 0.142 mg/mL 2.79 -3.2 19.67 -5.1 0 1 0 22 Å² 2 62.59 m³·mol^-1 22.86 Å³ 2 1 Yes Yes Yes No DB02490 133.1 3 2 4 5 0 -4.0 3 412.0 mg/mL -3.2 0.49 4.74 6.76 -1 5 3 92.58 Å² 3 32.21 m³·mol^-1 12.93 Å³ 0 1 Yes No No No DB03751 564.3 7 11 16 18 3 -3.0 9 11.2 mg/mL -3.7 -1.7 1.73 -3 -2 13 8 271.31 Å² 9 109.3 m³·mol^-1 46.61 Å³ 3 0 No No No Yes DB03124 464.4 5 9 14 11 2 0.6 10 0.0278 mg/mL 1.34 -4.2 2.42 -0.96 -2 9 5 187.17 Å² 9 111.1 m³·mol^-1 44.73 Å³ 2 1 Yes Yes No No DB04806 408.6 4 4 7 7 3 1.2 3 1.72 mg/mL 0.87 -2.4 12.2 -3 0 6 5 115.17 Å² 3 83.7 m³·mol^-1 33.94 Å³ 3 1 Yes Yes No No DB13393 480.6 1 0 7 6 5 4.7 7 0.00282 mg/mL 4.49 -5.2 9.11 2 6 1 52.19 Å² 7 139.75 m³·mol^-1 54.92 Å³ 5 1 Yes No No Yes DB13462 256.4 0 0 6 2 2 3.4 6 4.35e-05 mg/mL -0.6 -6.8 18.33 -4.9 1 1 0 9.23 Å² 6 91.07 m³·mol^-1 30.19 Å³ 2 1 Yes No Yes No DB07801 423.5 3 5 14 9 3 2.8 12 0.0148 mg/mL 2.5 -4.5 9.87 5.08 0 6 4 124.69 Å² 12 122.96 m³·mol^-1 46.11 Å³ 3 1 Yes Yes No Yes DB07954 222.2 0 3 2 6 2 2.6 2 5.44 mg/mL 0.44 -1.6 11.41 2.42 0 3 1 69.3 Å² 2 57.37 m³·mol^-1 22.52 Å³ 2 1 Yes Yes No No DB15496 477.5 3 3 8 8 5 2.2 6 0.0179 mg/mL 1.94 -4.4 11.63 -2.2 0 7 3 120.47 Å² 6 126.47 m³·mol^-1 49.24 Å³ 5 1 Yes Yes No Yes DB13780 213.6 0 2 2 3 1 3.5 3 0.000616 mg/mL 2.9 -5.9 3.37 -4.9 -1 3 0 49.36 Å² 6 63.45 m³·mol^-1 20.37 Å³ 2 1 Yes Yes No No DB02480 343.0 4 6 11 8 0 -1.9 7 10.1 mg/mL -0.5 -1.5 1.78 -3.2 -2 6 4 133.52 Å² 7 57.8 m³·mol^-1 23.98 Å³ 0 1 Yes No No No DB07499 324.4 3 3 8 7 2 0.4 8 0.257 mg/mL 0.55 -3.1 14.62 11.21 1 6 3 119.28 Å² 7 92.69 m³·mol^-1 34.42 Å³ 2 1 Yes Yes No No DB07466 327.1 4 5 11 6 2 1.6 7 0.0211 mg/mL 2.73 -4.2 4.04 -2.1 -1 5 4 106.86 Å² 7 84.4 m³·mol^-1 33.99 Å³ 2 1 Yes Yes No No DB08328 346.4 4 5 15 8 0 -0.0 11 3.01 mg/mL -0.39 -2.1 12.68 -1.5 0 5 4 124.96 Å² 11 87.38 m³·mol^-1 37.02 Å³ 0 1 Yes Yes No No DB08052 319.4 1 4 2 7 5 2.0 2 0.0814 mg/mL 2.27 -3.6 14.95 3.74 0 5 2 98.3 Å² 2 102.98 m³·mol^-1 34.57 Å³ 5 1 Yes Yes No No DB01808 213.1 3 3 6 4 0 -3.2 4 33.7 mg/mL -3.6 -0.8 1.47 8.79 0 4 3 83.55 Å² 4 30.8 m³·mol^-1 15.65 Å³ 0 1 Yes No No No DB03011 379.4 4 6 8 10 3 -0.8 4 0.7 mg/mL -2.9 -2.7 1.31 3.92 -2 8 5 148.77 Å² 4 86.05 m³·mol^-1 34 Å³ 3 1 Yes No No No DB03866 368.5 2 3 15 6 2 3.8 13 0.0264 mg/mL 4.41 -4.2 4.36 -4.2 -1 6 2 85.22 Å² 13 99.39 m³·mol^-1 40.85 Å³ 2 1 Yes Yes No No DB04497 644.3 11 12 19 22 4 -12. 11 6.36 mg/mL -9.4 -2 0.82 6.9 -3 16 11 337.95 Å² 11 133.57 m³·mol^-1 53.42 Å³ 4 0 No No No Yes DB06963 399.5 2 3 7 6 4 3.8 7 0.00462 mg/mL 3.48 -4.9 16 8.17 1 4 2 85.83 Å² 7 120.45 m³·mol^-1 45.2 Å³ 4 1 Yes Yes No Yes DB02263 170.1 3 5 7 6 0 -2.6 4 20.5 mg/mL -1.8 -0.92 1.4 -3.8 -2 5 3 104.06 Å² 4 30.33 m³·mol^-1 12.54 Å³ 0 1 Yes No No No DB03975 321.7 1 2 2 2 1 1.3 1 47.7 mg/mL 0.42 -0.83 4.02 -1 2 1 37.3 Å² 1 32.73 m³·mol^-1 13.92 Å³ 1 1 Yes No Yes No DB08580 393.7 1 1 4 3 3 5.0 3 0.00261 mg/mL 4.94 -5.2 2.3 0 2 1 46.33 Å² 3 98.64 m³·mol^-1 36.89 Å³ 3 1 Yes Yes No No DB08765 230.3 2 4 2 5 2 0.9 1 1.18 mg/mL 1.1 -2.3 7.5 -1.9 0 4 2 93.28 Å² 1 50.74 m³·mol^-1 20.91 Å³ 2 1 Yes Yes No No DB02180 977.9 9 15 40 24 3 0.6 32 2.21 mg/mL -1.4 -2.6 0.83 4.95 -4 17 9 363.63 Å² 32 227.45 m³·mol^-1 97.39 Å³ 3 0 No No No Yes DB03736 112.2 0 1 3 1 1 1.7 3 1.98 mg/mL 1.57 -1.8 15.89 -7 0 1 0 17.07 Å² 3 32.87 m³·mol^-1 13.13 Å³ 1 1 Yes No Yes No DB08075 193.2 2 3 1 5 2 0.2 1 1.24 mg/mL 0.83 -2.2 16.08 2.94 0 5 2 90.71 Å² 1 51.14 m³·mol^-1 18.89 Å³ 2 1 Yes Yes No No DB08365 476.7 3 4 6 7 4 2.6 4 0.00731 mg/mL 2.34 -4.8 8.01 -1.8 0 4 3 100.43 Å² 4 113.01 m³·mol^-1 43.89 Å³ 4 1 Yes Yes No No DB02680 168.1 0 4 0 6 1 1.5 0 0.147 mg/mL 1.85 -3.1 0 4 0 86.28 Å² 2 38.7 m³·mol^-1 13.68 Å³ 1 1 Yes No No No DB04400 239.2 4 4 4 8 2 -0.4 2 1.63 mg/mL -2.3 -2.2 12.98 3.73 0 8 5 132.33 Å² 2 68.11 m³·mol^-1 23.1 Å³ 2 1 Yes No No No DB07236 277.3 2 3 3 4 4 3.9 1 0.0689 mg/mL 3.77 -3.6 8.9 -0.67 0 3 2 66.49 Å² 1 79 m³·mol^-1 28.98 Å³ 4 1 Yes Yes No No DB14199 265.9 0 2 3 2 0 1.4 5 0.0807 mg/mL 1.76 -3.5 0 2 0 47.58 Å² 3 45.91 m³·mol^-1 17.96 Å³ 0 1 Yes No No No DB08613 423.4 2 4 6 6 4 1.9 4 0.116 mg/mL 2.49 -3.6 7.11 5.68 0 4 2 78.59 Å² 4 99.84 m³·mol^-1 40.36 Å³ 4 1 Yes Yes No No DB03852 154.2 0 0 0 1 2 2.1 0 0.0225 mg/mL 2.35 -3.8 -4.2 0 1 0 9.23 Å² 0 45.86 m³·mol^-1 18.54 Å³ 2 1 Yes No Yes No DB07868 335.9 0 1 4 2 3 7.1 4 0.00281 mg/mL 5.22 -5.1 13.22 -0.97 0 1 1 29.1 Å² 4 97.43 m³·mol^-1 37.11 Å³ 3 1 No Yes Yes No DB03048 170.1 1 4 3 6 1 1.1 2 4.0 mg/mL -1.3 -1.6 3.77 -5.3 -1 4 3 95.5 Å² 2 37.82 m³·mol^-1 14.31 Å³ 1 1 Yes No No No DB08562 309.4 2 3 9 4 2 3.1 7 0.00133 mg/mL 3.82 -5.4 4.21 -3.8 -1 3 2 66.4 Å² 7 91.87 m³·mol^-1 35.04 Å³ 2 1 Yes Yes No No DB01728 692.0 2 4 40 9 0 10.2 39 9.45e-05 mg/mL 10.45 -6.9 1.87 10 0 5 2 134.38 Å² 39 191 m³·mol^-1 85.59 Å³ 0 0 No No No No DB08100 224.3 1 1 3 1 2 4.5 2 0.00429 mg/mL 5.04 -4.7 10.22 -5.9 0 1 1 20.23 Å² 2 73.58 m³·mol^-1 26.85 Å³ 2 1 No Yes Yes No DB08529 396.4 4 6 18 6 0 3.3 14 1.57 mg/mL 4.06 -2.4 1.15 -2 6 4 115.06 Å² 14 104.19 m³·mol^-1 41.54 Å³ 0 1 Yes Yes No No DB03703 100.2 1 1 1 1 1 1.3 0 17.2 mg/mL 1.28 -0.77 18.18 -1.4 0 1 1 20.23 Å² 0 29.28 m³·mol^-1 11.94 Å³ 1 1 Yes No Yes No DB13353 362.9 1 1 10 3 2 4.7 9 0.00865 mg/mL 5.43 -4.6 13.86 10.14 1 2 1 28.4 Å² 9 106.9 m³·mol^-1 40.62 Å³ 2 1 No Yes Yes No DB08626 253.3 2 3 9 4 1 1.3 6 0.445 mg/mL 1.46 -2.8 4.02 -1.8 -1 3 3 66.4 Å² 6 67.15 m³·mol^-1 25.93 Å³ 1 1 Yes Yes No No DB04601 370.4 1 5 6 9 3 1.6 7 0.239 mg/mL 0.6 -3.2 10.79 1.81 0 7 1 127.13 Å² 6 107.97 m³·mol^-1 35.74 Å³ 3 1 Yes Yes No Yes DB02723 492.6 3 5 9 11 4 0.1 8 1.06 mg/mL -1.1 -2.7 13.15 7.29 1 8 3 148.64 Å² 5 125.65 m³·mol^-1 50.4 Å³ 4 1 Yes No No No DB03638 588.4 7 11 13 20 5 -2.9 8 3.76 mg/mL -4.4 -2.2 1.72 4.15 -1 16 8 299.13 Å² 8 125.83 m³·mol^-1 51.68 Å³ 5 0 No No No Yes DB03688 90.1 2 3 4 3 0 -0.9 2 647.0 mg/mL -0.8 0.86 4.2 -2.5 -1 3 2 57.53 Å² 2 19.05 m³·mol^-1 8.15 Å³ 0 1 Yes No No No DB01802 139.2 0 0 1 1 1 1.7 1 74.4 mg/mL 1.87 -0.27 10.16 1 1 0 3.24 Å² 1 46.4 m³·mol^-1 17.7 Å³ 1 1 Yes No Yes No DB01812 427.2 6 10 11 15 3 -4.6 6 3.33 mg/mL -5.2 -2.1 0.4 4.86 -4 12 6 232.6 Å² 6 84.94 m³·mol^-1 34.28 Å³ 3 0 No No No Yes DB13255 269.2 0 6 7 12 0 2.0 10 0.257 mg/mL 1.08 -3 -5.6 0 9 0 157.11 Å² 10 51.62 m³·mol^-1 21.34 Å³ 0 1 Yes Yes No No DB14097 420.5 2 4 9 4 2 7.3 2 0.000946 mg/mL 6.19 -5.6 3.74 -2 4 2 74.6 Å² 7 129.42 m³·mol^-1 47.45 Å³ 2 1 No No No No DB08321 287.4 5 4 13 5 1 0.8 9 11.3 mg/mL 0.4 -1.4 12.83 8.47 1 5 5 92.95 Å² 9 78.94 m³·mol^-1 33.42 Å³ 1 1 Yes Yes No No DB02215 225.2 2 3 7 5 1 1.9 5 0.32 mg/mL 1.41 -2.8 3.9 -3.4 -1 3 2 79.54 Å² 5 56.68 m³·mol^-1 23.16 Å³ 1 1 Yes Yes No No DB01872 301.3 5 7 9 10 1 -3.5 4 42.9 mg/mL -5 -0.85 -1.9 -0.75 -1 8 5 162.62 Å² 4 57.02 m³·mol^-1 26.15 Å³ 1 1 Yes No No No DB11396 269.1 2 2 4 2 2 4.3 2 0.0309 mg/mL 4.67 -3.9 7.22 -6.3 0 2 2 40.46 Å² 2 69.37 m³·mol^-1 25.61 Å³ 2 1 Yes Yes No No DB02543 111.1 1 2 2 3 1 0.5 1 164.0 mg/mL 0.63 0.17 3.62 -1 2 2 53.09 Å² 1 27.95 m³·mol^-1 10.24 Å³ 1 1 Yes No No No DB13468 321.5 0 0 5 2 4 4.8 5 0.00115 mg/mL 4.54 -5.4 9.82 1 2 0 12.47 Å² 5 98.99 m³·mol^-1 37.59 Å³ 4 1 Yes Yes Yes No DB02969 143.2 1 2 3 2 1 0.9 2 2.26 mg/mL 0.42 -1.8 15.62 3.12 0 2 1 33.12 Å² 2 37.32 m³·mol^-1 14.92 Å³ 1 1 Yes No Yes No DB13551 249.3 1 3 3 3 3 3.3 2 0.0355 mg/mL 3.82 -3.8 3.57 1.26 -1 3 1 50.19 Å² 2 72 m³·mol^-1 26.59 Å³ 3 1 Yes Yes No No DB07326 433.8 2 4 5 7 4 4.2 5 0.044 mg/mL 4.04 -4 8.75 0.83 0 5 2 92.94 Å² 5 105.6 m³·mol^-1 38.2 Å³ 4 1 Yes Yes No No DB02976 568.3 7 11 16 18 3 -3.3 9 21.7 mg/mL -4.1 -1.4 1.73 -3 -2 13 8 271.31 Å² 9 104.76 m³·mol^-1 45.38 Å³ 3 0 No No No Yes DB04178 791.2 1 4 45 9 0 15.7 44 2.96e-05 mg/mL 9.89 -7.4 1.86 -6.7 0 4 1 108.36 Å² 44 235.39 m³·mol^-1 99.59 Å³ 0 0 No No No No DB04719 476.8 0 1 1 3 2 4.7 1 0.00565 mg/mL 5.13 -4.9 10.77 5 0 2 1 31.92 Å² 1 79.36 m³·mol^-1 31.53 Å³ 2 1 No Yes Yes No DB02199 640.5 2 4 12 8 8 8.2 10 0.136 mg/mL 9.03 -3.7 3.7 -2 4 2 94.32 Å² 10 179.06 m³·mol^-1 72.04 Å³ 8 0 No No No Yes DB02484 477.3 7 10 16 16 2 -4.6 10 12.2 mg/mL -4.5 -1.6 1.82 4.34 -2 12 7 251.13 Å² 10 93.03 m³·mol^-1 39.59 Å³ 2 0 No No No No DB09189 280.4 1 0 5 2 3 4.2 5 0.0236 mg/mL 4.2 -4.1 10.54 1 2 1 15.27 Å² 5 89.18 m³·mol^-1 33.97 Å³ 3 1 Yes Yes Yes No DB03109 221.2 5 5 7 7 1 -2.5 2 254.0 mg/mL -3.2 0.06 11.6 -1.6 0 6 5 119.25 Å² 2 47.02 m³·mol^-1 20.34 Å³ 1 1 Yes No No No DB14646 400.5 1 5 5 6 4 1.5 4 0.0235 mg/mL 2.1 -4.2 12.6 -3.8 0 5 1 97.74 Å² 4 106.72 m³·mol^-1 42.51 Å³ 4 1 Yes Yes No No DB08148 341.8 1 2 3 5 4 3.0 3 0.0518 mg/mL 3.01 -3.8 13.57 9.45 2 4 2 70.83 Å² 3 98 m³·mol^-1 37.12 Å³ 4 1 Yes Yes No No DB03307 265.3 3 4 3 7 2 0.2 3 0.439 mg/mL 0.46 -2.8 10.75 6.38 0 6 3 123.99 Å² 3 68.69 m³·mol^-1 25.77 Å³ 2 1 Yes Yes No No DB03040 191.1 3 6 9 7 0 -3.2 6 31.7 mg/mL -4.3 -0.78 1.97 8.63 -2 7 3 115.14 Å² 6 38.24 m³·mol^-1 16.12 Å³ 0 1 Yes No No No DB03958 803.4 9 15 19 28 6 -5.6 12 4.8 mg/mL -10 -2.2 0.89 2.24 -3 21 11 409.79 Å² 12 162.41 m³·mol^-1 67.4 Å³ 6 0 No No No Yes DB03718 325.2 4 8 8 12 2 -2.1 4 -2.5 1.23 -3.7 -3 9 5 178.22 Å² 4 61.49 m³·mol^-1 25.8 Å³ 2 1 Yes No No No DB08073 397.5 1 2 6 6 5 3.6 6 0.00172 mg/mL 3.07 -5.4 14.17 9.24 1 4 3 92.61 Å² 6 118.18 m³·mol^-1 44.51 Å³ 5 1 Yes Yes No Yes DB02105 200.1 2 6 2 8 1 1.4 0 0.605 mg/mL 1.25 -2.5 4.89 -6.6 -1 6 2 126.74 Å² 2 42.66 m³·mol^-1 15.48 Å³ 1 1 Yes No No No DB13641 234.3 2 1 2 5 2 1.2 1 0.248 mg/mL 0.8 -3 11.49 -1.3 0 2 2 70.72 Å² 1 65.18 m³·mol^-1 23.97 Å³ 2 1 Yes Yes No No DB07045 441.3 5 6 8 10 4 1.1 5 0.511 mg/mL 1 -2.9 12.45 4.7 0 9 5 151.57 Å² 5 107.08 m³·mol^-1 42.57 Å³ 4 1 Yes Yes No No DB07869 351.9 0 2 2 3 3 5.7 4 0.0374 mg/mL 3.87 -4 13.21 -0.99 0 2 1 46.17 Å² 4 98.87 m³·mol^-1 37.64 Å³ 3 1 Yes Yes No No DB14727 656.7 0 8 21 14 3 6.3 21 0.0092 mg/mL 5.43 -4.8 6.04 -3.5 -1 9 1 179.33 Å² 21 169.79 m³·mol^-1 68.42 Å³ 3 0 No No No Yes DB03110 128.6 1 1 1 1 1 2.1 0 14.8 mg/mL 2.27 -0.94 7.97 -6.7 0 1 1 20.23 Å² 0 32.84 m³·mol^-1 11.93 Å³ 1 1 Yes No Yes No DB07805 279.7 1 1 4 2 1 3.4 4 0.00685 mg/mL 3.96 -4.6 13.81 -3.8 0 1 1 29.1 Å² 4 65.42 m³·mol^-1 24.81 Å³ 1 1 Yes Yes Yes No DB08165 197.3 1 2 1 3 2 1.3 1 0.77 mg/mL 1.59 -2.4 10.46 0 2 1 60.16 Å² 1 51.1 m³·mol^-1 20.22 Å³ 2 1 Yes Yes No No DB03135 169.1 3 5 7 6 0 -2.5 3 21.5 mg/mL -2.4 -0.9 1.79 -5.7 -1 5 3 98.07 Å² 3 31.97 m³·mol^-1 13.13 Å³ 0 1 Yes No No No DB02770 347.2 5 8 8 12 3 -3.5 4 3.26 mg/mL -4.6 -2 0.24 4.44 -2 10 5 186.07 Å² 4 75.32 m³·mol^-1 29.49 Å³ 3 1 Yes No No No DB07827 424.4 1 4 6 6 4 6.3 6 0.00413 mg/mL 4.78 -5 4.07 -7.4 -1 4 1 77.92 Å² 6 119.03 m³·mol^-1 45.72 Å³ 4 1 Yes Yes No Yes DB04500 179.2 2 3 4 4 1 0.6 2 1.36 mg/mL 0.87 -2.1 4.16 -4.4 -1 3 2 66.4 Å² 2 48.18 m³·mol^-1 17.82 Å³ 1 1 Yes Yes No No DB11378 361.4 0 2 9 6 2 5.6 9 0.0136 mg/mL 4.45 -4.4 5.95 -1.6 -1 5 1 73.86 Å² 9 101.03 m³·mol^-1 40.76 Å³ 2 1 Yes Yes No No DB04576 369.3 1 3 5 6 3 1.0 4 0.284 mg/mL 1.12 -3.1 5.44 6.06 -1 6 1 64.09 Å² 4 90.84 m³·mol^-1 34.71 Å³ 3 1 Yes Yes No No DB15489 363.2 1 1 1 4 4 3.6 1 0.0126 mg/mL 5.27 -4.5 3.76 1.68 0 4 1 45.06 Å² 1 96.22 m³·mol^-1 35.53 Å³ 4 1 No Yes No No DB02242 156.2 1 2 4 2 1 2.8 3 0.508 mg/mL 2.52 -2.5 5 -1 2 1 37.3 Å² 3 43.02 m³·mol^-1 18.06 Å³ 1 1 Yes No Yes No DB04421 747.5 8 13 20 22 5 -5.2 14 1.75 mg/mL -8.8 -2.7 1.85 4.93 -1 16 7 338.16 Å² 14 164.94 m³·mol^-1 66.72 Å³ 5 0 No No No Yes DB13434 455.4 0 1 8 3 4 6.1 8 0.000304 mg/mL 6.94 -6.2 6.77 1 2 0 27.05 Å² 8 126.14 m³·mol^-1 47.63 Å³ 4 1 No No Yes Yes DB03750 102.1 1 2 3 2 0 1.0 2 64.9 mg/mL 1.21 -0.2 5.01 -1 2 1 37.3 Å² 2 26.42 m³·mol^-1 10.99 Å³ 0 1 Yes No Yes No DB03243 126.2 1 0 1 1 1 0.8 1 0.184 mg/mL 1.24 -2.9 9.44 1 0 1 27.64 Å² 1 46.04 m³·mol^-1 12.74 Å³ 1 1 Yes No Yes No DB04760 410.4 2 4 8 6 3 3.3 6 0.00301 mg/mL 3.73 -5.1 13.14 -2.8 0 4 2 83.98 Å² 6 109.67 m³·mol^-1 42.01 Å³ 3 1 Yes Yes No Yes DB03567 221.2 5 5 7 7 1 -2.5 2 254.0 mg/mL -3.2 0.06 11.6 -0.78 0 6 5 119.25 Å² 2 47.02 m³·mol^-1 20.84 Å³ 1 1 Yes No No No DB03244 212.2 2 4 6 6 1 -2.2 5 5.75 mg/mL -1.7 -1.6 3.49 8.24 0 5 2 94.03 Å² 5 65.52 m³·mol^-1 21.96 Å³ 1 1 Yes No No No DB13643 464.9 0 3 2 9 5 2.9 1 0.0917 mg/mL 2.68 -3.7 19.13 8.06 1 7 0 97.33 Å² 3 126.87 m³·mol^-1 48.07 Å³ 5 1 Yes Yes No No DB02958 212.1 2 3 5 4 0 -2.8 4 105.0 mg/mL -4 -0.31 1.6 9.11 0 5 2 80.39 Å² 4 44.74 m³·mol^-1 15.95 Å³ 0 1 Yes No No No DB06829 454.3 3 4 9 6 3 5.1 7 0.000901 mg/mL 2.93 -5.7 3.07 4.88 -2 6 3 95.86 Å² 7 106.5 m³·mol^-1 42.62 Å³ 3 1 Yes Yes No Yes DB04538 147.1 3 4 5 5 0 -3.3 3 97.4 mg/mL -3 -0.18 1.87 9.68 -1 5 3 100.62 Å² 3 31.11 m³·mol^-1 13.12 Å³ 0 1 Yes No No No DB04194 627.6 11 11 21 19 3 -6.8 10 75.8 mg/mL -7.3 -0.92 11.41 -3.5 0 16 11 295.29 Å² 10 134.05 m³·mol^-1 60.38 Å³ 3 0 No No No Yes DB03993 116.2 1 2 4 2 0 1.4 3 12.9 mg/mL 1.65 -0.96 5.09 -1 2 1 37.3 Å² 3 31.02 m³·mol^-1 13.06 Å³ 0 1 Yes No Yes No DB06727 234.4 0 0 0 2 4 2.5 0 0.931 mg/mL 2.03 -2.4 9.16 2 2 0 6.48 Å² 0 71.82 m³·mol^-1 28.37 Å³ 4 1 Yes Yes Yes No DB15684 227.0 0 4 0 4 1 1.5 2 0.0358 mg/mL 1.43 -3.8 0 4 0 81.72 Å² 0 50.72 m³·mol^-1 17.97 Å³ 1 1 Yes No No No DB13862 95.0 3 4 3 4 0 -2.0 0 -1 1.8 -2 4 0 86.25 Å² 0 11.29 m³·mol^-1 4.93 Å³ 0 1 Yes No No No DB07003 182.2 1 0 0 3 2 0.9 0 0.465 mg/mL 1.12 -2.6 6.71 0 3 1 47.61 Å² 0 48.02 m³·mol^-1 18.69 Å³ 2 1 Yes Yes No No DB01474 304.5 2 2 2 2 4 3.6 0 0.0339 mg/mL 3.23 -4 17.5 -0.5 0 2 2 40.46 Å² 0 89.97 m³·mol^-1 36.14 Å³ 4 1 Yes Yes No No DB06962 412.5 1 1 4 5 5 3.6 4 0.0204 mg/mL 3.15 -4.3 9.26 1 3 1 68.7 Å² 4 114.75 m³·mol^-1 45.93 Å³ 5 1 Yes Yes No No DB03252 146.2 3 2 6 4 0 -3.2 5 105.0 mg/mL -3.2 -0.14 2.74 10.29 1 4 3 89.34 Å² 5 37.81 m³·mol^-1 15.91 Å³ 0 1 Yes No No No DB02566 235.2 3 5 5 5 2 0.2 2 2.99 mg/mL -0.34 -1.9 0.99 4.63 -1 5 3 90.65 Å² 2 61.69 m³·mol^-1 23.66 Å³ 2 1 Yes Yes No No DB13684 423.7 0 1 7 4 3 5.7 7 0.000918 mg/mL 5.07 -5.7 6.45 0 3 0 36.28 Å² 7 110.8 m³·mol^-1 42.01 Å³ 3 1 No Yes Yes Yes DB04422 135.2 2 2 5 3 0 -2.7 3 14.8 mg/mL -2.6 -0.96 2.46 9.41 0 3 3 63.32 Å² 3 32.94 m³·mol^-1 13.54 Å³ 0 1 Yes No No No DB07344 266.3 1 1 16 6 0 -0.8 15 2.4 mg/mL -0.4 -2 15.12 -2.7 0 6 1 66.38 Å² 15 68.23 m³·mol^-1 31.49 Å³ 0 1 Yes Yes No No DB02773 228.7 1 2 6 3 1 2.8 5 0.227 mg/mL 2.94 -3 3.69 -4.9 -1 3 1 46.53 Å² 5 57.91 m³·mol^-1 23.12 Å³ 1 1 Yes Yes No No DB02627 241.8 4 4 7 4 2 1.3 3 0.0418 mg/mL 2.92 -3.8 8.44 -5.4 0 4 4 80.92 Å² 3 60.29 m³·mol^-1 26.86 Å³ 2 1 Yes Yes No No DB01439 356.5 0 1 7 3 3 4.4 6 0.018 mg/mL 4.21 -4.3 9.07 1 2 0 23.55 Å² 6 104.9 m³·mol^-1 39.97 Å³ 3 1 Yes Yes Yes Yes DB07479 280.3 3 3 3 3 4 2.3 0 0.0674 mg/mL 2.02 -3.6 12.88 -3.3 0 3 3 60.69 Å² 0 80.68 m³·mol^-1 30.35 Å³ 4 1 Yes Yes No No DB01491 349.5 0 1 7 2 3 5.2 7 0.000757 mg/mL 5.86 -5.7 18.77 9.3 1 2 0 20.31 Å² 7 109.41 m³·mol^-1 41.57 Å³ 3 1 No No Yes Yes DB08229 385.4 3 5 13 8 2 -1.9 9 0.0291 mg/mL 0.055 -4.1 3.75 3 -1 6 3 124.17 Å² 9 103 m³·mol^-1 38.25 Å³ 2 1 Yes Yes No No DB06879 412.4 1 2 3 7 4 0.9 2 0.0733 mg/mL 2.74 -3.8 5.63 0 6 1 98.08 Å² 2 108.79 m³·mol^-1 41.23 Å³ 4 1 Yes Yes No No DB13850 320.5 0 0 3 2 3 3.3 3 0.00842 mg/mL -0.6 -4.6 -4.2 1 1 0 9.23 Å² 3 111.43 m³·mol^-1 35.5 Å³ 3 1 Yes No Yes No DB03280 891.4 9 18 24 30 5 -6.1 16 -6.3 0.23 4.93 -5 21 10 440.06 Å² 16 169.19 m³·mol^-1 68.3 Å³ 5 0 No No No Yes DB14173 278.2 5 7 11 11 1 -2.4 5 29.1 mg/mL -3.8 -0.98 12.58 -3 0 7 5 153.88 Å² 5 56.02 m³·mol^-1 24.29 Å³ 1 1 Yes No No No DB03237 190.1 2 7 5 7 0 -0.3 4 262.0 mg/mL -1.5 0.06 2.5 -3.3 -2 7 2 137.79 Å² 5 57.86 m³·mol^-1 14.69 Å³ 0 1 Yes No No No DB03046 344.4 1 3 4 7 3 1.7 3 0.0945 mg/mL 0.49 -3.6 11.26 1 6 2 111.06 Å² 3 102.34 m³·mol^-1 34.96 Å³ 3 1 Yes Yes No No DB01714 160.2 3 2 7 4 0 -2.7 6 51.5 mg/mL -2.9 -0.49 2.8 10.58 1 4 3 75.35 Å² 6 42.58 m³·mol^-1 18.04 Å³ 0 1 Yes No No No DB08465 397.8 3 3 10 8 2 3.4 8 0.0412 mg/mL 3.33 -4 7.08 4.35 0 7 3 120.47 Å² 8 100.31 m³·mol^-1 39.21 Å³ 2 1 Yes Yes No No DB14508 116.1 0 4 1 4 0 2.1 3 448.0 mg/mL -0.4 0.54 3.55 -2 4 0 80.26 Å² 3 45.21 m³·mol^-1 9.33 Å³ 0 1 Yes No No No DB01877 345.4 3 4 8 9 2 -0.2 6 2.32 mg/mL -0.61 -2.2 8.71 3.92 0 7 3 117.2 Å² 5 91.15 m³·mol^-1 33.55 Å³ 2 1 Yes No No No DB07916 483.5 4 7 16 9 3 2.2 12 0.00418 mg/mL 2.43 -5.1 4.65 0.86 -1 7 4 145.69 Å² 12 124.27 m³·mol^-1 49.96 Å³ 3 1 Yes No No Yes DB13990 260.4 1 1 8 3 2 3.7 7 0.367 mg/mL 2.51 -2.8 9.1 10.66 1 2 2 39.26 Å² 7 80.97 m³·mol^-1 31.29 Å³ 2 1 Yes Yes Yes No DB01876 346.3 2 3 4 9 4 0.9 2 0.0263 mg/mL -3.4 -4.1 7.47 11.5 2 7 6 174.17 Å² 4 116.75 m³·mol^-1 36.84 Å³ 4 1 No No No No DB07641 218.3 0 1 9 1 0 3.8 9 0.00174 mg/mL 2.32 -5.1 -7.4 0 1 0 17.07 Å² 9 65.77 m³·mol^-1 27.55 Å³ 0 1 Yes Yes Yes No DB04064 378.3 2 6 4 7 4 2.9 1 0.0233 mg/mL 4.4 -4.2 6.3 -2.9 -1 6 2 117.97 Å² 2 99.55 m³·mol^-1 37.71 Å³ 4 1 Yes Yes No No DB08757 236.7 2 1 3 4 2 2.1 2 0.0769 mg/mL 1.76 -3.5 12.51 2.57 0 2 2 68.26 Å² 2 61.83 m³·mol^-1 23.05 Å³ 2 1 Yes Yes No No DB01991 431.6 4 5 21 8 1 4.3 17 0.0349 mg/mL 2.95 -4.1 8.9 -3 0 6 4 125.32 Å² 17 112.46 m³·mol^-1 49.67 Å³ 1 1 Yes No No No DB14104 280.4 1 2 15 2 0 6.5 14 0.000154 mg/mL 6.42 -6.3 4.99 -1 2 1 37.3 Å² 14 88.52 m³·mol^-1 35.86 Å³ 0 0 No No No No DB07515 457.9 5 2 10 8 3 0.6 8 0.078 mg/mL 0.95 -3.8 12.14 9.18 2 8 5 110.83 Å² 8 124.77 m³·mol^-1 45.89 Å³ 3 1 Yes Yes No Yes DB01898 161.2 3 4 6 5 0 -3.0 4 38.1 mg/mL -2.9 -0.63 2.02 9.6 -1 5 3 100.62 Å² 4 35.76 m³·mol^-1 14.93 Å³ 0 1 Yes No No No DB02462 263.4 0 1 5 3 2 1.8 5 0.295 mg/mL 1.88 -3 9.46 1 3 0 29.54 Å² 5 77.52 m³·mol^-1 28.9 Å³ 2 1 Yes Yes Yes No DB03141 598.7 3 7 11 10 5 3.9 9 0.0141 mg/mL 4.52 -4.6 9.19 -3.2 0 7 3 145.41 Å² 7 161.29 m³·mol^-1 61.17 Å³ 5 1 No No No Yes DB07692 460.5 0 4 4 8 4 1.6 4 0.189 mg/mL 1.51 -3.4 -4.6 0 6 0 93.22 Å² 2 103.47 m³·mol^-1 42.49 Å³ 4 1 Yes Yes No No DB03214 101.1 1 2 1 3 0 -1.6 2 250.0 mg/mL -2.5 0.39 2.42 8.95 0 3 2 63.32 Å² 2 24.91 m³·mol^-1 9.65 Å³ 0 1 Yes No No No DB03097 331.2 4 6 9 10 2 0.0 6 1.08 mg/mL -3.4 -2.5 1.75 6.76 -2 8 5 150.24 Å² 6 74.19 m³·mol^-1 28.8 Å³ 2 1 Yes No No No DB14083 340.4 0 0 8 4 4 4.0 8 0.000822 mg/mL 4.02 -5.6 -3.8 0 4 0 43.52 Å² 8 105.73 m³·mol^-1 38.23 Å³ 4 1 Yes Yes No Yes DB07751 415.4 3 3 10 7 3 3.5 9 0.036 mg/mL 3.63 -4.1 12.42 8.7 1 7 3 82.54 Å² 9 111.2 m³·mol^-1 42.79 Å³ 3 1 Yes Yes No Yes DB04183 118.1 2 4 4 4 0 0.0 2 149.0 mg/mL 0.21 0.1 2.48 -2 4 2 74.6 Å² 2 23.56 m³·mol^-1 10.06 Å³ 0 1 Yes No No No DB13305 253.4 0 0 5 1 2 4.4 5 0.00602 mg/mL 4.58 -4.6 9.65 1 1 0 3.24 Å² 5 83.64 m³·mol^-1 31.24 Å³ 2 1 Yes Yes Yes No DB13839 238.2 1 4 6 6 1 0.9 5 1.41 mg/mL 0.85 -2.2 3.16 -6.9 -1 4 1 89.9 Å² 5 55.58 m³·mol^-1 22.16 Å³ 1 1 Yes Yes No No DB14174 320.6 0 0 5 2 2 3.3 3 0.00677 mg/mL 4.43 -4.7 0 0 0 6.48 Å² 3 93.52 m³·mol^-1 34.38 Å³ 2 1 Yes Yes Yes No DB13409 828.0 3 7 18 16 3 2.9 15 0.061 mg/mL 3.63 -4.1 12.71 7.9 1 13 3 206.05 Å² 15 211.11 m³·mol^-1 89.06 Å³ 3 0 No No No Yes DB13285 163.3 1 0 4 1 1 2.5 4 0.277 mg/mL 2.59 -2.8 10.29 1 1 1 12.03 Å² 4 53.23 m³·mol^-1 20.27 Å³ 1 1 Yes Yes Yes No DB07415 386.4 1 3 6 8 3 3.2 6 0.0123 mg/mL 3.56 -4.5 14.64 8.92 1 6 2 118.98 Å² 7 102.24 m³·mol^-1 37.68 Å³ 3 1 Yes Yes No Yes DB04429 240.3 1 2 2 3 3 2.5 1 0.0992 mg/mL 2.79 -3.4 9.47 -4.9 0 3 1 46.53 Å² 1 67.33 m³·mol^-1 25.37 Å³ 3 1 Yes Yes No No DB03586 167.1 4 4 4 5 1 -2.0 0 441.0 mg/mL -1.9 0.38 11.18 -3.7 0 5 3 92.98 Å² 0 40.16 m³·mol^-1 13.09 Å³ 1 1 Yes No No No DB01984 771.9 8 9 29 17 3 4.3 23 0.0106 mg/mL 1.2 -4.9 3.27 10.76 -1 12 8 281.7 Å² 23 198.69 m³·mol^-1 82.45 Å³ 3 0 No No No Yes DB03012 244.3 3 4 6 6 1 0.2 5 3.71 mg/mL -0.065 -1.8 3.44 -1.4 -1 5 3 109.49 Å² 4 56.94 m³·mol^-1 22.87 Å³ 1 1 Yes Yes No No DB01472 165.2 1 0 3 2 1 1.6 3 0.928 mg/mL 1.65 -2.2 10.04 1 2 1 35.25 Å² 3 50.17 m³·mol^-1 19.29 Å³ 1 1 Yes Yes Yes No DB03700 119.1 2 3 2 4 0 -2.7 2 477.0 mg/mL -3.5 0.6 2.21 9 0 4 3 83.55 Å² 2 26.46 m³·mol^-1 11.13 Å³ 0 1 Yes No No No DB02660 292.3 1 1 6 6 2 2.6 6 0.0192 mg/mL 2.39 -4.2 13.29 1.5 0 5 1 83.14 Å² 6 77.45 m³·mol^-1 31.22 Å³ 2 1 Yes Yes No No DB03791 582.1 1 2 14 4 4 5.8 14 7.9e-05 mg/mL 5.52 -6.9 3.88 8.54 0 4 1 49.77 Å² 14 156.04 m³·mol^-1 58.88 Å³ 4 0 No No No Yes DB11318 880.1 3 6 42 11 0 8.0 40 0.000121 mg/mL 10.49 -6.9 1.47 9.38 -1 7 3 171.68 Å² 40 265.44 m³·mol^-1 96.15 Å³ 0 0 No No No No DB13575 707.9 0 2 15 12 6 4.7 15 0.00677 mg/mL 4.49 -5 9.81 2 9 0 110.16 Å² 15 193.83 m³·mol^-1 79.12 Å³ 6 0 No No No Yes DB03939 114.1 3 2 1 4 1 -1.1 0 67.7 mg/mL -1.2 -0.23 11.06 -3.5 0 2 3 61.36 Å² 0 26.84 m³·mol^-1 10 Å³ 1 1 Yes No No No DB08461 297.4 2 4 4 6 3 2.3 3 0.217 mg/mL 2.35 -3.1 9.98 6.39 0 5 2 89.85 Å² 3 98.02 m³·mol^-1 31.78 Å³ 3 1 Yes Yes No No DB07713 399.4 3 5 9 7 2 2.1 7 0.461 mg/mL 2.43 -2.9 1.48 -4.8 -1 6 3 112.93 Å² 6 98.92 m³·mol^-1 38.92 Å³ 2 1 Yes Yes No No DB03956 420.1 9 12 15 15 1 -6.9 6 14.8 mg/mL -4.2 -1.4 0.54 -3.7 -6 12 9 260.97 Å² 6 68.39 m³·mol^-1 29.57 Å³ 1 0 No No No No DB07972 223.3 1 1 1 3 3 2.7 1 0.208 mg/mL 2.44 -3 6.77 0 2 1 43.84 Å² 1 79.7 m³·mol^-1 24.96 Å³ 3 1 Yes Yes No No DB13433 469.4 0 2 12 6 2 6.2 12 0.000181 mg/mL 5.98 -6.4 -4.6 0 4 0 71.06 Å² 12 117.67 m³·mol^-1 48.67 Å³ 2 0 No No No No DB01461 327.4 0 1 9 4 2 3.5 9 0.0304 mg/mL 3.72 -4 8.42 1 3 0 38.77 Å² 9 95.77 m³·mol^-1 36.51 Å³ 2 1 Yes Yes Yes No DB07183 396.4 2 3 8 6 4 4.5 7 0.00364 mg/mL 4.57 -5 11.49 5.41 0 4 2 76.14 Å² 7 118.64 m³·mol^-1 41.91 Å³ 4 1 Yes Yes No Yes DB02348 98.0 2 3 2 3 0 -1.0 0 -0.54 0.1 -2 3 0 63.19 Å² 0 11.35 m³·mol^-1 4.59 Å³ 0 1 Yes No No No DB12945 190.2 4 2 2 6 2 0.2 2 0.996 mg/mL 0.74 -2.3 7.84 1 6 4 101.88 Å² 2 60.26 m³·mol^-1 19.1 Å³ 2 1 Yes Yes No No DB02154 386.4 2 4 9 8 4 2.8 7 0.117 mg/mL 3.09 -3.5 3.24 -4.4 -2 8 2 111.52 Å² 7 93.61 m³·mol^-1 38.21 Å³ 4 1 Yes Yes No Yes DB08428 165.2 2 1 4 2 1 1.0 3 7.43 mg/mL 1.17 -1.4 14.92 9.47 1 2 2 46.25 Å² 3 49.67 m³·mol^-1 18.87 Å³ 1 1 Yes Yes No No DB13377 224.3 2 3 3 5 1 1.6 3 0.593 mg/mL 1.49 -2.6 7.14 -1 3 2 75.27 Å² 3 58.85 m³·mol^-1 22.77 Å³ 1 1 Yes Yes No No DB06839 203.2 2 3 8 5 0 1.6 6 12.6 mg/mL 1.47 -1.2 4.07 -1 3 2 75.63 Å² 6 49.99 m³·mol^-1 21.32 Å³ 0 1 Yes Yes No No DB13345 611.7 2 4 7 10 8 3.3 5 0.141 mg/mL 3.83 -3.6 9.71 8.39 1 6 3 118.21 Å² 5 168.28 m³·mol^-1 67.27 Å³ 8 1 No No No No DB13204 210.2 0 2 4 4 2 1.0 4 4.92 mg/mL 0.71 -1.6 -6.8 0 2 0 52.6 Å² 4 53.43 m³·mol^-1 21.08 Å³ 2 1 Yes Yes No No DB02475 228.2 3 3 7 7 1 -1.7 7 1.38 mg/mL -3.2 -2.2 3.51 12.23 0 6 4 119.51 Å² 6 66.4 m³·mol^-1 23.31 Å³ 1 1 Yes No No No DB03350 161.1 6 0 0 6 0 -4.3 0 -2.4 9.93 -1 0 6 165.84 Å² 0 93.09 m³·mol^-1 13.87 Å³ 0 1 No No No No DB02933 296.3 3 4 5 7 3 -0.5 3 4.64 mg/mL 0.2 -1.8 12.47 7.2 1 6 3 106.42 Å² 3 76.21 m³·mol^-1 29.8 Å³ 3 1 Yes Yes No No DB07812 362.4 2 2 6 5 4 2.8 5 0.00325 mg/mL 2.84 -5 13.79 8.74 1 3 3 83.8 Å² 5 102.96 m³·mol^-1 39.09 Å³ 4 1 Yes Yes No No DB02706 429.5 1 6 12 8 3 3.2 8 0.022 mg/mL 3.43 -4.3 2.07 -1.1 -1 7 2 110.33 Å² 9 124.74 m³·mol^-1 43.09 Å³ 3 1 Yes Yes No Yes DB02629 688.7 6 6 19 10 6 3.6 13 0.0282 mg/mL 3.15 -4.4 11.6 -3.1 0 8 6 157.58 Å² 13 177.85 m³·mol^-1 70.01 Å³ 6 0 No No No Yes DB04372 782.1 1 4 41 9 0 12.4 40 3.16e-05 mg/mL 8.44 -7.4 1.86 -6.7 0 4 0 111.19 Å² 40 238.74 m³·mol^-1 93.58 Å³ 0 0 No No No No DB02713 117.1 2 3 4 4 0 -0.8 2 51.3 mg/mL -1.3 -0.36 3.77 -1.6 -1 3 2 66.4 Å² 2 25.45 m³·mol^-1 10.69 Å³ 0 1 Yes No No No DB01971 138.1 1 3 3 4 1 0.0 1 42.5 mg/mL -1 -0.51 3.85 6.13 -1 3 2 65.98 Å² 2 35.57 m³·mol^-1 13.1 Å³ 1 1 Yes No No No DB01874 139.2 0 1 0 2 2 0.3 0 541.0 mg/mL 0.7 0.59 18.02 8.88 1 2 0 20.31 Å² 0 39.34 m³·mol^-1 15.35 Å³ 2 1 Yes No Yes No DB03512 343.1 3 6 5 11 3 -1.0 2 13.7 mg/mL -2.1 -1.4 9.7 -3 0 7 4 154.86 Å² 2 56.71 m³·mol^-1 26.89 Å³ 3 1 Yes No No No DB01739 131.2 2 2 4 3 0 -1.6 3 114.0 mg/mL -1.5 -0.06 2.79 9.59 0 3 2 63.32 Å² 3 34.09 m³·mol^-1 14.23 Å³ 0 1 Yes No No No DB03862 149.1 4 3 4 5 1 -1.6 1 783.0 mg/mL -2.2 0.72 12.94 4.06 0 5 4 81.95 Å² 1 42.58 m³·mol^-1 13.86 Å³ 1 1 Yes No No No DB13601 158.2 2 3 3 5 1 -2.2 2 477.0 mg/mL -2.6 0.48 14.61 -2.8 0 3 2 83.63 Å² 2 36.27 m³·mol^-1 14.76 Å³ 1 1 Yes No No No DB04254 343.4 1 3 5 7 4 3.0 5 0.162 mg/mL 3.22 -3.3 17.68 1.03 0 6 1 88.08 Å² 5 91.16 m³·mol^-1 35.18 Å³ 4 1 Yes Yes No No DB01951 360.4 0 4 10 6 2 3.0 8 0.332 mg/mL 3.43 -3 4.93 0 4 0 76.57 Å² 9 97.86 m³·mol^-1 39.48 Å³ 2 1 Yes Yes No No DB07462 259.2 2 5 4 6 2 2.9 2 0.122 mg/mL 2.77 -3.3 6.2 -7 -1 5 2 103.35 Å² 3 67.92 m³·mol^-1 24.37 Å³ 2 1 Yes Yes No No DB03145 223.2 2 4 6 5 1 -0.1 4 2.73 mg/mL -0.51 -1.9 1.61 2.58 -2 4 2 79.65 Å² 4 48.2 m³·mol^-1 19.25 Å³ 1 1 Yes No No No DB08704 395.4 5 5 13 10 2 1.0 8 0.883 mg/mL 0.58 -2.6 11.81 -0.41 0 8 5 149.71 Å² 8 98.08 m³·mol^-1 40.8 Å³ 2 1 Yes Yes No No DB07393 368.4 0 2 3 2 5 2.8 3 0.00464 mg/mL 5.16 -4.9 4.14 0 2 0 25.78 Å² 3 110.35 m³·mol^-1 40.48 Å³ 5 1 No Yes Yes No DB02797 166.9 2 4 3 5 1 0.6 1 1.4 mg/mL 1.59 -2.1 8.49 -5.5 0 4 2 86.28 Å² 2 37.93 m³·mol^-1 15.22 Å³ 1 1 Yes No No No DB08753 367.4 1 3 10 6 2 3.0 8 0.000717 mg/mL 2.78 -5.7 15.17 1.21 0 3 1 81.7 Å² 9 101.41 m³·mol^-1 39.39 Å³ 2 1 Yes Yes No No DB03208 940.7 15 20 31 26 6 2.6 16 0.679 mg/mL 4.99 -3.1 7.43 -5.5 -1 21 15 444.18 Å² 16 214.75 m³·mol^-1 86.19 Å³ 6 0 No No No Yes DB02220 403.5 2 4 4 8 3 0.6 4 0.263 mg/mL 0.56 -3.2 8.17 6.44 0 6 2 118.8 Å² 4 92.78 m³·mol^-1 39.65 Å³ 3 1 Yes Yes No No DB07283 305.4 1 2 4 3 4 4.3 3 0.00529 mg/mL 4.89 -4.8 3.09 -1 2 1 42.23 Å² 3 91.42 m³·mol^-1 33.98 Å³ 4 1 Yes Yes No No DB08680 350.9 1 0 6 4 2 4.4 5 0.00843 mg/mL 5.05 -4.6 10.87 2.52 0 2 1 46.76 Å² 5 100.74 m³·mol^-1 36.85 Å³ 2 1 No Yes No No DB07584 291.3 1 4 3 7 4 2.6 3 0.0442 mg/mL 1.62 -3.8 10.46 6.38 0 5 3 95.17 Å² 3 95.27 m³·mol^-1 30.27 Å³ 4 1 Yes Yes No No DB02806 76.1 1 1 3 2 0 -0.6 2 812.0 mg/mL -0.57 1.03 15.12 -2.7 0 2 1 29.46 Å² 2 19.3 m³·mol^-1 8.22 Å³ 0 1 Yes No Yes No DB03692 393.6 2 4 20 6 0 3.8 19 0.000448 mg/mL 2.86 -5.9 1.54 8.57 0 5 2 106.69 Å² 19 104 m³·mol^-1 47.23 Å³ 0 1 Yes Yes No No DB07560 303.4 2 3 7 5 2 2.8 5 0.207 mg/mL 2.46 -3.2 12.36 5.63 0 3 2 71.09 Å² 5 86.26 m³·mol^-1 33.76 Å³ 2 1 Yes Yes No No DB07880 242.2 2 3 5 5 2 2.8 3 0.0841 mg/mL 3.73 -3.5 3.36 0.25 -1 5 2 82.25 Å² 3 69.61 m³·mol^-1 24.4 Å³ 2 1 Yes Yes No No DB04603 335.2 4 7 8 11 2 -1.7 5 -2.6 1.16 3.14 -2 9 4 171.98 Å² 5 69.06 m³·mol^-1 28.39 Å³ 2 1 Yes No No No DB02514 225.1 0 4 3 5 1 1.9 3 0.21 mg/mL 1.78 -3.1 2.51 -1 4 0 83.5 Å² 4 63.07 m³·mol^-1 18.43 Å³ 1 1 Yes Yes No No DB13869 241.3 1 1 4 3 2 3.2 3 0.0101 mg/mL 3.9 -4.4 9.34 2.14 0 3 1 41.82 Å² 3 74.87 m³·mol^-1 27.13 Å³ 2 1 Yes Yes No No DB03180 136.2 2 0 0 2 1 1.2 0 13.1 mg/mL 1.34 -1 5.23 0 2 2 52.04 Å² 0 45.54 m³·mol^-1 15.79 Å³ 1 1 Yes No No No DB13307 530.6 4 5 7 8 6 -1.0 3 0.0427 mg/mL 2.3 -4.1 12.22 0.3 0 7 4 125.68 Å² 3 140.05 m³·mol^-1 58.26 Å³ 6 1 No No No No DB04639 241.3 1 2 3 3 2 1.1 4 0.0587 mg/mL 0.46 -3.6 2.49 9.44 0 3 2 63.32 Å² 4 70.25 m³·mol^-1 26.67 Å³ 2 1 Yes Yes No No DB07076 373.4 2 1 6 5 4 4.2 4 0.00168 mg/mL 3.66 -5.4 11.79 11.12 1 4 3 88.2 Å² 5 122.59 m³·mol^-1 42.18 Å³ 4 1 Yes Yes No No DB07637 339.0 3 3 5 4 1 -0.3 3 0.121 mg/mL 0.048 -3.4 0.36 9.44 -1 4 3 83.55 Å² 3 62.34 m³·mol^-1 24.94 Å³ 1 1 Yes Yes No No DB13831 118.9 1 4 1 4 0 -2.1 0 -2.3 -7 -1 4 0 74.27 Å² 0 5.77 m³·mol^-1 6.08 Å³ 0 1 Yes No No No DB07395 438.7 3 4 8 7 2 4.4 5 0.00118 mg/mL 4.7 -5.6 3.9 -5.3 -1 5 3 104.73 Å² 5 85.4 m³·mol^-1 34.22 Å³ 2 1 Yes Yes No No DB08747 445.3 2 3 3 5 4 4.5 1 0.00333 mg/mL 4.1 -5.1 9.58 -2 0 4 2 69.64 Å² 1 120.12 m³·mol^-1 44.94 Å³ 4 1 Yes Yes No No DB02636 357.3 2 5 4 9 4 3.2 2 0.0747 mg/mL 2.71 -3.7 3.32 -4.5 -1 8 2 131.04 Å² 3 87.75 m³·mol^-1 33.24 Å³ 4 1 Yes Yes No No DB08974 313.3 1 3 5 6 3 2.8 4 0.0288 mg/mL 3.4 -4 9.17 3.42 0 4 2 84.08 Å² 4 81.72 m³·mol^-1 31.16 Å³ 3 1 Yes Yes No No DB13627 261.2 1 3 3 6 3 3.0 2 1.91 mg/mL 1.35 -2.1 5.58 -4.3 -1 6 1 76.07 Å² 2 65.84 m³·mol^-1 25.52 Å³ 3 1 Yes Yes No No DB04483 182.1 4 4 5 5 1 -1.5 1 257.0 mg/mL -2 0.15 11.02 -3 0 5 4 90.15 Å² 1 34.23 m³·mol^-1 15.64 Å³ 1 1 Yes No No No DB07016 211.3 1 2 1 3 2 1.9 1 0.506 mg/mL 1.54 -2.6 5.83 2.71 -1 3 2 46.17 Å² 1 57.49 m³·mol^-1 22.02 Å³ 2 1 Yes Yes No No DB03948 367.7 4 7 8 11 3 -2.0 4 1.87 mg/mL -2.3 -2.3 1.16 2.09 -2 8 5 161.3 Å² 4 74.49 m³·mol^-1 31.04 Å³ 3 1 Yes No No No DB04071 663.4 8 12 17 21 5 -5.7 11 3.15 mg/mL -6.3 -2.3 1.86 5 -2 16 8 327.27 Å² 11 140.48 m³·mol^-1 57.65 Å³ 5 0 No No No Yes DB03578 87.1 1 2 1 3 0 -0.9 0 165.0 mg/mL -0.74 0.28 13.78 -4 0 2 1 60.16 Å² 1 19.81 m³·mol^-1 7.74 Å³ 0 1 Yes No No No DB06927 265.3 2 3 4 4 3 2.9 3 0.242 mg/mL 2.79 -3 8.75 -3.4 0 3 2 77.39 Å² 2 74.16 m³·mol^-1 28.03 Å³ 3 1 Yes Yes No No DB03844 326.3 2 3 5 5 2 1.4 4 0.021 mg/mL 1.66 -4.2 9.95 -1.3 0 3 2 89.26 Å² 4 77.24 m³·mol^-1 29.92 Å³ 2 1 Yes Yes No No DB04493 260.1 6 8 13 9 0 -4.3 7 23.2 mg/mL -3.4 -1 1.49 -3.3 -2 8 6 164.75 Å² 7 48.43 m³·mol^-1 20.78 Å³ 0 1 No No No No DB14150 84.5 3 3 0 3 0 -0.6 0 137.0 mg/mL 0.041 0.21 4.62 -1 3 1 54.37 Å² 0 11.59 m³·mol^-1 4.91 Å³ 0 1 Yes No No No DB03722 161.2 1 1 0 2 2 1.6 0 0.753 mg/mL 1.6 -2.3 14.85 -0.61 0 1 1 29.1 Å² 0 48.38 m³·mol^-1 17.55 Å³ 2 1 Yes Yes Yes No DB07730 225.2 2 4 2 5 2 0.2 1 4.73 mg/mL 0.2 -1.7 4.21 -6 -1 4 2 83.47 Å² 1 54.03 m³·mol^-1 20.24 Å³ 2 1 Yes Yes No No DB03187 313.5 3 3 15 4 0 -1.2 13 0.0505 mg/mL -1.1 -3.8 4.06 8.33 0 4 3 83.55 Å² 13 82.81 m³·mol^-1 34.56 Å³ 0 1 Yes No No No DB01694 150.1 4 6 7 6 0 -1.8 3 161.0 mg/mL -1.8 0.03 2.72 -4.3 -2 6 4 115.06 Å² 3 26.21 m³·mol^-1 11.61 Å³ 0 1 Yes No No No DB02139 444.3 0 1 8 4 3 4.9 8 0.00241 mg/mL 5.48 -5.3 8.56 1 3 0 30.29 Å² 8 127.86 m³·mol^-1 44.84 Å³ 3 1 No Yes Yes Yes DB04203 371.8 2 2 1 4 1 -0.3 1 5.75 mg/mL -1.2 -1.8 11.06 2.49 0 3 2 86.18 Å² 1 42.33 m³·mol^-1 18.11 Å³ 1 1 Yes No No No DB15571 318.5 2 3 15 3 0 4.4 12 0.00305 mg/mL 4.99 -5 4.89 -1.6 -1 3 2 57.53 Å² 13 102.59 m³·mol^-1 37.19 Å³ 0 1 Yes Yes No No DB01649 787.4 9 15 19 27 6 -6.3 12 2.89 mg/mL -12 -2.4 0.9 5 -2 20 10 394.11 Å² 12 161.42 m³·mol^-1 66.5 Å³ 6 0 No No No Yes DB04769 257.3 1 4 1 5 3 1.4 1 0.111 mg/mL 1.18 -3.4 7.9 1.63 0 4 1 71.95 Å² 1 67.61 m³·mol^-1 24.85 Å³ 3 1 Yes Yes No No DB08184 249.3 1 0 2 3 3 3.0 1 0.00587 mg/mL 3.07 -4.6 14.96 11.21 1 2 3 65.66 Å² 2 88.87 m³·mol^-1 28.8 Å³ 3 1 Yes Yes No No DB04281 366.8 2 3 3 3 4 4.7 1 0.00227 mg/mL 4.55 -5.2 7.37 -5.8 0 3 2 57.53 Å² 1 105.01 m³·mol^-1 39.5 Å³ 4 1 Yes Yes No No DB03360 157.2 1 3 3 4 1 -0.1 1 517.0 mg/mL -0.49 0.52 3.89 -1.1 -1 3 1 57.61 Å² 1 37.63 m³·mol^-1 15.47 Å³ 1 1 Yes No No No DB01864 539.2 7 11 14 18 3 -3.3 8 -2.9 1.04 -0.37 -4 13 8 277.74 Å² 8 105.23 m³·mol^-1 42.12 Å³ 3 0 No No No Yes DB13599 460.1 6 6 11 8 2 0.2 7 0.167 mg/mL -0.24 -3.4 3.16 4.51 -2 8 6 139.12 Å² 7 82.51 m³·mol^-1 37.89 Å³ 2 1 No Yes No No DB13950 426.5 0 1 4 5 6 4.3 4 0.00444 mg/mL 4.47 -5 6.35 0 4 0 43.7 Å² 4 125.47 m³·mol^-1 46.41 Å³ 6 1 Yes Yes No No DB03879 178.2 3 3 4 5 1 -1.5 1 812.0 mg/mL -1.2 0.66 12.23 -3.6 0 5 3 79.15 Å² 1 39.13 m³·mol^-1 17.26 Å³ 1 1 Yes No No No DB01794 990.8 8 8 2 22 9 0.2 0 15.2 mg/mL -1 -1.8 3.94 1.25 -2 16 8 318.72 Å² 0 189.66 m³·mol^-1 71.12 Å³ 9 0 No No No No DB03709 163.2 3 4 9 5 0 -3.7 6 182.0 mg/mL -4.4 0.05 1.52 9.15 0 5 3 81 Å² 6 38.66 m³·mol^-1 16.3 Å³ 0 1 Yes No No No DB00873 394.9 2 4 5 5 4 2.7 3 0.0336 mg/mL 2.52 -4.1 12.01 -2.9 0 4 2 83.83 Å² 3 102.65 m³·mol^-1 41.29 Å³ 4 1 Yes Yes No No DB04024 353.3 6 7 9 12 3 -3.4 5 -3.8 12.17 7.85 1 10 6 194.66 Å² 5 83.69 m³·mol^-1 33.54 Å³ 3 1 No No No No DB03706 502.5 6 9 20 14 1 -3.2 15 -4 1.8 9.31 -1 11 6 231.42 Å² 16 116.83 m³·mol^-1 48.93 Å³ 1 0 No No No No DB07142 386.5 2 2 4 5 3 4.8 5 0.00213 mg/mL 5.17 -5.3 17.61 7.29 1 5 2 87.05 Å² 5 118.57 m³·mol^-1 45.18 Å³ 3 1 No Yes No No DB13773 280.3 2 4 4 7 2 0.3 4 0.325 mg/mL 0.47 -2.9 6.84 2.02 -1 6 2 107.2 Å² 3 72.39 m³·mol^-1 26.19 Å³ 2 1 Yes Yes No No DB08847 131.1 3 3 3 4 1 -3.3 1 492.0 mg/mL -3.7 0.57 1.64 10.62 0 4 3 69.56 Å² 1 29.38 m³·mol^-1 12.29 Å³ 1 1 Yes No No No DB03765 323.2 5 7 8 11 2 -2.1 4 17.4 mg/mL -2.9 -1.3 0.65 4.18 -2 9 5 175.14 Å² 4 65.42 m³·mol^-1 27.07 Å³ 2 1 Yes No No No DB04768 419.3 4 7 11 11 2 -1.3 8 0.611 mg/mL -6.7 -2.9 1.78 5.54 -1 8 4 168.97 Å² 8 99.13 m³·mol^-1 37.42 Å³ 2 1 Yes No No No DB03137 369.4 1 3 8 7 3 2.9 8 0.0274 mg/mL 2.92 -4.1 17.67 0.97 0 6 1 88.08 Å² 7 101.38 m³·mol^-1 38.33 Å³ 3 1 Yes Yes No Yes DB03413 388.2 4 8 10 13 2 -1.8 6 8.03 mg/mL -2.1 -1.7 1.77 -3.2 -2 9 5 192.16 Å² 6 72.8 m³·mol^-1 29.83 Å³ 2 1 Yes No No No DB01524 290.4 2 2 2 2 4 3.3 0 0.055 mg/mL 2.8 -3.7 18.2 -0.77 0 2 2 40.46 Å² 0 85.48 m³·mol^-1 34.68 Å³ 4 1 Yes Yes No No DB01738 141.1 3 3 5 5 0 -4.7 3 25.8 mg/mL -2.5 -0.74 1.54 10.02 -1 4 3 92.78 Å² 3 27.08 m³·mol^-1 11.12 Å³ 0 1 Yes No No No DB03595 336.3 2 2 4 6 3 2.9 3 0.0176 mg/mL 2.92 -4.4 8.77 10.59 1 4 3 112.58 Å² 4 108.14 m³·mol^-1 30.72 Å³ 3 1 Yes Yes No No DB07175 354.4 2 4 5 6 3 3.0 5 0.00762 mg/mL 3 -4.7 10.21 4.02 0 5 2 83.98 Å² 4 98.01 m³·mol^-1 37.75 Å³ 3 1 Yes Yes No No DB04436 199.2 2 3 3 4 1 -0.7 3 2.19 mg/mL -1.3 -2 1.57 9.48 0 4 3 83.55 Å² 3 47.31 m³·mol^-1 18.31 Å³ 1 1 Yes No No No DB08349 449.5 2 3 6 7 5 5.0 5 0.0128 mg/mL 2.66 -4.5 13.38 -0.55 0 4 2 79.26 Å² 5 122.55 m³·mol^-1 45.75 Å³ 5 1 Yes Yes No No DB08291 195.2 2 2 4 5 1 1.7 4 0.678 mg/mL 1.3 -2.5 13.35 9.82 1 4 2 83.87 Å² 5 56.39 m³·mol^-1 20.28 Å³ 1 1 Yes Yes No No DB04411 293.1 4 3 8 5 1 0.4 5 4.97 mg/mL 0.11 -1.8 8.23 3.95 0 4 4 95.58 Å² 5 70.58 m³·mol^-1 27.08 Å³ 1 1 Yes Yes No No DB04406 217.1 3 6 6 6 1 -1.3 3 11.9 mg/mL -2.3 -1.3 0.8 5.33 -2 6 3 107.72 Å² 3 46.64 m³·mol^-1 17.66 Å³ 1 1 Yes No No No DB03515 266.3 1 2 1 2 4 3.4 0 0.0052 mg/mL 4.3 -4.7 9.78 -5.5 0 2 1 37.3 Å² 0 79.04 m³·mol^-1 30.1 Å³ 4 1 Yes Yes Yes No DB08159 333.3 1 4 5 5 4 3.7 4 0.0192 mg/mL 2.12 -4.2 3.73 -5.2 -1 4 1 74.68 Å² 4 93.31 m³·mol^-1 34.84 Å³ 4 1 Yes Yes No No DB08306 328.3 2 6 5 8 2 1.8 4 0.00698 mg/mL 1.97 -4.7 3.06 -1 6 2 126.61 Å² 4 73.36 m³·mol^-1 29 Å³ 2 1 Yes Yes No No DB08297 285.3 3 5 5 8 2 0.0 2 15.7 mg/mL 0.39 -1.3 12.21 -3.6 0 7 3 124.97 Å² 3 65.96 m³·mol^-1 26.07 Å³ 2 1 Yes Yes No No DB02831 97.0 3 4 3 4 0 -2.0 0 -1 1.8 -2 4 2 80.59 Å² 0 13.53 m³·mol^-1 5.53 Å³ 0 1 Yes No No No DB02029 344.2 2 1 4 3 2 3.3 2 0.0214 mg/mL 3.83 -4.2 13.51 -2.4 0 1 2 41.13 Å² 2 78.87 m³·mol^-1 30.63 Å³ 2 1 Yes Yes No No DB02144 836.1 6 9 45 13 1 10.3 39 0.000801 mg/mL 9.52 -6 1.83 -3.6 -1 9 5 212.34 Å² 39 219.76 m³·mol^-1 98.14 Å³ 1 0 No No No No DB08046 338.8 3 4 3 6 3 0.8 2 0.0528 mg/mL 1.6 -3.8 8.76 -2.6 0 4 3 109.49 Å² 2 81.3 m³·mol^-1 30.88 Å³ 3 1 Yes Yes No No DB00866 249.3 2 1 9 3 1 2.7 8 0.188 mg/mL 2.69 -3.1 14.09 9.67 1 3 2 41.49 Å² 8 74.66 m³·mol^-1 29.38 Å³ 1 1 Yes Yes No No DB07617 188.2 1 1 3 3 2 0.9 3 0.331 mg/mL 0.94 -2.8 8.61 1 2 1 38.06 Å² 3 54.55 m³·mol^-1 21.03 Å³ 2 1 Yes Yes Yes No DB07279 355.5 1 2 9 5 2 3.9 8 0.0664 mg/mL 3.23 -3.7 8.79 1 4 1 54.46 Å² 8 106.89 m³·mol^-1 40.8 Å³ 2 1 Yes Yes No No DB08255 247.3 3 3 6 5 2 -0.3 3 6.23 mg/mL -0.22 -1.6 12.81 2.38 0 5 3 82.28 Å² 3 59.53 m³·mol^-1 25.24 Å³ 2 1 Yes Yes No No DB03574 720.7 13 13 20 22 1 -3.1 13 1.66 mg/mL -7.7 -2.7 7.93 -5.7 0 13 13 367.66 Å² 13 205.52 m³·mol^-1 72.82 Å³ 1 0 No No No No DB08174 441.9 2 3 7 6 4 5.3 5 0.000969 mg/mL 3.5 -5.7 13.7 -0.072 0 3 2 78.51 Å² 5 117.1 m³·mol^-1 45.85 Å³ 4 1 Yes Yes No No DB03469 712.5 5 10 15 14 8 1.4 10 0.0492 mg/mL -0.36 -4.2 3.32 2.46 -3 12 4 203.75 Å² 10 190.3 m³·mol^-1 73.1 Å³ 8 0 No No No Yes DB04706 402.7 2 2 7 2 4 7.4 5 0.000476 mg/mL 5.96 -5.9 18.2 -0.83 0 2 2 40.46 Å² 5 122.06 m³·mol^-1 51.12 Å³ 4 1 No No No No DB04496 231.1 6 7 11 9 0 -3.9 5 11.4 mg/mL -3.1 -1.3 1.47 -3.6 -2 7 6 156.55 Å² 5 40.81 m³·mol^-1 17.25 Å³ 0 1 No No No No DB03035 285.2 2 6 2 7 3 2.5 0 0.19 mg/mL 3.55 -3.2 7.11 -5.2 0 6 2 120.42 Å² 1 72.44 m³·mol^-1 25.51 Å³ 3 1 Yes Yes No No DB04782 165.1 0 2 1 4 2 1.2 1 0.885 mg/mL 1.68 -2.3 -4.2 0 3 0 58.35 Å² 2 42.65 m³·mol^-1 15.37 Å³ 2 1 Yes No No No DB03874 413.7 0 0 16 1 0 10.0 16 0.000891 mg/mL 8.92 -5.7 9.86 1 1 0 3.24 Å² 16 143.67 m³·mol^-1 56.36 Å³ 0 0 No No No No DB07002 336.4 1 3 5 6 3 2.5 5 0.0646 mg/mL 1.63 -3.7 7.97 1 5 1 78.25 Å² 4 96.99 m³·mol^-1 36.69 Å³ 3 1 Yes Yes No No DB01846 783.5 10 15 28 24 3 -6.3 19 -6.3 0.83 4.89 -4 17 10 366.79 Å² 19 164.52 m³·mol^-1 67.91 Å³ 3 0 No No No Yes DB04124 811.0 7 9 24 14 3 5.2 12 0.00698 mg/mL 3.5 -5.1 9.49 -2 0 12 7 215.55 Å² 17 227.78 m³·mol^-1 88.5 Å³ 3 0 No No No Yes DB11449 246.3 1 3 7 4 1 2.5 6 0.0232 mg/mL 3.08 -4 3.08 -7 -1 3 1 63.6 Å² 5 66.5 m³·mol^-1 25.39 Å³ 1 1 Yes Yes No No DB02396 59.1 1 0 1 1 0 0.1 1 418.0 mg/mL 0.16 0.85 10.54 1 1 1 12.03 Å² 1 19.44 m³·mol^-1 7.72 Å³ 0 1 Yes No Yes No DB02905 348.2 4 8 8 12 3 -2.5 4 -2.3 1.24 -0.24 -2 9 5 175.73 Å² 4 73.75 m³·mol^-1 28.79 Å³ 3 1 Yes No No No DB07973 405.5 1 1 7 5 4 4.5 6 0.00417 mg/mL 3.66 -5 15.96 9.15 1 3 1 46.5 Å² 6 121.59 m³·mol^-1 46.61 Å³ 4 1 Yes Yes No Yes DB08136 262.2 2 3 5 6 2 1.2 3 0.118 mg/mL 1.14 -3.4 9.95 -0.81 0 3 3 86.88 Å² 3 69.99 m³·mol^-1 24.79 Å³ 2 1 Yes Yes No No DB08029 350.4 3 5 10 7 2 0.8 7 0.0727 mg/mL 0.65 -3.7 8.74 -2.6 0 5 3 106.94 Å² 6 89.11 m³·mol^-1 34.96 Å³ 2 1 Yes Yes No No DB07135 430.5 1 4 7 8 4 1.2 5 0.152 mg/mL 0.81 -3.4 18.94 7.39 1 5 1 96.83 Å² 5 125.95 m³·mol^-1 45.57 Å³ 4 1 Yes Yes No No DB11272 311.5 1 2 15 4 0 5.2 14 0.00165 mg/mL 4.59 -5.3 12.94 -1.3 0 2 1 55.4 Å² 14 89.86 m³·mol^-1 37.78 Å³ 0 1 Yes Yes No No DB13422 600.5 1 9 15 14 5 1.2 14 0.0593 mg/mL 2.35 -4 10.22 3.84 0 10 1 186.22 Å² 14 147.02 m³·mol^-1 58.8 Å³ 5 0 No No No Yes DB13966 270.5 0 1 14 2 0 7.1 14 0.00011 mg/mL 6.29 -6.4 -7 0 1 0 26.3 Å² 14 81.82 m³·mol^-1 36.05 Å³ 0 0 No No No No DB08512 356.4 2 3 3 7 5 4.5 3 0.0119 mg/mL 2.65 -4.5 11.13 4.84 0 5 4 108.19 Å² 3 105.83 m³·mol^-1 38.81 Å³ 5 1 Yes Yes No No DB11496 167.3 0 0 0 1 2 3.6 0 0.118 mg/mL 2.88 -3.2 10.9 -2.2 0 1 1 12.03 Å² 0 50.7 m³·mol^-1 16.89 Å³ 2 1 Yes No Yes No DB13937 342.7 0 1 2 3 3 5.8 3 0.0068 mg/mL 4.26 -4.7 13.19 -2.5 0 1 1 34.03 Å² 3 86.14 m³·mol^-1 31.66 Å³ 3 1 Yes Yes Yes No DB13488 289.5 0 0 7 2 2 4.6 7 0.000361 mg/mL 4.38 -5.9 9.46 1 2 0 12.47 Å² 7 90.77 m³·mol^-1 35.88 Å³ 2 1 Yes Yes Yes No DB01458 255.4 1 0 7 3 1 2.5 7 0.101 mg/mL 2.48 -3.4 9.69 1 3 1 44.48 Å² 7 74.29 m³·mol^-1 29.58 Å³ 1 1 Yes Yes No No DB08202 329.4 3 2 5 7 2 0.1 3 0.282 mg/mL 0.09 -3.1 9.24 7.19 1 4 3 90.7 Å² 3 88.89 m³·mol^-1 33.89 Å³ 2 1 Yes Yes No No DB03219 769.8 5 8 13 15 7 2.5 8 0.292 mg/mL 4.05 -3.4 8.82 8.17 1 15 5 210.98 Å² 8 194.22 m³·mol^-1 81.42 Å³ 7 0 No No No Yes DB01782 220.2 0 2 0 3 4 2.7 0 0.186 mg/mL 2.82 -3.1 10.02 0.96 0 2 1 45.75 Å² 0 65.35 m³·mol^-1 22.72 Å³ 4 1 Yes Yes No No DB13757 369.4 4 4 13 7 2 1.1 11 0.0613 mg/mL 0.91 -3.8 9.58 8.71 1 6 4 114.61 Å² 10 101.03 m³·mol^-1 39.5 Å³ 2 1 Yes Yes No No DB02922 184.0 2 2 2 2 0 1.0 2 0.669 mg/mL 1.26 -2.4 4.99 -7 -1 2 2 40.46 Å² 2 20.3 m³·mol^-1 8.45 Å³ 0 1 Yes No No No DB03452 190.3 2 4 6 4 0 1.0 4 5.95 mg/mL 1.41 -1.5 4.09 -2 4 2 74.6 Å² 4 38.96 m³·mol^-1 18.04 Å³ 0 1 Yes No No No DB08181 256.3 2 3 5 5 2 3.2 3 0.0592 mg/mL 4.25 -3.6 3.36 0.34 -1 5 2 82.25 Å² 3 74.66 m³·mol^-1 26.43 Å³ 2 1 Yes Yes No No DB06920 484.9 2 3 8 8 4 4.0 5 0.00717 mg/mL 3.02 -4.8 11.46 -1.5 0 4 2 90.98 Å² 5 128.79 m³·mol^-1 47.29 Å³ 4 1 Yes No No No DB14479 162.2 1 3 4 4 0 0.3 3 0.626 mg/mL -0.71 -2.8 3.82 -2 -1 3 2 69.23 Å² 6 48.5 m³·mol^-1 15.05 Å³ 0 1 Yes No No No DB03798 307.2 4 6 7 10 2 -1.7 4 10.9 mg/mL -2.6 -1.4 1.26 -0.12 -2 8 4 154.91 Å² 4 63.91 m³·mol^-1 26.2 Å³ 2 1 Yes No No No DB02236 286.2 6 6 10 10 1 -6.8 5 14.6 mg/mL -4.7 -1.3 1.23 8.14 -1 8 6 171.57 Å² 5 55.29 m³·mol^-1 23.69 Å³ 1 1 No No No No DB03401 420.1 9 12 15 15 1 -6.9 6 14.8 mg/mL -4.2 -1.4 0.54 -3.7 -6 12 9 260.97 Å² 6 68.39 m³·mol^-1 29.64 Å³ 1 0 No No No No DB07510 254.2 2 4 6 4 1 1.8 1 0.0155 mg/mL 1.64 -4.2 3.04 -7.2 -1 4 2 74.6 Å² 4 61.05 m³·mol^-1 21.4 Å³ 1 1 Yes Yes No No DB04556 165.2 1 1 3 2 1 1.8 2 37.9 mg/mL 1.72 -0.64 9.5 8.54 1 2 1 23.47 Å² 2 51 m³·mol^-1 18.84 Å³ 1 1 Yes Yes Yes No DB01756 216.1 5 7 10 8 0 -3.2 5 19.6 mg/mL -2.3 -1 1.47 -3.6 -3 7 5 144.52 Å² 5 37.22 m³·mol^-1 16.15 Å³ 0 1 Yes No No No DB07657 423.5 3 4 23 7 0 4.6 20 0.0023 mg/mL 4.49 -5.3 1.91 0.13 -1 4 3 105.09 Å² 20 111.48 m³·mol^-1 48.87 Å³ 0 1 Yes Yes No No DB03425 160.1 1 4 2 5 0 -0.8 4 267.0 mg/mL -2.7 0.18 2.01 9.53 -1 5 2 103.45 Å² 4 46.7 m³·mol^-1 14.73 Å³ 0 1 Yes No No No DB13220 131.1 1 4 1 5 0 -1.5 3 35.1 mg/mL -3.5 -0.84 1.7 9.61 -1 5 1 106.28 Å² 3 48.21 m³·mol^-1 10.51 Å³ 0 1 Yes No No No DB08057 406.9 2 2 3 6 5 4.9 3 0.00657 mg/mL 3.74 -4.8 14.82 8.96 2 5 2 57.49 Å² 3 118.38 m³·mol^-1 44.48 Å³ 5 1 Yes Yes No No DB02750 335.8 2 2 5 3 0 -2.2 4 20.2 mg/mL -3.4 -1.2 1.76 9.21 0 3 2 63.32 Å² 4 33.22 m³·mol^-1 15.59 Å³ 0 1 Yes No No No DB13357 181.2 2 2 5 4 1 0.3 4 5.83 mg/mL 0.68 -1.5 13.66 -3.4 0 2 2 72.55 Å² 4 46.66 m³·mol^-1 18.35 Å³ 1 1 Yes Yes No No DB13430 381.9 3 4 4 7 2 2.6 4 0.324 mg/mL 1.95 -3.1 9.06 -2.6 0 5 3 118.36 Å² 4 90.59 m³·mol^-1 37.54 Å³ 2 1 Yes Yes No No DB14670 218.8 0 1 10 1 0 5.9 10 0.0003 mg/mL 5.01 -5.9 -9.1 0 1 0 17.07 Å² 10 62.54 m³·mol^-1 26.95 Å³ 0 1 No Yes Yes No DB08588 359.4 1 3 3 6 4 3.5 4 0.0772 mg/mL 2.51 -3.7 8.32 1 5 1 85.72 Å² 3 106.65 m³·mol^-1 38.39 Å³ 4 1 Yes Yes No No DB07663 355.3 3 7 8 8 3 1.6 5 0.0521 mg/mL 1.97 -3.8 2.79 -6 -2 7 3 132.21 Å² 5 88.65 m³·mol^-1 34.32 Å³ 3 1 Yes Yes No No DB04164 315.3 6 7 8 9 2 -3.3 2 85.0 mg/mL -3.2 -0.57 11.2 5.84 0 9 6 156.55 Å² 3 71.45 m³·mol^-1 29.33 Å³ 2 1 No No No No DB06872 294.3 1 3 7 6 2 2.8 6 0.322 mg/mL 0.77 -3 9.47 -2.7 0 4 2 78.87 Å² 6 75.68 m³·mol^-1 29.35 Å³ 2 1 Yes Yes No No DB07708 260.7 2 3 3 4 3 3.4 1 0.222 mg/mL 3.15 -3.1 9.31 0.54 0 3 2 58.28 Å² 1 69.27 m³·mol^-1 25.77 Å³ 3 1 Yes Yes No No DB11379 327.5 0 2 7 5 0 2.2 8 2.79 mg/mL 2.62 -2.1 -7.1 0 2 0 61.83 Å² 8 65.97 m³·mol^-1 27.17 Å³ 0 1 Yes Yes No No DB08542 316.4 2 4 5 4 3 2.5 3 0.0306 mg/mL 4.15 -4 9.44 -6.3 0 4 2 74.6 Å² 3 88.19 m³·mol^-1 34.68 Å³ 3 1 Yes Yes No No DB02668 575.7 4 5 14 8 4 4.4 9 0.00205 mg/mL 4.23 -5.4 9.28 -0.97 0 5 4 118.97 Å² 9 161.34 m³·mol^-1 61.59 Å³ 4 1 No No No Yes DB07860 231.7 1 0 3 1 2 3.3 3 0.0163 mg/mL 3.49 -4.2 9.7 1 1 1 26.02 Å² 3 68.66 m³·mol^-1 25.29 Å³ 2 1 Yes Yes Yes No DB01496 368.3 2 2 3 5 3 3.0 4 0.0206 mg/mL 3.09 -4.2 3.41 -2.8 -1 2 2 71.34 Å² 4 86.77 m³·mol^-1 31.65 Å³ 3 1 Yes Yes No No DB03422 129.1 1 3 2 3 1 0.8 1 3.39 mg/mL 0.68 -1.6 3.18 0.059 -1 3 1 50.19 Å² 1 28.15 m³·mol^-1 11.08 Å³ 1 1 Yes No No No DB07989 203.2 1 3 7 5 0 0.8 5 17.0 mg/mL 0.64 -1.1 7.68 -6 0 3 1 66.84 Å² 5 50.15 m³·mol^-1 21.09 Å³ 0 1 Yes Yes No No DB03533 142.1 4 2 0 6 2 -1.6 0 6.2 mg/mL -1.7 -1.4 11.69 -3.6 0 2 4 82.26 Å² 0 29.44 m³·mol^-1 11.82 Å³ 2 1 Yes No No No DB03801 190.2 4 4 9 6 0 -2.9 6 13.5 mg/mL -2.8 -1.2 2.14 9.53 -1 5 4 112.65 Å² 6 44.11 m³·mol^-1 19.15 Å³ 0 1 Yes No No No DB08107 423.5 3 6 14 8 2 3.3 12 0.00847 mg/mL 3.1 -4.7 2.97 -4.8 -2 7 3 130 Å² 11 105.87 m³·mol^-1 44.1 Å³ 2 1 Yes Yes No No DB04745 145.2 0 1 0 2 2 2.9 0 2.45 mg/mL 1.6 -1.8 13.95 -2.2 0 1 1 29.1 Å² 0 45.28 m³·mol^-1 14.82 Å³ 2 1 Yes No Yes No DB02005 114.1 1 3 3 3 0 0.4 0 19.8 mg/mL 1.21 -0.76 3.22 -9.7 -1 3 1 54.37 Å² 2 28.31 m³·mol^-1 10.5 Å³ 0 1 Yes No No No DB03811 142.2 2 2 4 4 1 -1.2 3 136.0 mg/mL -1.7 -0.11 13.45 9.41 2 2 3 76.55 Å² 3 49.48 m³·mol^-1 15.05 Å³ 1 1 Yes No No No DB03047 709.9 2 4 37 9 0 7.0 36 0.000107 mg/mL 9.53 -6.8 1.87 10 0 5 2 134.38 Å² 36 205.79 m³·mol^-1 84.29 Å³ 0 0 No No No No DB09188 294.4 1 1 5 3 3 3.1 5 0.0214 mg/mL 3.47 -4.1 10.24 1 2 1 32.34 Å² 5 89.12 m³·mol^-1 33.9 Å³ 3 1 Yes Yes Yes No DB02663 181.1 3 4 6 5 0 -4.3 4 46.3 mg/mL -3.8 -0.59 1.86 9.53 -1 5 3 100.62 Å² 4 39.66 m³·mol^-1 16.03 Å³ 0 1 Yes No No No DB03371 297.2 5 6 11 9 1 -4.4 7 182.0 mg/mL -4.3 -0.21 1.69 9.54 0 8 5 159.54 Å² 7 57.84 m³·mol^-1 26.17 Å³ 1 1 Yes No No No DB06969 480.4 2 3 8 7 4 4.6 7 0.00249 mg/mL 4.21 -5.3 13.9 8.03 1 6 2 93.37 Å² 7 125.57 m³·mol^-1 49.78 Å³ 4 1 Yes No No Yes DB07851 326.4 1 0 4 4 3 3.3 4 0.0567 mg/mL 3.1 -3.8 9.64 1 4 1 47.72 Å² 4 98.35 m³·mol^-1 37.38 Å³ 3 1 Yes Yes No No DB07193 395.4 1 3 2 5 4 1.8 2 0.0389 mg/mL 1.86 -4 19.67 8.86 1 4 1 77.98 Å² 2 94.04 m³·mol^-1 37.98 Å³ 4 1 Yes Yes No No DB08055 320.8 1 2 3 4 4 4.9 3 3.4 13.8 6.74 0 3 1 42.22 Å² 3 92.8 m³·mol^-1 33.52 Å³ 4 1 Yes Yes No No DB06942 378.5 2 2 9 6 3 1.9 6 0.0462 mg/mL 1.85 -3.9 15.24 11.48 1 4 3 99.28 Å² 7 119.96 m³·mol^-1 41.3 Å³ 3 1 Yes Yes No Yes DB01752 384.4 5 7 10 11 3 -4.3 7 4.08 mg/mL -4 -2 1.81 9.5 0 10 5 182.63 Å² 7 92.72 m³·mol^-1 38.41 Å³ 3 1 Yes No No Yes DB13428 662.0 2 3 7 5 2 3.7 5 0.00929 mg/mL 4.48 -4.8 2.7 0.93 -1 4 2 83.63 Å² 5 120.28 m³·mol^-1 44.65 Å³ 2 1 No No No No DB03826 142.1 2 2 0 6 1 0.5 0 13.8 mg/mL -2.2 -1 9.42 2.52 0 4 4 110.24 Å² 0 42.53 m³·mol^-1 12.08 Å³ 1 1 Yes No No No DB04032 483.7 2 3 10 6 5 4.8 9 0.00143 mg/mL 4.1 -5.5 9.91 4.63 0 4 2 78.51 Å² 8 136.64 m³·mol^-1 55.06 Å³ 5 1 Yes No No Yes DB09147 173.9 4 6 6 7 0 -3.1 2 -1.4 1.7 -3 6 0 135.61 Å² 6 21.04 m³·mol^-1 9.03 Å³ 0 1 No No No No DB03172 266.3 4 5 5 8 3 -1.3 2 16.6 mg/mL -1.3 -1.2 12.46 6.51 1 7 4 126.65 Å² 2 65.37 m³·mol^-1 25.65 Å³ 3 1 Yes No No No DB02986 338.4 2 4 5 6 2 1.0 5 0.463 mg/mL 1.16 -2.9 7.9 -8.2 0 4 2 106.33 Å² 4 72.2 m³·mol^-1 30.94 Å³ 2 1 Yes Yes No No DB08283 289.4 4 4 13 5 1 2.0 9 9.58 mg/mL 1.04 -1.5 12.9 8.37 1 5 4 84.16 Å² 9 78.75 m³·mol^-1 34.57 Å³ 1 1 Yes Yes No No DB08177 393.9 1 3 6 5 3 3.8 5 0.0126 mg/mL 3.91 -4.5 4.4 -3.2 -1 3 1 70.75 Å² 5 102.1 m³·mol^-1 38.8 Å³ 3 1 Yes Yes No No DB02385 253.2 4 7 6 9 2 -1.9 3 6.26 mg/mL -2.8 -1.6 9.99 0.98 0 8 5 153.95 Å² 3 60.11 m³·mol^-1 23.35 Å³ 2 1 Yes No No No DB07841 450.4 3 5 17 7 0 4.4 14 0.00463 mg/mL 5.28 -5 1.77 -2 5 3 113.29 Å² 14 120.53 m³·mol^-1 47.24 Å³ 0 0 No Yes No No DB03251 387.5 3 3 9 7 3 2.4 9 2.09 12.64 11.09 1 6 3 123.46 Å² 8 104.04 m³·mol^-1 42.44 Å³ 3 1 Yes Yes No Yes DB04502 600.7 2 4 18 8 4 6.7 16 5.7e-05 mg/mL 6.29 -7 13.16 -3.6 0 4 2 110.8 Å² 16 164.97 m³·mol^-1 64.6 Å³ 4 0 No No No Yes DB13714 258.4 1 1 2 1 3 5.6 1 0.00348 mg/mL 5.36 -4.9 10.86 -5.2 0 1 1 20.23 Å² 1 80.51 m³·mol^-1 31.33 Å³ 3 1 No Yes Yes No DB07051 245.3 0 1 4 4 2 3.6 4 0.0355 mg/mL 2.75 -3.9 1.99 0 1 1 45.37 Å² 4 92.15 m³·mol^-1 27.55 Å³ 2 1 Yes Yes No No DB13552 409.4 1 2 7 3 3 4.0 7 0.0178 mg/mL 3.93 -4.4 13.93 8.02 1 3 1 40.54 Å² 7 103.76 m³·mol^-1 40.04 Å³ 3 1 Yes Yes No Yes DB02851 168.3 0 0 0 0 2 2.7 0 0.00847 mg/mL 3.44 -4.3 19.87 0 0 0 0 Å² 0 52.48 m³·mol^-1 19.85 Å³ 2 1 Yes Yes Yes No DB08456 341.5 1 3 5 4 2 1.5 4 0.0624 mg/mL 2.08 -3.7 14.76 0.44 0 4 1 57.61 Å² 4 92.61 m³·mol^-1 36.4 Å³ 2 1 Yes Yes No No DB08928 347.3 3 3 6 4 2 1.4 3 1.11 8.52 -2.8 0 3 3 69.56 Å² 3 73.33 m³·mol^-1 30.92 Å³ 2 1 Yes Yes No No DB13573 238.2 1 5 3 8 2 1.0 2 14.7 mg/mL -1.1 -1.2 3.26 -1 -1 5 1 95.74 Å² 2 55.92 m³·mol^-1 21.81 Å³ 2 1 Yes No No No DB08664 452.5 3 4 11 8 3 3.5 8 0.00464 mg/mL 3.54 -5 5.49 -6.7 -1 4 3 113.96 Å² 8 124.74 m³·mol^-1 48.45 Å³ 3 1 Yes Yes No Yes DB02742 232.2 5 6 5 8 2 -2.7 1 190.0 mg/mL -3.7 -0.09 9.94 -2.8 0 6 5 130.33 Å² 1 47.42 m³·mol^-1 20.32 Å³ 2 1 Yes No No No DB09006 468.6 2 4 12 6 3 7.4 10 0.000227 mg/mL 7.21 -6.3 3.4 -4.6 -2 6 2 93.06 Å² 10 139.87 m³·mol^-1 52.24 Å³ 3 1 No No No Yes DB08307 329.2 1 5 2 6 2 2.8 2 0.00755 mg/mL 2.94 -4.6 4.13 -7.6 -1 5 1 100.19 Å² 3 74.28 m³·mol^-1 26.89 Å³ 2 1 Yes Yes No No DB02138 242.3 0 1 6 3 1 2.0 6 1.48 mg/mL 2.84 -2.2 -8 0 1 0 35.53 Å² 6 65.42 m³·mol^-1 25.78 Å³ 1 1 Yes Yes Yes No DB07257 354.8 2 3 4 5 4 2.6 3 0.0168 mg/mL 2.79 -4.3 8.06 -2.5 0 3 2 71.33 Å² 3 96.81 m³·mol^-1 36.31 Å³ 4 1 Yes Yes No No DB01833 176.2 4 2 6 7 0 -4.0 6 -3.7 2.1 10.34 1 7 5 134.45 Å² 5 61.24 m³·mol^-1 17.02 Å³ 0 1 Yes No No No DB07496 212.2 2 1 4 3 2 2.4 2 0.0912 mg/mL 3.12 -3.4 11.53 -4.5 0 1 2 41.13 Å² 2 66.05 m³·mol^-1 21.91 Å³ 2 1 Yes Yes No No DB08535 380.2 1 3 4 5 4 3.4 4 0.00787 mg/mL 3.52 -4.7 4.82 0 4 1 55.11 Å² 4 108.06 m³·mol^-1 36.65 Å³ 4 1 Yes Yes No No DB08667 218.2 1 0 2 6 2 2.6 2 0.0185 mg/mL 1.71 -4.1 7.28 3.07 0 6 3 96.81 Å² 2 77.53 m³·mol^-1 19.8 Å³ 2 1 Yes Yes No No DB04378 531.7 4 3 16 7 3 5.7 13 0.000377 mg/mL 4.96 -6.2 13.56 3.3 0 5 4 113.68 Å² 13 156.13 m³·mol^-1 59.75 Å³ 3 0 No No No Yes DB02780 135.2 2 2 5 3 0 -3.1 3 13.5 mg/mL -2.7 -1 4.06 10.63 0 3 3 63.32 Å² 3 32.85 m³·mol^-1 13.36 Å³ 0 1 Yes No No No DB02947 269.2 3 5 4 8 3 -0.5 2 9.17 mg/mL -0.57 -1.5 13.89 0.73 0 7 3 119.31 Å² 2 62.55 m³·mol^-1 24.25 Å³ 3 1 Yes No No No DB08044 445.4 1 3 3 6 4 1.4 2 0.0141 mg/mL 1.84 -4.5 9.64 1 4 1 77.04 Å² 3 100.37 m³·mol^-1 38.82 Å³ 4 1 Yes Yes No No DB04727 537.5 3 3 7 8 5 5.4 6 0.0136 mg/mL 5.56 -4.6 10.33 3.29 0 5 3 115.3 Å² 6 139.33 m³·mol^-1 48.89 Å³ 5 0 No No No Yes DB08779 226.3 1 2 4 3 2 2.5 3 0.384 mg/mL 3.23 -2.8 11.02 2.06 0 2 2 48.91 Å² 3 60.31 m³·mol^-1 23.09 Å³ 2 1 Yes Yes No No DB07220 453.6 1 4 6 8 5 2.9 5 0.0987 mg/mL 2.56 -3.7 11.5 5.43 0 5 2 98.4 Å² 5 127.14 m³·mol^-1 47.95 Å³ 5 1 Yes Yes No No DB03572 309.4 2 3 7 5 3 2.0 6 0.025 mg/mL 2.13 -4.1 13.9 3.53 0 3 2 81.14 Å² 6 89 m³·mol^-1 33.45 Å³ 3 1 Yes Yes No Yes DB07650 186.3 0 1 10 2 0 4.6 10 0.00957 mg/mL 3.87 -4.3 -6.8 0 1 0 26.3 Å² 10 54.4 m³·mol^-1 23.84 Å³ 0 1 Yes Yes Yes No DB07449 276.3 3 2 8 6 1 -0.0 7 0.164 mg/mL -0.4 -3.2 14.99 11.9 1 4 3 110.57 Å² 7 76.77 m³·mol^-1 30.22 Å³ 1 1 Yes No No No DB03103 402.2 4 8 10 13 2 -1.4 6 6.94 mg/mL -1.7 -1.8 1.77 -3.2 -2 9 5 192.16 Å² 6 77.16 m³·mol^-1 32.13 Å³ 2 1 Yes No No No DB08579 311.2 1 1 2 3 2 3.6 1 0.206 mg/mL 3.44 -3.2 2.44 0 2 1 46.33 Å² 1 78.34 m³·mol^-1 30.01 Å³ 2 1 Yes Yes No No DB01502 324.5 0 1 9 3 2 4.1 8 0.0276 mg/mL 4.22 -4.1 8.74 1 2 0 23.55 Å² 8 100.47 m³·mol^-1 38.34 Å³ 2 1 Yes Yes Yes No DB03148 425.2 6 10 11 14 3 -4.7 6 3.36 mg/mL -6 -2.1 0.89 4.92 -2 12 6 223.37 Å² 6 87.3 m³·mol^-1 35.56 Å³ 3 0 No No No Yes DB02923 186.2 2 2 3 2 2 2.8 1 0.552 mg/mL 3.01 -2.5 9.15 -6.3 0 2 2 40.46 Å² 1 55.16 m³·mol^-1 19.68 Å³ 2 1 Yes Yes No No DB02736 59.1 1 1 0 2 0 -0.8 0 369.0 mg/mL -1 0.8 16.75 -1.3 0 1 1 43.09 Å² 0 14.47 m³·mol^-1 5.76 Å³ 0 1 Yes No No No DB06831 450.9 0 5 5 8 5 5.0 5 0.00641 mg/mL 3.42 -4.8 9.91 3.88 0 6 1 96.36 Å² 4 121.58 m³·mol^-1 44.03 Å³ 5 1 Yes Yes No No DB08437 471.5 4 6 11 12 4 -0.0 8 1.01 mg/mL -0.3 -2.7 12.35 8.03 1 10 4 160.88 Å² 8 122.96 m³·mol^-1 49.25 Å³ 4 1 Yes Yes No Yes DB01433 353.5 0 1 9 3 2 5.3 9 0.00179 mg/mL 4.88 -5.3 9.87 1 2 0 29.54 Å² 9 117.86 m³·mol^-1 40.82 Å³ 2 1 Yes Yes Yes No DB13764 654.6 10 11 19 17 5 -2.2 9 2.68 mg/mL -1.4 -2.4 7.13 -3.6 0 17 10 274.75 Å² 9 150.92 m³·mol^-1 62.71 Å³ 5 0 No No No Yes DB07099 256.3 2 1 6 4 2 1.6 5 0.0583 mg/mL 1.85 -3.6 13.99 7.98 1 3 2 64.35 Å² 5 75.36 m³·mol^-1 28.4 Å³ 2 1 Yes Yes No No DB08236 384.7 1 2 3 3 3 4.3 2 0.00561 mg/mL 4.25 -4.8 8.11 -6.2 0 2 1 40.54 Å² 2 88.55 m³·mol^-1 32.96 Å³ 3 1 Yes Yes No No DB14497 60.0 0 3 0 3 0 1.4 0 15.7 mg/mL 0.25 -1.1 3.5 -1 3 0 63.19 Å² 0 31.17 m³·mol^-1 3.52 Å³ 0 1 Yes No No No DB07533 363.4 2 3 4 7 3 1.6 4 0.0964 mg/mL 1.32 -3.6 9.94 1.47 0 4 3 112.26 Å² 3 103.15 m³·mol^-1 35.69 Å³ 3 1 Yes Yes No No DB14589 146.2 2 2 8 2 0 1.8 6 18.2 mg/mL 1.51 -0.91 14.27 -2.9 0 2 2 40.46 Å² 6 41.9 m³·mol^-1 18.09 Å³ 0 1 Yes No No No DB02275 261.3 1 3 5 6 2 -0.9 5 0.758 mg/mL -1.3 -2.5 8.2 7.34 1 5 1 92.83 Å² 5 70.84 m³·mol^-1 25.91 Å³ 2 1 Yes No No No DB07572 349.4 2 4 9 7 2 1.8 8 0.0308 mg/mL 1.82 -4.1 10.4 4.88 0 5 2 97.39 Å² 7 91.44 m³·mol^-1 35.31 Å³ 2 1 Yes Yes No No DB01662 180.2 2 3 5 3 1 1.9 3 1.97 mg/mL 2.29 -2 4.28 -6 -1 3 2 57.53 Å² 3 48.52 m³·mol^-1 18.39 Å³ 1 1 Yes Yes No No DB13912 1110.1 6 10 22 25 9 3.0 16 0.0111 mg/mL 4.39 -5 5.21 -4 -2 16 9 347.07 Å² 16 281.22 m³·mol^-1 115.95 Å³ 9 0 No No No Yes DB02502 283.2 3 5 4 10 3 0.4 2 -1.4 10.1 -1.7 0 8 5 155.22 Å² 2 64.56 m³·mol^-1 25.84 Å³ 3 1 Yes No No No DB08596 309.4 1 3 4 7 3 2.3 3 25.5 mg/mL 0.23 -1.1 9.98 8.66 1 5 2 82.11 Å² 3 79.28 m³·mol^-1 32.59 Å³ 3 1 Yes Yes No No DB02710 241.2 5 6 9 7 1 -0.0 4 5.76 mg/mL 0.09 -1.6 2.98 -2 -1 6 5 127.09 Å² 4 56.12 m³·mol^-1 22.06 Å³ 1 1 Yes Yes No No DB07288 337.8 2 2 6 4 3 4.3 5 0.00491 mg/mL 4.3 -4.8 11.88 5.02 0 3 2 54.02 Å² 5 99.05 m³·mol^-1 35.14 Å³ 3 1 Yes Yes No No DB04501 138.2 0 0 0 0 2 4.0 0 0.00437 mg/mL 3.22 -4.5 0 0 0 0 Å² 0 43.8 m³·mol^-1 17.59 Å³ 2 1 Yes No Yes No DB13730 268.2 1 5 4 10 2 0.4 3 0.544 mg/mL -0.58 -2.7 11.84 -2.2 0 6 1 129.49 Å² 4 58.11 m³·mol^-1 23.68 Å³ 2 1 Yes No No No DB03074 175.1 1 3 0 6 2 0.7 1 5.91 mg/mL -1.4 -1.5 0.89 20.93 0 5 4 108.05 Å² 0 56.5 m³·mol^-1 15.88 Å³ 2 1 Yes No No No DB03466 388.5 2 3 5 3 4 6.6 3 0.000149 mg/mL 6.26 -6.4 3.99 -3.4 -1 3 2 57.53 Å² 3 116.39 m³·mol^-1 44.42 Å³ 4 1 No No No No DB07321 480.3 1 4 6 8 4 4.7 6 0.0237 mg/mL 4.41 -4.3 6.58 2.29 -1 6 1 103.55 Å² 5 114.86 m³·mol^-1 44.89 Å³ 4 1 Yes No No No DB02054 137.1 2 2 2 3 1 0.7 1 6.36 mg/mL 0.63 -1.3 4.81 3.27 -1 3 2 63.32 Å² 1 38.01 m³·mol^-1 13.41 Å³ 1 1 Yes No No No DB01567 302.7 0 1 1 3 3 3.3 1 0.0144 mg/mL 3.22 -4.3 1.89 0 2 0 32.67 Å² 1 80.03 m³·mol^-1 29.45 Å³ 3 1 Yes Yes Yes No DB03804 389.2 2 4 5 7 3 3.3 3 0.14 mg/mL 1 -3.4 9.29 -3 0 5 3 99.1 Å² 3 79.18 m³·mol^-1 33.17 Å³ 3 1 Yes Yes No No DB09309 786.0 4 7 16 15 3 2.3 12 0.131 mg/mL 2.78 -3.8 12.68 7.9 1 13 4 199.98 Å² 12 201.88 m³·mol^-1 83.98 Å³ 3 0 No No No Yes DB00332 332.5 1 2 7 4 3 3.0 6 0.00122 mg/mL -1.8 -5.5 15.15 -2.7 1 2 1 46.53 Å² 6 105.9 m³·mol^-1 37.57 Å³ 3 1 Yes No No Yes DB02535 331.4 3 3 11 8 1 -1.4 10 1.15 mg/mL -1.6 -2.5 10.07 9.33 1 6 3 133.74 Å² 10 82.23 m³·mol^-1 35.17 Å³ 1 1 Yes No No No DB08028 279.8 1 0 5 3 2 3.8 4 0.0163 mg/mL 3.7 -4.2 19.16 4.16 0 3 1 36.75 Å² 4 89.18 m³·mol^-1 30.16 Å³ 2 1 Yes Yes Yes No DB04808 322.4 8 4 7 10 2 -5.3 3 101.0 mg/mL -5.3 -0.5 12.66 9.67 4 10 8 203.46 Å² 3 73.72 m³·mol^-1 32.19 Å³ 2 0 No No No No DB03023 302.8 1 2 2 5 3 3.7 2 0.0203 mg/mL 3.32 -4.2 19.69 6.57 0 3 2 70.87 Å² 2 107.19 m³·mol^-1 32.15 Å³ 3 1 Yes Yes No No DB04100 452.5 0 0 3 5 4 2.7 3 2.03 mg/mL 2.37 -2.4 0 0 38.42 Å² 0 131.6 m³·mol^-1 28.37 Å³ 4 1 No No Yes No DB02649 103.1 2 3 3 4 0 -1.1 2 229.0 mg/mL -1.1 0.35 3.66 -5.9 -1 3 2 80.39 Å² 2 20.81 m³·mol^-1 8.56 Å³ 0 1 Yes No No No DB06901 168.2 1 2 5 2 1 1.2 4 4.22 mg/mL 1.29 -1.6 14.82 -2.8 0 2 1 37.3 Å² 4 48.31 m³·mol^-1 19.16 Å³ 1 1 Yes Yes Yes No DB13391 150.2 0 1 0 1 2 1.6 0 3.84 mg/mL 2.24 -1.6 19.84 -4.7 0 1 0 17.07 Å² 0 45.37 m³·mol^-1 17.37 Å³ 2 1 Yes No Yes No DB04544 264.2 6 6 8 9 1 -3.3 3 138.0 mg/mL -4 -0.28 10.98 -2.4 0 7 6 162.34 Å² 3 55.19 m³·mol^-1 23.94 Å³ 1 1 No No No No DB01525 185.2 2 3 1 4 2 -0.6 1 1050.0 mg/mL -3.1 0.75 3.48 9.69 0 4 2 60.77 Å² 1 46.57 m³·mol^-1 18.7 Å³ 2 1 Yes No No No DB02062 418.4 4 5 12 7 2 -0.9 9 0.00835 mg/mL 0.46 -4.7 -0.036 9.56 -1 6 4 129.72 Å² 9 110.95 m³·mol^-1 42.61 Å³ 2 1 Yes Yes No No DB07221 419.4 4 6 19 6 0 2.0 15 0.114 mg/mL 2.77 -3.6 1.15 -1 6 4 115.06 Å² 15 104.31 m³·mol^-1 43.69 Å³ 0 1 Yes Yes No No DB02185 211.2 2 3 3 6 2 -0.0 1 24.6 mg/mL -0.055 -0.93 7.85 -4.6 0 5 2 79.23 Å² 1 48.47 m³·mol^-1 19.33 Å³ 2 1 Yes Yes No No DB04009 644.5 0 2 10 8 8 8.0 10 0.235 mg/mL 8.23 -3.4 -6.7 0 2 0 72.32 Å² 10 179.31 m³·mol^-1 74.18 Å³ 8 0 No No No Yes DB14705 600.0 5 5 38 6 0 12.5 33 0.000253 mg/mL 10.01 -6.4 12.7 -2.8 0 5 5 110.02 Å² 33 176.87 m³·mol^-1 80.27 Å³ 0 0 No No No No DB06917 201.2 0 2 2 2 2 2.2 2 0.547 mg/mL 2.36 -2.6 3.18 0 2 0 29.96 Å² 2 54.69 m³·mol^-1 19.56 Å³ 2 1 Yes Yes Yes No DB01855 174.2 3 3 4 5 1 -2.2 2 170.0 mg/mL -2.8 -0.01 3.11 7.43 0 5 3 72.8 Å² 2 41.87 m³·mol^-1 17.51 Å³ 1 1 Yes No No No DB02534 134.2 1 1 3 1 1 2.6 2 3.06 mg/mL 2.77 -1.6 9.33 -6 0 1 1 20.23 Å² 2 42.33 m³·mol^-1 14.83 Å³ 1 1 Yes No Yes No DB04533 123.2 2 1 1 2 1 1.2 0 38.4 mg/mL 1.35 -0.51 10.69 4.74 0 2 2 46.25 Å² 0 37.78 m³·mol^-1 13.29 Å³ 1 1 Yes No No No DB07535 254.3 1 2 3 5 3 2.9 3 0.129 mg/mL 1.62 -3.3 11.45 4.42 0 3 3 83.27 Å² 3 74.27 m³·mol^-1 27.37 Å³ 3 1 Yes Yes No No DB08111 302.3 1 4 4 5 4 3.0 3 0.0383 mg/mL 3.38 -3.9 9.85 1.82 0 4 1 63.31 Å² 3 99.9 m³·mol^-1 31.87 Å³ 4 1 Yes Yes No No DB08099 417.5 2 2 7 6 4 4.2 7 0.0189 mg/mL 4.53 -4.3 17.24 7.77 1 6 2 90.29 Å² 7 129.27 m³·mol^-1 47.98 Å³ 4 1 Yes Yes No Yes DB02485 614.5 10 13 20 20 3 -5.2 11 36.3 mg/mL -5.9 -1.2 1.48 -0.77 -2 16 10 320.69 Å² 11 125.42 m³·mol^-1 54.33 Å³ 3 0 No No No Yes DB06971 311.3 2 3 8 6 2 2.0 6 0.0193 mg/mL 2.23 -4.2 10.06 -4.8 0 4 2 85.59 Å² 5 86.11 m³·mol^-1 33.49 Å³ 2 1 Yes Yes No No DB02222 300.2 4 6 7 10 2 -2.1 5 2.72 mg/mL -3.6 -2.1 1.36 6.01 -1 9 2 168.06 Å² 5 69.94 m³·mol^-1 26.83 Å³ 2 1 Yes No No No DB08218 373.4 0 4 4 9 4 2.6 5 0.0619 mg/mL 2.76 -3.8 13.51 2.25 0 7 0 113.61 Å² 5 118.1 m³·mol^-1 37.56 Å³ 4 1 Yes Yes No No DB01634 304.3 5 5 8 8 2 -1.9 5 1.12 mg/mL -5 -2.4 1.63 9.65 1 8 5 137.57 Å² 6 92.82 m³·mol^-1 29.88 Å³ 2 1 Yes No No No DB07966 381.4 2 4 6 7 5 4.1 7 0.0211 mg/mL 4.8 -4.3 12 4.32 0 6 3 102.31 Å² 6 112.66 m³·mol^-1 42.16 Å³ 5 1 Yes Yes No Yes DB14218 546.9 3 5 9 9 4 2.1 9 0.00348 mg/mL 2.76 -5.2 1.69 9.42 0 8 3 142.17 Å² 9 135.46 m³·mol^-1 52.46 Å³ 4 1 No No No Yes DB03677 282.5 2 1 12 3 1 5.6 10 0.00489 mg/mL 4.87 -4.8 15.55 -0.62 0 1 2 41.13 Å² 10 85.43 m³·mol^-1 37.02 Å³ 1 1 Yes Yes No No DB08275 363.5 3 4 17 5 1 5.9 14 0.00427 mg/mL 5.29 -4.9 3.85 -0.78 -1 4 3 86.63 Å² 14 102.58 m³·mol^-1 42.36 Å³ 1 0 No Yes No No DB14064 334.5 0 1 9 2 2 5.4 10 0.00416 mg/mL 5.67 -4.9 9.76 1 2 0 27.03 Å² 9 106.8 m³·mol^-1 40.65 Å³ 2 1 No No Yes No DB04736 921.9 13 15 36 27 3 -7.6 24 4.18 mg/mL -8.8 -2.3 1.92 9.52 -2 21 13 419.36 Å² 24 205.48 m³·mol^-1 87.72 Å³ 3 0 No No No Yes DB03163 198.3 1 4 6 4 0 -0.4 5 23.9 mg/mL -0.52 -0.92 -1 -7.5 -1 4 1 71.44 Å² 5 43.56 m³·mol^-1 18.73 Å³ 0 1 Yes No No No DB03060 337.4 2 3 4 7 3 2.6 4 0.0273 mg/mL 2.69 -4.1 16.06 3.89 0 7 2 109.17 Å² 4 101.3 m³·mol^-1 35.55 Å³ 3 1 Yes Yes No No DB06844 449.5 2 5 6 8 5 3.8 6 0.0316 mg/mL 1.85 -4.2 6.23 2.55 -1 7 2 113.41 Å² 5 119.4 m³·mol^-1 44.38 Å³ 5 1 Yes Yes No No DB13789 148.1 2 6 3 6 0 -0.1 3 90.8 mg/mL -1.8 -0.41 2.72 -4.3 -2 6 2 120.72 Å² 3 47.89 m³·mol^-1 10.83 Å³ 0 1 Yes No No No DB03192 937.8 10 16 37 25 3 -2.9 28 3.25 mg/mL -3.5 -2.5 0.83 4.89 -4 18 10 383.86 Å² 28 210.56 m³·mol^-1 89.67 Å³ 3 0 No No No Yes DB03582 232.2 4 5 11 7 0 -3.9 8 19.3 mg/mL -4.1 -1.1 3.32 9.9 -1 6 4 129.72 Å² 8 53.55 m³·mol^-1 22.77 Å³ 0 1 Yes No No No DB02964 264.3 5 5 6 8 2 -2.5 1 -2.4 9.21 -3 0 6 6 131.28 Å² 1 56.96 m³·mol^-1 23.3 Å³ 2 1 No No No No DB03301 148.2 1 1 3 1 1 3.0 2 1.35 mg/mL 3.28 -2 9.7 -6 0 1 1 20.23 Å² 2 47.37 m³·mol^-1 16.89 Å³ 1 1 Yes No Yes No DB13275 256.7 0 2 1 2 3 3.7 1 0.00531 mg/mL 3.48 -4.7 4.4 -7.5 -1 2 0 34.14 Å² 1 70.04 m³·mol^-1 25.63 Å³ 3 1 Yes Yes Yes No DB07118 176.2 1 2 1 3 2 0.7 0 1.99 mg/mL 1.78 -2 7.8 -7 0 2 1 46.53 Å² 0 47.81 m³·mol^-1 17.42 Å³ 2 1 Yes Yes No No DB13733 98.1 1 1 3 1 0 0.7 2 0.632 mg/mL 0.93 -2.2 15.82 -2.4 0 1 1 20.23 Å² 1 29.42 m³·mol^-1 11.39 Å³ 0 1 Yes No Yes No DB08041 329.3 3 4 11 6 2 2.4 8 0.178 mg/mL 2.61 -3.3 3.75 -4.1 -1 4 3 95.86 Å² 8 86.76 m³·mol^-1 33.7 Å³ 2 1 Yes Yes No No DB07249 470.9 1 2 8 8 5 5.0 8 0.0199 mg/mL 4.3 -4.4 12.85 9.03 1 8 1 77.97 Å² 8 126.12 m³·mol^-1 50.52 Å³ 5 1 Yes Yes No Yes DB02278 209.2 3 3 0 7 2 0.4 0 0.704 mg/mL -1.6 -2.5 11.19 4.98 0 6 4 108.61 Å² 0 61.38 m³·mol^-1 19.9 Å³ 2 1 Yes No No No DB03868 190.2 4 6 5 6 1 -2.3 1 702.0 mg/mL -2.1 0.57 3.3 -3.3 -1 6 4 115.06 Å² 1 38.7 m³·mol^-1 16.46 Å³ 1 1 Yes No No No DB07813 368.4 3 3 8 7 3 1.2 5 0.0942 mg/mL 0.48 -3.6 12.49 7.84 1 4 3 104.53 Å² 5 103.01 m³·mol^-1 39.47 Å³ 3 1 Yes Yes No No DB01816 189.2 4 4 4 5 2 -2.2 0 1110.0 mg/mL -2.6 0.77 12.89 8.96 1 5 4 84.16 Å² 0 44.44 m³·mol^-1 18.72 Å³ 2 1 Yes No No No DB02658 348.2 3 7 6 11 2 0.4 3 1.48 mg/mL 0.17 -2.4 12.53 -3 0 9 3 170.79 Å² 5 73.14 m³·mol^-1 28.94 Å³ 2 1 Yes Yes No No DB09011 197.7 1 1 5 2 1 1.5 4 0.436 mg/mL 1.69 -2.7 14.13 -1.7 0 1 1 29.1 Å² 4 53.43 m³·mol^-1 20.61 Å³ 1 1 Yes Yes Yes No DB13326 224.3 2 0 0 3 3 2.3 0 0.00207 mg/mL -2.8 -5.1 2.35 1 2 2 55.92 Å² 0 72.11 m³·mol^-1 25.45 Å³ 3 1 Yes No No No DB03186 797.3 8 16 21 27 5 -5.4 14 5.12 mg/mL -6 -2.2 0.68 4 -6 19 9 393.53 Å² 14 153.96 m³·mol^-1 62.79 Å³ 5 0 No No No Yes DB13513 344.8 1 1 1 1 1 4.0 0 0.0149 mg/mL 4.49 -4.4 6.51 -7.7 -1 1 1 20.23 Å² 0 55.95 m³·mol^-1 21.83 Å³ 1 1 Yes No Yes No DB08618 339.3 1 3 6 6 3 -1.0 5 9.49 mg/mL -0.33 -1.6 2.12 8.77 0 4 1 76.07 Å² 5 84.81 m³·mol^-1 33.8 Å³ 3 1 Yes Yes No No DB03504 405.9 1 3 8 8 3 3.3 8 0.0283 mg/mL 3.1 -4.2 18.59 5.06 0 7 1 97.31 Å² 8 108.73 m³·mol^-1 42.5 Å³ 3 1 Yes Yes No Yes DB07276 341.4 1 3 8 7 2 2.2 8 0.0265 mg/mL 2.27 -4.1 13.95 -3.1 0 6 1 93.47 Å² 7 92.29 m³·mol^-1 35.5 Å³ 2 1 Yes Yes No No DB04517 420.4 4 8 16 10 2 0.3 12 0.114 mg/mL 1.32 -3.6 3.68 -4 8 6 180.78 Å² 12 104.91 m³·mol^-1 42.1 Å³ 2 0 No Yes No No DB01488 188.3 0 0 3 2 2 2.3 3 1.69 mg/mL 2.3 -2 17.16 9.55 1 1 1 19.03 Å² 3 60.44 m³·mol^-1 22.32 Å³ 2 1 Yes Yes Yes No DB02332 786.6 8 16 20 24 6 -2.9 13 2.34 mg/mL -4.8 -2.6 1.85 4.89 -3 18 9 358.04 Å² 13 187.66 m³·mol^-1 71.57 Å³ 6 0 No No No Yes DB13666 318.5 1 1 6 3 3 2.3 5 0.00124 mg/mL -1.6 -5.6 12.82 -3.8 1 2 1 29.46 Å² 5 102.01 m³·mol^-1 35.08 Å³ 3 1 Yes No Yes No DB13333 324.3 0 2 6 5 3 2.6 6 0.00781 mg/mL 2.79 -4.6 15.8 -4.8 0 4 0 61.83 Å² 6 89.04 m³·mol^-1 34.27 Å³ 3 1 Yes Yes No Yes DB07628 327.4 0 2 2 4 4 4.3 2 0.0528 mg/mL 3.86 -3.8 -2.5 0 2 0 37.6 Å² 2 89.71 m³·mol^-1 33.64 Å³ 4 1 Yes Yes Yes No DB03326 556.4 5 9 11 18 5 -1.5 8 -2.6 1.75 4.3 -1 14 6 258.67 Å² 8 122.8 m³·mol^-1 50.01 Å³ 5 0 No No No Yes DB06937 243.2 3 4 4 5 3 2.3 1 0.856 mg/mL 2.48 -2.4 8.2 -0.92 0 4 3 86.72 Å² 1 64.53 m³·mol^-1 23.67 Å³ 3 1 Yes Yes No No DB03170 687.6 8 12 24 20 3 -4.6 16 2.56 mg/mL -5.9 -2.4 1.86 5 -2 14 9 300.03 Å² 16 151.87 m³·mol^-1 63.49 Å³ 3 0 No No No Yes DB06946 200.2 3 4 6 4 1 0.1 3 7.39 mg/mL 0.41 -1.4 3.27 -3.6 -1 4 3 77.76 Å² 3 44.88 m³·mol^-1 17.61 Å³ 1 1 Yes Yes No No DB01996 93.1 0 1 0 1 1 1.2 0 197.0 mg/mL 1.27 0.33 5.63 0 1 0 12.89 Å² 0 28.94 m³·mol^-1 10.31 Å³ 1 1 Yes No Yes No DB02019 284.3 3 5 5 5 3 2.6 2 0.0948 mg/mL 3.88 -3.5 3.41 -4.4 -1 5 3 94.83 Å² 2 75.58 m³·mol^-1 28.29 Å³ 3 1 Yes Yes No No DB07855 301.3 1 3 3 5 4 2.3 3 0.0388 mg/mL 2.43 -3.9 10.25 8.94 1 4 2 80.48 Å² 3 89.11 m³·mol^-1 32.64 Å³ 4 1 Yes Yes No No DB02927 312.3 5 6 14 9 0 -3.3 10 1.12 mg/mL -1 -2.4 1.09 9.42 -2 7 5 159.18 Å² 10 68.76 m³·mol^-1 29.18 Å³ 0 1 Yes No No No DB04530 197.3 3 3 8 4 0 -3.3 6 36.0 mg/mL -3.2 -0.74 2.04 9.04 0 4 3 83.55 Å² 6 47.38 m³·mol^-1 19.35 Å³ 0 1 Yes No No No DB07807 265.3 3 3 8 4 2 1.2 5 10.3 mg/mL 0.58 -1.4 13.51 8.69 1 4 3 63.93 Å² 5 74.76 m³·mol^-1 30.05 Å³ 2 1 Yes Yes No No DB03813 271.4 1 2 12 3 0 3.9 10 0.00717 mg/mL 3.48 -4.6 15.73 -0.96 0 2 1 46.17 Å² 11 79.23 m³·mol^-1 33.14 Å³ 0 1 Yes Yes No No DB02409 139.2 1 0 0 1 2 1.7 0 4.38 mg/mL 1.63 -1.5 11.35 1 1 1 12.03 Å² 0 42.75 m³·mol^-1 17.04 Å³ 2 1 Yes No Yes No DB04307 187.2 2 1 4 2 2 1.4 3 0.0679 mg/mL 1.85 -3.4 9.73 8.21 1 2 2 32.26 Å² 2 56.45 m³·mol^-1 21.11 Å³ 2 1 Yes Yes Yes No DB07024 403.4 3 6 5 8 4 1.3 2 0.481 mg/mL 1.26 -2.9 8.4 -3.8 0 7 3 124.37 Å² 2 102.54 m³·mol^-1 39.88 Å³ 4 1 Yes Yes No No DB07355 236.3 1 2 9 3 1 4.3 8 0.0174 mg/mL 4.13 -4.1 3.84 -4.9 -1 3 1 46.53 Å² 8 67.45 m³·mol^-1 27.6 Å³ 1 1 Yes Yes No No DB02571 145.2 2 3 6 4 0 -3.2 5 49.4 mg/mL -2.9 -0.47 2.25 9.49 0 4 2 80.39 Å² 5 34.96 m³·mol^-1 14.58 Å³ 0 1 Yes No No No DB03498 126.1 2 3 4 3 0 -1.2 1 13.2 mg/mL -0.74 -1.1 1.64 -1 3 1 63.19 Å² 1 22.47 m³·mol^-1 9.12 Å³ 0 1 Yes No No No DB07433 259.3 3 3 9 7 0 0.5 6 0.716 mg/mL -0.36 -2.6 12.68 -1.4 0 3 3 96.53 Å² 6 64.64 m³·mol^-1 26.83 Å³ 0 1 Yes Yes No No DB02459 179.2 3 2 3 5 1 -0.0 3 0.92 mg/mL -1 -2.3 4.02 10.26 0 5 4 99.2 Å² 2 59.45 m³·mol^-1 17.62 Å³ 1 1 Yes No No No DB13767 324.8 0 4 3 6 4 3.1 3 0.204 mg/mL 3.28 -3.2 2.18 0 4 0 61.42 Å² 3 111.05 m³·mol^-1 32.54 Å³ 4 1 Yes Yes No No DB13317 285.3 1 3 4 4 3 3.5 3 0.0499 mg/mL 3.67 -3.8 4.59 0.12 -1 3 1 63.33 Å² 3 83.92 m³·mol^-1 28.99 Å³ 3 1 Yes Yes No No DB03310 612.6 10 12 29 18 0 -9.1 21 0.406 mg/mL -10 -3.2 1.44 9.61 -2 14 10 317.64 Å² 21 136.65 m³·mol^-1 58.47 Å³ 0 0 No No No No DB07957 267.2 2 4 7 7 1 0.5 6 0.812 mg/mL 0.053 -2.5 4.39 3.05 -1 5 2 115.92 Å² 6 64.58 m³·mol^-1 25.19 Å³ 1 1 Yes Yes No No DB08012 369.5 0 3 8 6 3 3.6 8 0.0682 mg/mL 3.45 -3.7 4.41 0 5 0 64.55 Å² 8 107.35 m³·mol^-1 42.26 Å³ 3 1 Yes Yes No Yes DB07094 195.3 1 0 2 1 2 1.8 2 0.137 mg/mL 2.43 -3.2 8.77 1 1 1 26.02 Å² 2 53.23 m³·mol^-1 20.94 Å³ 2 1 Yes Yes Yes No DB08323 296.4 2 3 12 5 1 3.5 11 0.0621 mg/mL 2.22 -3.7 10.31 -3.7 0 3 2 75.27 Å² 11 81.54 m³·mol^-1 34.61 Å³ 1 1 Yes Yes No No DB07358 346.4 2 4 5 7 3 2.3 4 0.172 mg/mL 2.38 -3.3 9.57 1.98 0 5 2 98.72 Å² 4 95.79 m³·mol^-1 35.06 Å³ 3 1 Yes Yes No No DB13652 326.5 0 1 10 3 2 4.6 9 0.0147 mg/mL 4.32 -4.4 9.01 1 2 0 23.55 Å² 9 102.77 m³·mol^-1 38.91 Å³ 2 1 Yes Yes Yes No DB03770 75.1 3 1 1 4 0 -1.1 1 6.83 mg/mL -1.2 -1 14.82 10.51 1 4 4 82.13 Å² 0 38.12 m³·mol^-1 6.45 Å³ 0 1 Yes No No No DB02326 175.2 3 4 7 5 0 0.4 4 22.8 mg/mL 0.58 -0.89 3.99 -5.5 -1 4 3 86.63 Å² 4 40.9 m³·mol^-1 16.99 Å³ 0 1 Yes Yes No No DB04594 148.1 3 5 7 5 0 -1.4 4 172.0 mg/mL -1 0.06 3.52 -2.9 -2 5 3 94.83 Å² 4 29.5 m³·mol^-1 12.81 Å³ 0 1 Yes No No No DB03386 222.2 1 2 2 4 2 -0.3 3 1.59 mg/mL -0.94 -2.1 2.18 9.36 0 3 3 79.11 Å² 3 56.42 m³·mol^-1 21.05 Å³ 2 1 Yes No No No DB02979 374.7 2 0 17 4 0 5.9 17 0.000307 mg/mL 6.13 -6.1 9.88 2 4 2 76.76 Å² 17 112.47 m³·mol^-1 47.86 Å³ 0 0 No No No No DB03272 401.5 1 3 3 4 2 3.7 3 0.0104 mg/mL 4.41 -4.6 3.11 0.44 -1 3 1 55.12 Å² 3 85.48 m³·mol^-1 28.92 Å³ 2 1 Yes Yes No No DB04660 257.2 3 4 11 7 0 -2.2 8 8.96 mg/mL -5.7 -1.5 1.86 -3 0 4 2 99.05 Å² 8 68.68 m³·mol^-1 24.74 Å³ 0 1 Yes No No No DB03067 586.5 4 10 12 15 4 3.8 8 0.000419 mg/mL 4.85 -6.2 2.84 -3.8 -2 10 4 233.67 Å² 10 152.53 m³·mol^-1 55.78 Å³ 4 0 No No No Yes DB08401 382.3 4 7 16 11 1 0.3 11 0.0979 mg/mL 0.51 -3.6 2.83 -2.1 -3 10 4 171.82 Å² 12 86.37 m³·mol^-1 35.55 Å³ 1 1 Yes Yes No No DB03672 288.4 1 1 3 2 4 4.9 3 0.00109 mg/mL 4.65 -5.4 8.87 1 2 1 24.92 Å² 3 91.84 m³·mol^-1 33.86 Å³ 4 1 Yes Yes Yes No DB03869 433.4 6 9 11 15 3 -4.4 7 6.31 mg/mL -4.9 -1.8 2.69 6.22 -1 13 6 238.03 Å² 6 93.69 m³·mol^-1 40.55 Å³ 3 0 No No No Yes DB07757 335.2 1 2 4 2 3 4.6 3 0.00706 mg/mL 4.78 -4.7 8.93 -6.1 0 2 1 37.3 Å² 3 84.77 m³·mol^-1 32.77 Å³ 3 1 Yes Yes Yes No DB02603 246.3 1 2 3 5 3 2.7 3 0.288 mg/mL 2.36 -2.9 9.23 5.45 0 4 2 76.82 Å² 3 70.35 m³·mol^-1 27.29 Å³ 3 1 Yes Yes No No DB08327 168.1 3 4 5 4 1 0.6 2 8.1 mg/mL 1 -1.3 3.57 -5.9 -1 4 3 77.76 Å² 2 41.33 m³·mol^-1 15.57 Å³ 1 1 Yes Yes No No DB04140 419.5 2 5 8 9 3 0.7 6 0.195 mg/mL 0.77 -3.3 8.71 -2.8 0 6 2 116.25 Å² 5 103.74 m³·mol^-1 41.1 Å³ 3 1 Yes Yes No No DB14529 122.1 0 3 0 3 1 1.4 0 0.0286 mg/mL -0.17 -4.2 2.79 4.19 -1 3 0 53.02 Å² 3 41.99 m³·mol^-1 10.86 Å³ 3 1 Yes Yes No No DB02042 252.3 1 1 15 6 0 -1.2 14 4.22 mg/mL -0.75 -1.8 15.12 -2.7 0 6 1 66.38 Å² 14 63.48 m³·mol^-1 29.33 Å³ 0 1 Yes No No No DB04036 799.6 9 14 28 23 3 -5.3 19 4.26 mg/mL -5.5 -2.3 0.83 4.89 -4 16 10 346.56 Å² 19 168.51 m³·mol^-1 69.73 Å³ 3 0 No No No Yes DB02282 297.3 3 5 5 8 3 -1.1 3 6.5 mg/mL -0.61 -1.7 12.47 4.99 0 7 3 119.31 Å² 3 74.03 m³·mol^-1 29.26 Å³ 3 1 Yes No No No DB07804 489.0 1 6 7 11 4 0.8 6 0.329 mg/mL 0.36 -3.2 7.1 -2.5 0 7 2 137.59 Å² 5 123.49 m³·mol^-1 47.62 Å³ 4 1 Yes No No No DB02276 445.4 4 7 15 11 1 2.0 11 0.0181 mg/mL 2.91 -4.4 1.42 -5.4 -2 7 4 170.78 Å² 12 110.01 m³·mol^-1 43.3 Å³ 1 1 Yes Yes No No DB03555 382.4 2 2 5 6 4 4.0 3 0.00637 mg/mL 3.72 -4.8 9.28 8.58 1 5 4 108.01 Å² 4 125.89 m³·mol^-1 41.45 Å³ 4 1 Yes Yes No No DB09240 490.5 1 4 15 10 2 3.8 13 0.00375 mg/mL 3.48 -5.1 19.46 -3.8 0 7 1 126.23 Å² 16 131.79 m³·mol^-1 52.64 Å³ 2 1 Yes No No No DB14175 202.3 0 1 6 1 1 4.2 5 0.0069 mg/mL 4.15 -4.5 -4.5 0 1 0 17.07 Å² 6 64.9 m³·mol^-1 24.63 Å³ 1 1 Yes Yes Yes No DB03733 99.0 0 0 1 0 0 1.4 1 5.94 mg/mL 1.5 -1.2 0 0 0 0 Å² 1 20.66 m³·mol^-1 8.5 Å³ 0 1 Yes No Yes No DB02447 264.2 6 7 6 10 2 -3.6 1 262.0 mg/mL -3.3 0 7.31 -3 -1 8 6 159.79 Å² 1 50.73 m³·mol^-1 21.99 Å³ 2 1 No No No No DB02074 86.1 1 2 2 2 0 0.6 0 101.0 mg/mL 0.92 0.07 4.9 -1 2 1 37.3 Å² 1 22.96 m³·mol^-1 8.44 Å³ 0 1 Yes No Yes No DB07226 389.8 2 3 3 6 5 3.6 2 0.00665 mg/mL 3.25 -4.8 8.11 -4.5 0 3 3 91.06 Å² 2 107.04 m³·mol^-1 39.27 Å³ 5 1 Yes Yes No No DB01659 267.3 2 4 4 5 3 -0.8 3 0.121 mg/mL -0.84 -3.3 2.14 9.28 0 5 2 89.1 Å² 3 72.38 m³·mol^-1 27.5 Å³ 3 1 Yes No No No DB08369 234.3 0 1 3 2 3 3.2 3 0.0431 mg/mL 3.45 -3.7 6.75 0 1 0 17.82 Å² 3 73.66 m³·mol^-1 26.45 Å³ 3 1 Yes Yes Yes No DB14089 182.2 2 4 7 4 0 0.0 3 2.43 mg/mL 0.26 -1.9 3.37 -2 4 4 74.6 Å² 3 38.47 m³·mol^-1 15.47 Å³ 0 1 Yes No No No DB08256 200.2 3 3 6 5 1 0.7 3 1.86 mg/mL 0.36 -2 4.14 -1.6 -1 3 3 78.43 Å² 3 50.03 m³·mol^-1 20.98 Å³ 1 1 Yes Yes No No DB01652 887.6 10 16 30 25 4 -4.3 21 3.28 mg/mL -4.3 -2.4 0.83 4.89 -4 18 10 383.86 Å² 21 194.86 m³·mol^-1 79.91 Å³ 4 0 No No No Yes DB01818 260.2 5 7 8 9 1 -2.9 3 104.0 mg/mL -4.7 -0.4 -2 -3 -1 8 5 153.75 Å² 3 45.92 m³·mol^-1 21.8 Å³ 1 1 Yes No No No DB07013 465.6 3 5 12 9 2 1.7 9 0.0132 mg/mL 1.65 -4.6 8.83 0.91 0 6 3 125.04 Å² 9 122.92 m³·mol^-1 49.54 Å³ 2 1 Yes Yes No No DB04456 125.9 3 3 3 3 0 -1.4 0 -0.86 6.84 -6.2 -1 3 3 60.69 Å² 0 7.69 m³·mol^-1 6.27 Å³ 0 1 Yes No No No DB08787 344.2 1 2 3 5 3 4.5 3 0.00279 mg/mL 5.55 -5.1 16.1 2.35 0 5 1 76.52 Å² 3 96.06 m³·mol^-1 33.8 Å³ 3 1 No Yes No No DB14008 300.3 3 4 5 6 3 1.8 2 0.0791 mg/mL 2.55 -3.6 7.09 -4.8 -1 6 3 96.22 Å² 2 79.38 m³·mol^-1 29.85 Å³ 3 1 Yes Yes No No DB02010 466.5 2 1 2 7 8 3.2 2 0.0439 mg/mL 3.97 -4 14.14 9.55 1 4 2 69.45 Å² 2 132.37 m³·mol^-1 50.47 Å³ 8 1 Yes No No No DB06982 374.5 2 3 13 6 2 4.4 11 0.00303 mg/mL 4.42 -5.1 4.76 -1 3 3 91.42 Å² 11 104.49 m³·mol^-1 42.48 Å³ 2 1 Yes Yes No No DB02400 356.3 0 4 4 8 3 2.4 4 0.0273 mg/mL 2.02 -4.1 -4.6 0 6 0 100.67 Å² 5 94.98 m³·mol^-1 35.77 Å³ 3 1 Yes Yes No No DB07899 324.8 2 3 10 5 1 1.5 8 0.0374 mg/mL 1.46 -3.9 12 -1.4 0 3 2 75.27 Å² 8 84.86 m³·mol^-1 33.75 Å³ 1 1 Yes Yes No No DB01980 306.1 3 2 5 4 1 0.7 3 0.256 mg/mL 0.95 -3.1 8.8 7.56 1 3 3 75.35 Å² 3 62.07 m³·mol^-1 24.22 Å³ 1 1 Yes Yes No No DB07758 257.1 1 2 3 3 2 3.7 2 0.0312 mg/mL 3.47 -3.9 3.13 -4.7 -1 2 1 50.44 Å² 2 60.33 m³·mol^-1 23.51 Å³ 2 1 Yes Yes No No DB02493 298.1 6 7 7 11 2 -4.4 3 12.8 mg/mL -1.6 -1.4 0.41 -2.5 -3 10 6 181.63 Å² 3 54.92 m³·mol^-1 23.59 Å³ 2 1 No No No No DB02269 546.7 2 1 11 7 5 5.0 9 0.0002 mg/mL 1.29 -6.5 14.73 11.49 2 4 3 93.13 Å² 10 187.49 m³·mol^-1 63.14 Å³ 5 1 No No No Yes DB03231 499.5 3 6 9 10 5 4.7 7 0.0321 mg/mL 1.75 -4.2 4.62 -1.1 -1 9 4 144.77 Å² 7 149.46 m³·mol^-1 51.92 Å³ 5 1 Yes No No Yes DB07235 436.4 3 3 8 6 3 3.8 7 0.00129 mg/mL 3.7 -5.5 14.17 9.02 1 5 3 92.93 Å² 7 114.87 m³·mol^-1 44.79 Å³ 3 1 Yes Yes No Yes DB03173 335.4 2 1 5 5 4 3.5 3 0.001 mg/mL 3.01 -5.6 9.66 11.23 1 3 3 99.69 Å² 4 120.04 m³·mol^-1 37.92 Å³ 4 1 Yes Yes No No DB04312 144.1 1 1 2 1 1 1.2 1 2.39 mg/mL 1.49 -1.8 14.39 -3.1 0 1 1 20.23 Å² 1 33.31 m³·mol^-1 12.1 Å³ 1 1 Yes No Yes No DB13623 307.4 0 1 6 5 3 2.3 6 0.178 mg/mL 2.31 -3.2 10.79 6.67 0 4 1 50.38 Å² 6 85.71 m³·mol^-1 34.94 Å³ 3 1 Yes Yes No Yes DB03955 163.2 5 4 5 5 1 -2.3 1 511.0 mg/mL -2.9 0.5 12.91 8.06 1 5 5 92.95 Å² 1 36.57 m³·mol^-1 15.84 Å³ 1 1 Yes No No No DB04255 633.7 6 6 21 11 4 2.6 15 0.0656 mg/mL 2.02 -4 11.75 -3.1 0 8 6 166.45 Å² 15 170.15 m³·mol^-1 67.86 Å³ 4 0 No No No Yes DB03643 252.3 2 2 3 5 3 1.7 1 0.0691 mg/mL 1.48 -3.6 9.12 10.62 1 3 3 103.35 Å² 2 105.07 m³·mol^-1 27.24 Å³ 3 1 Yes Yes No No DB04664 494.6 7 7 18 11 3 0.3 11 4.92 mg/mL -0.25 -2 11.94 -3 0 11 7 178.53 Å² 11 117.31 m³·mol^-1 53.29 Å³ 3 0 No No No Yes DB08466 230.3 3 3 6 3 2 3.0 3 0.0812 mg/mL 3.6 -3.4 9.3 -5.4 0 3 3 60.69 Å² 3 66.34 m³·mol^-1 24.87 Å³ 2 1 Yes Yes No No DB13116 102.0 0 0 0 0 0 1.6 1 18.6 mg/mL 1.33 -0.74 0 0 0 0 Å² 1 12.02 m³·mol^-1 4.84 Å³ 0 1 Yes No Yes No DB03269 321.3 8 7 10 9 2 -4.2 3 168.0 mg/mL -4.1 -0.28 11.31 6.73 1 9 8 162.87 Å² 3 72.78 m³·mol^-1 31.35 Å³ 2 1 No No No No DB02273 156.3 1 1 6 1 0 2.8 5 0.102 mg/mL 2.82 -3.2 18.53 -1.3 0 1 1 20.23 Å² 5 49.59 m³·mol^-1 19.92 Å³ 0 1 Yes No Yes No DB14756 150.1 4 6 7 6 0 -1.8 3 161.0 mg/mL -1.8 0.03 2.72 -4.3 -2 6 4 115.06 Å² 3 26.21 m³·mol^-1 11.69 Å³ 0 1 Yes No No No DB01484 274.2 1 0 4 3 1 2.3 4 0.0948 mg/mL 2.26 -3.5 9.9 1 3 1 44.48 Å² 4 64.25 m³·mol^-1 25.28 Å³ 1 1 Yes Yes No No DB14178 208.4 0 0 4 2 0 1.6 2 0.0683 mg/mL 2.14 -3.5 0 0 0 6.48 Å² 2 61.45 m³·mol^-1 21.64 Å³ 0 1 Yes Yes Yes No DB03260 116.2 2 0 5 2 0 -0.2 5 23.4 mg/mL 0.044 -0.7 10.51 2 2 2 52.04 Å² 5 36.58 m³·mol^-1 15.18 Å³ 0 1 Yes No No No DB08611 268.2 1 1 5 2 2 3.1 4 0.0297 mg/mL 3.2 -4 15.1 -2.8 0 2 1 29.46 Å² 4 64.6 m³·mol^-1 23.76 Å³ 2 1 Yes Yes Yes No DB07036 362.4 2 2 5 4 4 3.6 3 0.0413 mg/mL 3.47 -3.9 9.31 -4.1 0 4 2 58.92 Å² 3 92.66 m³·mol^-1 35.7 Å³ 4 1 Yes Yes No No DB02524 718.3 6 16 13 27 5 -5.7 9 2.15 mg/mL -7.6 -2.5 -0.5 4.93 -4 20 6 389.71 Å² 10 148.17 m³·mol^-1 53.85 Å³ 5 0 No No No Yes DB14213 340.4 3 5 10 7 2 -0.2 7 7.2 mg/mL -0.85 -1.7 3.08 8.06 -1 6 3 106.94 Å² 7 86.18 m³·mol^-1 35.8 Å³ 2 1 Yes No No No DB04478 301.4 1 5 5 8 2 -1.2 4 8.78 mg/mL -0.69 -1.5 13.55 4.82 0 7 1 89.87 Å² 2 76.28 m³·mol^-1 30.97 Å³ 2 1 Yes No No No DB07019 459.6 1 4 2 7 3 3.3 2 0.0017 mg/mL 3.41 -5.4 7.22 1 5 1 102.59 Å² 1 125.16 m³·mol^-1 49.71 Å³ 3 1 Yes Yes No No DB06894 186.3 1 1 11 1 0 5.1 10 0.0026 mg/mL 4.36 -4.9 16.84 -2 0 1 1 20.23 Å² 10 58.94 m³·mol^-1 25.86 Å³ 0 1 Yes Yes Yes No DB07286 305.7 1 4 2 6 3 1.1 2 1.09 mg/mL 1.1 -2.4 12.27 -3.1 0 4 1 84.64 Å² 1 74.79 m³·mol^-1 29.36 Å³ 3 1 Yes Yes No No DB04681 356.3 7 7 12 11 2 -4.2 5 569.0 mg/mL -4.1 0.2 11.94 -3 0 11 7 178.53 Å² 5 73.09 m³·mol^-1 33.26 Å³ 2 0 No No No No DB02661 508.1 4 10 9 17 4 -4.7 6 2.91 mg/mL -5 -2.2 1.77 4.99 -2 12 4 244.74 Å² 6 85.4 m³·mol^-1 37.95 Å³ 4 0 No No No Yes DB07210 380.2 1 3 4 5 4 3.4 4 0.00781 mg/mL 3.52 -4.7 5.02 0 4 1 55.11 Å² 4 108.06 m³·mol^-1 36.6 Å³ 4 1 Yes Yes No No DB03253 100.2 2 0 1 2 1 -0.5 1 427.0 mg/mL -0.52 0.63 10.97 2 2 2 38.05 Å² 1 29.85 m³·mol^-1 11.94 Å³ 1 1 Yes No Yes No DB08831 164.2 4 5 9 5 0 -2.8 5 379.0 mg/mL -2.9 0.36 12.84 -3 0 5 4 97.99 Å² 5 36.01 m³·mol^-1 15.47 Å³ 0 1 Yes No No No DB13650 256.1 7 8 14 9 0 -4.0 7 49.7 mg/mL -4.3 -0.71 11.68 -2.8 0 8 7 167.91 Å² 10 42.47 m³·mol^-1 21.74 Å³ 0 1 No No No No DB03891 584.7 6 5 22 13 2 4.3 16 3.58 9.56 0 5 6 175.99 Å² 16 153.29 m³·mol^-1 61.07 Å³ 2 0 No No No No DB02310 251.3 0 1 0 2 3 4.0 0 0.000205 mg/mL 0.042 -6.1 3.53 1 1 0 16.77 Å² 0 80.47 m³·mol^-1 30.34 Å³ 3 1 Yes Yes Yes No DB02280 152.1 2 3 4 3 1 0.8 2 16.8 mg/mL 0.9 -0.96 3.75 -4.1 -1 3 2 57.53 Å² 2 38.7 m³·mol^-1 14.66 Å³ 1 1 Yes No No No DB02738 667.1 9 16 20 24 3 -7.9 12 5.58 mg/mL -8.2 -2.1 0.42 5 -5 18 9 372.19 Å² 12 117.56 m³·mol^-1 47.61 Å³ 3 0 No No No Yes DB03446 389.4 5 5 11 8 3 0.5 6 2.49 mg/mL 0.2 -2.2 12.2 -1.2 0 7 5 128.48 Å² 6 98.77 m³·mol^-1 38.93 Å³ 3 1 Yes Yes No Yes DB04223 219.2 4 4 7 9 0 -3.6 8 0.874 mg/mL -3.8 -2.4 1.9 9.22 1 8 5 154.37 Å² 6 59.91 m³·mol^-1 20.19 Å³ 0 1 Yes No No No DB11331 749.0 3 6 44 10 0 12.3 41 0.000102 mg/mL 11.46 -6.9 1.89 -3 -1 6 3 148.82 Å² 41 205.63 m³·mol^-1 89.21 Å³ 0 0 No No No No DB14059 401.8 1 3 3 5 3 3.6 4 0.004 mg/mL 4.1 -5 10.6 -0.44 0 3 1 77.98 Å² 4 92 m³·mol^-1 35.2 Å³ 3 1 Yes Yes No No DB02938 130.2 1 2 6 2 0 2.2 5 2.98 mg/mL 2.26 -1.6 5.15 -1 2 1 37.3 Å² 5 35.67 m³·mol^-1 15.33 Å³ 0 1 Yes No Yes No DB03212 192.1 3 7 6 7 0 -0.3 5 560.0 mg/mL -2.4 0.39 2.96 -3.3 -2 7 3 140.95 Å² 5 58.72 m³·mol^-1 15.53 Å³ 0 1 Yes No No No DB08698 373.5 1 1 4 4 5 3.2 2 0.0063 mg/mL 4.07 -4.8 14.76 3.82 0 4 1 48.19 Å² 2 109.61 m³·mol^-1 40.61 Å³ 5 1 Yes Yes No No DB01527 183.7 1 0 2 1 1 2.4 2 0.104 mg/mL 2.69 -3.2 10.16 1 1 1 26.02 Å² 2 53.15 m³·mol^-1 19.86 Å³ 1 1 Yes Yes Yes No DB04208 210.2 1 2 6 4 1 1.6 5 0.682 mg/mL 1.74 -2.5 4.05 -4.6 -1 4 1 55.76 Å² 5 54.89 m³·mol^-1 21.92 Å³ 1 1 Yes Yes No No DB02760 342.1 8 10 17 12 0 -5.8 9 16.2 mg/mL -4 -1.3 1.19 -3.5 -4 10 8 214.44 Å² 9 60.15 m³·mol^-1 26.39 Å³ 0 0 No No No No DB01473 261.4 0 1 4 3 2 2.9 4 0.475 mg/mL 2.78 -2.7 8.9 1 2 0 29.54 Å² 4 76.41 m³·mol^-1 30 Å³ 2 1 Yes Yes Yes No DB06856 381.4 2 1 5 5 4 4.6 3 0.00219 mg/mL 4.01 -5.2 9.78 9.02 1 4 4 95.12 Å² 4 117.98 m³·mol^-1 41.96 Å³ 4 1 Yes Yes No No DB14038 414.7 1 1 7 1 4 9.3 6 1.84e-05 mg/mL 7.84 -7.4 18.2 -1.4 0 1 1 20.23 Å² 6 129.77 m³·mol^-1 54.21 Å³ 4 1 No No Yes Yes DB03925 454.5 3 6 10 10 3 3.1 8 0.113 mg/mL 1.11 -3.6 12.1 0.3 0 7 3 146.94 Å² 8 123.81 m³·mol^-1 46.75 Å³ 3 1 Yes Yes No Yes DB01349 411.5 0 6 4 8 5 3.0 4 0.0325 mg/mL 4.18 -4.1 7.4 2.79 0 6 1 100.55 Å² 4 130.61 m³·mol^-1 44.34 Å³ 5 1 Yes No No No DB13499 532.5 4 8 11 12 4 -0.3 7 0.0186 mg/mL -5.8 -4.5 -1.4 -0.7 -1 8 3 190.88 Å² 8 139.44 m³·mol^-1 49.58 Å³ 4 1 No No No Yes DB04343 74.0 1 3 2 3 0 -0.3 0 224.0 mg/mL -0.13 0.48 2.61 -9.2 -1 3 1 54.37 Å² 1 13.5 m³·mol^-1 5.35 Å³ 0 1 Yes No No No DB04792 382.4 2 0 6 8 4 1.0 4 0.0509 mg/mL 1.1 -3.9 12.11 2 8 4 136.66 Å² 6 123.25 m³·mol^-1 40.28 Å³ 4 1 Yes Yes No Yes DB02532 175.2 3 2 0 5 2 0.1 0 5.51 mg/mL 0.21 -1.5 18.65 7.43 1 5 3 103.84 Å² 0 53.16 m³·mol^-1 17.77 Å³ 2 1 Yes Yes No No DB01505 321.4 1 2 10 5 2 1.6 9 1.37 mg/mL 1.72 -2.4 15.12 8.02 1 4 1 59 Å² 9 89.82 m³·mol^-1 36.24 Å³ 2 1 Yes Yes No No DB08005 398.9 2 3 6 7 4 3.1 4 0.0185 mg/mL 2.44 -4.3 14.16 2.68 0 4 3 85.94 Å² 4 111.56 m³·mol^-1 42.82 Å³ 4 1 Yes Yes No No DB01919 86.1 0 1 3 1 0 1.0 3 14.8 mg/mL 1.21 -0.76 15.59 -6.9 0 1 0 17.07 Å² 3 25.55 m³·mol^-1 10.32 Å³ 0 1 Yes No Yes No DB07432 381.4 5 5 12 10 2 0.5 7 1.04 mg/mL 0.14 -2.6 11.77 -0.64 0 8 5 149.71 Å² 7 93.48 m³·mol^-1 38.56 Å³ 2 1 Yes Yes No No DB02509 222.4 1 1 8 1 0 4.7 7 0.0587 mg/mL 4.16 -3.6 16.33 -2.2 0 1 1 20.23 Å² 7 74.98 m³·mol^-1 28.64 Å³ 0 1 Yes Yes Yes No DB07222 334.8 1 2 4 4 3 3.0 3 0.0441 mg/mL 3.37 -3.9 13.75 -0.59 0 2 1 49.41 Å² 3 92.38 m³·mol^-1 36.48 Å³ 3 1 Yes Yes No No DB04377 162.1 3 5 7 5 0 -1.2 4 275.0 mg/mL -0.75 0.23 3.68 -3 -2 5 3 94.83 Å² 4 34.14 m³·mol^-1 14.55 Å³ 0 1 Yes No No No DB03022 440.3 6 10 16 15 2 -1.9 10 4.2 mg/mL -4.4 -2 1.76 -3 -2 10 8 229.43 Å² 10 101.63 m³·mol^-1 38.9 Å³ 2 0 No No No No DB08410 323.3 3 6 11 9 1 -0.0 8 0.0818 mg/mL 0.022 -3.6 3.65 -0.7 -1 6 3 141.32 Å² 9 79.6 m³·mol^-1 31.48 Å³ 1 1 Yes Yes No No DB07190 391.9 2 2 8 5 3 3.9 6 0.00961 mg/mL 3.03 -4.6 14.72 8.12 1 3 2 75.43 Å² 6 107.29 m³·mol^-1 41.64 Å³ 3 1 Yes Yes No Yes DB08445 401.4 1 3 4 6 4 2.5 4 0.0815 mg/mL 3.2 -3.7 9.44 1 6 1 77.16 Å² 4 102.53 m³·mol^-1 39.29 Å³ 4 1 Yes Yes No No DB11748 466.4 3 7 13 10 2 0.5 9 0.04 mg/mL -2.2 -4.1 0.71 7.37 -1 8 3 155.94 Å² 10 121.54 m³·mol^-1 43.14 Å³ 2 1 Yes No No No DB08558 308.4 4 4 13 5 1 2.1 9 3.67 mg/mL 1.42 -1.9 12.48 -3 0 5 4 90.15 Å² 9 79.12 m³·mol^-1 35.6 Å³ 1 1 Yes Yes No No DB06914 292.8 0 1 5 4 3 2.3 5 0.183 mg/mL 3.21 -3.2 6.75 0 3 0 36.28 Å² 5 77.76 m³·mol^-1 30.1 Å³ 3 1 Yes Yes Yes No DB06883 349.4 3 2 6 6 3 3.8 4 0.0198 mg/mL 4.4 -4.2 11.55 4.3 0 3 3 84.97 Å² 4 106.66 m³·mol^-1 37.77 Å³ 3 1 Yes Yes No No DB02732 719.5 8 13 19 22 5 -6.3 13 1.7 mg/mL -10 -2.7 1.85 4.93 -1 16 7 338.16 Å² 13 155.73 m³·mol^-1 64.38 Å³ 5 0 No No No Yes DB08690 318.4 0 2 7 4 1 4.5 7 0.01 mg/mL 3.88 -4.5 -4.7 0 4 0 52.6 Å² 7 96.18 m³·mol^-1 36.45 Å³ 1 1 Yes Yes No No DB08433 184.2 0 2 3 3 1 1.9 3 0.691 mg/mL 1.81 -2.4 -9.7 0 2 0 43.37 Å² 3 44.95 m³·mol^-1 17.26 Å³ 1 1 Yes Yes No No DB08440 237.3 1 3 2 4 3 1.6 1 0.063 mg/mL 1.53 -3.6 13.53 4.64 0 3 1 54.88 Å² 1 68.76 m³·mol^-1 25.07 Å³ 3 1 Yes Yes No No DB04094 88.1 1 2 3 2 0 -0.8 2 632.0 mg/mL -0.47 0.86 15.82 -2.4 0 2 1 37.3 Å² 2 22.6 m³·mol^-1 9.21 Å³ 0 1 Yes No Yes No DB02237 666.6 14 15 28 21 3 -9.3 14 221.0 mg/mL -8.9 -0.48 11.7 -3.7 0 21 14 355.67 Å² 14 134.59 m³·mol^-1 61.46 Å³ 3 0 No No No Yes DB03345 78.1 1 1 3 1 0 -0.1 1 29.2 mg/mL -0.11 -0.43 9.97 -2.5 0 1 2 20.23 Å² 1 20.74 m³·mol^-1 8.19 Å³ 0 1 Yes No Yes No DB14071 292.2 1 0 1 1 3 4.2 1 9.79e-05 mg/mL 4.72 -6.5 9.52 1 1 1 26.02 Å² 1 80.97 m³·mol^-1 30.37 Å³ 3 1 Yes Yes Yes No DB08309 488.6 3 6 13 10 4 3.1 12 0.0305 mg/mL 2.03 -4.2 9.01 8.04 1 9 4 142.12 Å² 12 129.93 m³·mol^-1 52.97 Å³ 4 1 Yes No No Yes DB06739 354.4 1 4 9 4 2 4.3 8 0.00359 mg/mL 5.37 -5 4.3 -7.9 -1 4 1 71.44 Å² 8 102.37 m³·mol^-1 39.77 Å³ 2 1 No Yes No No DB03593 378.3 5 7 8 13 3 -2.7 4 1.8 mg/mL -7.1 -2.4 1.28 0.27 -1 9 6 192.74 Å² 4 80.69 m³·mol^-1 33.28 Å³ 3 1 No No No No DB00764 427.4 2 4 4 4 4 3.0 2 0.00523 mg/mL 3.5 -4.9 12.49 -3.3 0 4 2 74.6 Å² 2 110.29 m³·mol^-1 43.82 Å³ 4 1 Yes Yes No No DB11394 417.5 0 2 15 6 2 7.8 15 0.000679 mg/mL 6.31 -5.8 5.95 -1.5 -1 5 1 73.86 Å² 15 119.77 m³·mol^-1 49.91 Å³ 2 0 No No No No DB08733 455.6 5 6 16 10 1 1.4 11 0.0201 mg/mL 0.52 -4.4 8.85 0.38 0 6 5 149.52 Å² 11 115.67 m³·mol^-1 47.95 Å³ 1 1 Yes Yes No No DB07105 405.9 4 2 9 7 2 1.8 9 0.00672 mg/mL 1.15 -4.8 12.07 10.8 1 5 4 136.59 Å² 8 109.67 m³·mol^-1 42.04 Å³ 2 1 Yes Yes No No DB04463 283.3 2 4 3 6 3 2.0 2 0.325 mg/mL 2.41 -2.9 9.54 6.57 0 5 2 89.85 Å² 2 93.47 m³·mol^-1 30.35 Å³ 3 1 Yes Yes No No DB11373 293.4 0 0 4 3 2 4.6 2 0.000647 mg/mL 5.41 -5.7 8.83 2 3 0 27.96 Å² 2 98 m³·mol^-1 35.7 Å³ 2 1 No Yes Yes No DB08250 386.4 2 1 8 5 3 2.6 6 0.00996 mg/mL 3.14 -4.6 13.46 9.9 1 3 2 70.72 Å² 6 104.81 m³·mol^-1 40.37 Å³ 3 1 Yes Yes No Yes DB07202 336.8 0 2 2 4 4 5.6 2 0.0291 mg/mL 3.72 -4.1 12.77 0.55 0 2 1 55.13 Å² 2 104 m³·mol^-1 34.34 Å³ 4 1 Yes Yes No No DB01841 148.2 3 3 3 4 1 -1.1 0 904.0 mg/mL -1.2 0.79 11.33 -3.3 0 4 3 69.92 Å² 0 33.28 m³·mol^-1 14.6 Å³ 1 1 Yes No No No DB08545 332.3 2 3 8 5 2 1.5 6 0.0569 mg/mL 2.56 -3.8 1.89 -4.4 -1 3 1 78.46 Å² 6 89.17 m³·mol^-1 33.44 Å³ 2 1 Yes Yes No No DB04486 174.2 3 2 8 4 0 -2.3 7 11.0 mg/mL -2.3 -1.2 2.84 10.29 1 4 3 89.34 Å² 7 47.01 m³·mol^-1 20.19 Å³ 0 1 Yes No No No DB03132 289.4 1 3 6 4 2 2.6 5 0.101 mg/mL 0.3 -3.5 -1.3 1.11 -1 4 1 67.26 Å² 5 68.96 m³·mol^-1 28.81 Å³ 2 1 Yes Yes No No DB01990 466.7 1 3 8 4 4 8.1 7 7.48e-05 mg/mL 7.17 -6.8 -1.4 -1 3 1 63.6 Å² 7 130.61 m³·mol^-1 56.55 Å³ 4 1 No No No Yes DB08446 458.7 0 4 4 6 4 4.4 5 0.0039 mg/mL 4.3 -5.1 10.21 1.89 0 4 1 87.48 Å² 4 107.65 m³·mol^-1 38.93 Å³ 4 1 Yes Yes No No DB04241 334.3 5 7 11 9 1 -3.2 7 0.992 mg/mL -3.8 -2.5 1.06 9.94 -2 8 5 149.21 Å² 7 76.7 m³·mol^-1 30.75 Å³ 1 1 Yes No No No DB01701 113.0 0 0 1 0 0 1.8 1 2.11 mg/mL 1.92 -1.7 0 0 0 0 Å² 1 25.07 m³·mol^-1 10.3 Å³ 0 1 Yes No Yes No DB07287 346.2 1 2 5 3 3 5.2 4 0.00524 mg/mL 5.13 -4.8 8.41 4.86 0 2 1 42.35 Å² 4 91.05 m³·mol^-1 34.13 Å³ 3 1 No Yes No No DB07612 360.4 2 2 3 4 3 4.7 4 0.00292 mg/mL 4.98 -5.1 18.54 3.95 0 4 2 63.83 Å² 4 98.58 m³·mol^-1 35.95 Å³ 3 1 Yes Yes No No DB01523 386.9 0 3 7 6 3 4.5 7 0.0111 mg/mL 4.72 -4.5 9.63 1 4 0 66.88 Å² 8 108.67 m³·mol^-1 41.85 Å³ 3 1 Yes Yes No Yes DB07006 416.4 3 4 7 7 5 2.9 5 0.019 mg/mL 2.59 -4.3 8.1 -2.4 0 5 3 100.79 Å² 5 116.36 m³·mol^-1 44.07 Å³ 5 1 Yes Yes No No DB08429 478.0 2 4 10 7 3 2.1 8 0.0105 mg/mL 1.59 -4.7 14.03 8.92 1 5 2 109.57 Å² 8 125.44 m³·mol^-1 49.35 Å³ 3 1 Yes Yes No Yes DB07444 321.4 2 2 3 5 4 2.2 3 0.0287 mg/mL 0.6 -4 8.29 10.31 1 3 2 77.12 Å² 3 94.52 m³·mol^-1 35.93 Å³ 4 1 Yes Yes No No DB01773 571.6 5 9 22 13 2 1.8 15 0.00321 mg/mL 1.81 -5.2 1.78 -2.5 -4 9 5 194.01 Å² 15 139.39 m³·mol^-1 57.06 Å³ 2 0 No No No No DB01635 161.2 1 2 0 3 1 -0.8 1 31.9 mg/mL -2 -0.7 2.97 7.75 0 3 2 49.33 Å² 1 40.5 m³·mol^-1 15.9 Å³ 1 1 Yes No No No DB01856 160.2 2 4 8 4 0 0.4 6 13.3 mg/mL 0.94 -1.1 4.05 -2 4 2 74.6 Å² 6 37.34 m³·mol^-1 16.31 Å³ 0 1 Yes No No No DB02431 483.2 7 11 14 17 2 -4.9 8 11.2 mg/mL -4.3 -1.6 0.91 -0.54 -3 13 7 268.2 Å² 8 87.16 m³·mol^-1 35.87 Å³ 2 0 No No No No DB01878 182.2 0 1 2 1 2 3.2 2 0.0401 mg/mL 3.43 -3.7 -7.5 0 1 0 17.07 Å² 2 56.63 m³·mol^-1 20.19 Å³ 2 1 Yes Yes Yes No DB04314 125.1 1 2 0 4 1 0.5 0 29.1 mg/mL -1 -0.63 19.22 4.96 0 3 1 58.69 Å² 0 32.85 m³·mol^-1 12.02 Å³ 1 1 Yes No No No DB03367 428.5 2 4 9 5 4 4.4 7 0.000488 mg/mL 3.76 -5.9 4.46 5.19 -1 4 2 79.29 Å² 7 120.11 m³·mol^-1 46.01 Å³ 4 1 Yes Yes No Yes DB01687 342.3 8 8 12 11 2 -4.7 4 586.0 mg/mL -4.7 0.23 11.25 -3 0 11 8 189.53 Å² 4 68.34 m³·mol^-1 31.06 Å³ 2 0 No No No No DB08458 400.3 0 1 8 3 3 4.8 8 0.000896 mg/mL 5.06 -5.6 8.98 1 3 0 29.54 Å² 8 106.27 m³·mol^-1 41.08 Å³ 3 1 No Yes Yes Yes DB13549 137.2 1 1 2 2 1 1.6 1 187.0 mg/mL 1.78 0.13 10.33 5.92 0 2 1 23.47 Å² 1 42.47 m³·mol^-1 15.33 Å³ 1 1 Yes No Yes No DB02457 276.4 0 1 14 2 0 5.7 14 0.000183 mg/mL 4.79 -6.2 -6.6 0 1 0 26.3 Å² 14 80.31 m³·mol^-1 35.02 Å³ 0 1 Yes Yes No No DB04350 674.7 7 10 14 19 4 -2.3 10 0.945 mg/mL -5.9 -2.8 3.63 8.67 0 12 9 279.11 Å² 10 173.09 m³·mol^-1 67.01 Å³ 4 0 No No No Yes DB01807 368.9 2 2 6 5 3 5.1 4 5.83 11.37 1.9 0 2 2 58.95 Å² 4 106.77 m³·mol^-1 38.29 Å³ 3 1 No No No No DB08499 427.4 3 5 10 9 3 0.8 8 0.0199 mg/mL 1.09 -4.3 5.64 -4.1 -1 6 3 130.67 Å² 8 109.35 m³·mol^-1 41.68 Å³ 3 1 Yes Yes No Yes DB13810 255.4 0 0 0 1 4 4.6 0 0.00154 mg/mL 4.16 -5.2 10.04 1 1 0 3.24 Å² 0 81.14 m³·mol^-1 30.92 Å³ 4 1 Yes Yes Yes No DB13661 214.2 1 4 1 7 2 0.4 1 2.21 mg/mL 0.24 -2 15.52 -4.4 0 4 1 88.37 Å² 2 45.8 m³·mol^-1 18.6 Å³ 2 1 Yes Yes No No DB02597 380.5 3 4 15 6 1 3.5 11 0.0104 mg/mL 3.01 -4.6 3.83 -3.4 -1 4 4 95.5 Å² 11 102.51 m³·mol^-1 41.19 Å³ 1 1 Yes Yes No No DB04580 159.2 0 1 0 2 2 2.8 0 12.1 mg/mL 1.46 -1.1 -1.6 0 1 0 20.31 Å² 0 48.4 m³·mol^-1 16.83 Å³ 2 1 Yes No Yes No DB08694 293.3 2 4 1 8 4 2.3 1 0.373 mg/mL 0.091 -2.9 9.81 4.47 0 7 3 128.24 Å² 1 82.69 m³·mol^-1 29.11 Å³ 4 1 Yes Yes No No DB04294 388.1 7 10 14 13 1 -5.9 7 18.3 mg/mL -3.8 -1.3 0.74 -3.7 -4 11 7 220.51 Å² 7 64.93 m³·mol^-1 28.15 Å³ 1 0 No No No No DB03245 882.6 9 17 31 27 3 -5.5 24 3.62 mg/mL -5.8 -2.4 0.83 4.89 -4 19 9 406.77 Å² 24 186.69 m³·mol^-1 77.68 Å³ 3 0 No No No Yes DB01675 835.6 9 15 29 24 3 -4.6 20 4.11 mg/mL -5.6 -2.3 0.83 4.95 -4 17 9 363.63 Å² 21 181.21 m³·mol^-1 72.92 Å³ 3 0 No No No Yes DB13351 323.4 0 1 6 3 3 4.3 6 0.0111 mg/mL 4.27 -4.5 8.31 1 2 0 29.54 Å² 6 96.78 m³·mol^-1 37 Å³ 3 1 Yes Yes Yes Yes DB06885 261.2 1 2 6 4 1 2.3 6 0.0791 mg/mL 2.56 -3.5 3.87 2.07 -1 4 1 58.89 Å² 6 57.7 m³·mol^-1 22.49 Å³ 1 1 Yes Yes No No DB07032 226.2 2 2 3 3 3 3.2 1 0.112 mg/mL 3.09 -3.3 9.13 -3.3 0 2 2 53.6 Å² 1 63.87 m³·mol^-1 24.14 Å³ 3 1 Yes Yes No No DB07729 283.3 1 4 4 6 3 2.0 3 0.0844 mg/mL 2.49 -3.5 4.28 -1 -1 4 2 83.56 Å² 3 89.17 m³·mol^-1 27.24 Å³ 3 1 Yes Yes No No DB02538 267.3 1 4 3 6 3 1.6 2 0.0371 mg/mL 0.84 -3.9 12.02 5.39 0 4 1 72.18 Å² 2 76.64 m³·mol^-1 28.3 Å³ 3 1 Yes Yes No No DB02161 275.3 1 2 5 4 3 2.3 4 5.57 mg/mL 1.59 -1.7 11.99 9.38 1 3 1 49.77 Å² 4 75.81 m³·mol^-1 29.29 Å³ 3 1 Yes Yes No No DB02899 193.2 3 4 8 5 0 0.2 5 7.08 mg/mL 0.36 -1.4 3.48 -2 4 3 86.63 Å² 5 43.88 m³·mol^-1 18.44 Å³ 0 1 Yes Yes No No DB02936 380.4 2 3 10 6 3 2.6 9 0.00529 mg/mL 2.9 -4.9 4.16 -2.2 -1 4 2 94.55 Å² 9 106.94 m³·mol^-1 41.7 Å³ 3 1 Yes Yes No Yes DB02081 376.5 2 1 6 5 3 3.3 4 0.0058 mg/mL 4.02 -4.8 11.8 2 5 4 116.81 Å² 6 134.73 m³·mol^-1 42.1 Å³ 3 1 Yes No No Yes DB04643 445.7 3 4 11 7 2 4.6 7 0.000714 mg/mL 4.38 -5.8 3.66 -4.8 -1 5 3 104.73 Å² 7 106.25 m³·mol^-1 42.63 Å³ 2 1 Yes Yes No No DB13236 266.2 4 8 6 8 1 -0.7 2 0.919 mg/mL 0.38 -2.8 -3.5 -6.5 -2 8 0 160.52 Å² 4 70.12 m³·mol^-1 20.05 Å³ 2 1 No No No No DB07662 369.2 2 3 5 5 3 3.8 3 0.00807 mg/mL 4.22 -4.7 14.42 3.98 0 4 2 66.91 Å² 4 94.73 m³·mol^-1 34.87 Å³ 3 1 Yes Yes No No DB03340 239.2 4 6 9 7 0 -4.6 6 29.0 mg/mL -2.6 -0.92 -0.07 10.01 -2 7 4 137.92 Å² 6 49.69 m³·mol^-1 20.52 Å³ 0 1 Yes No No No DB04014 293.3 1 3 0 6 4 2.3 0 0.0237 mg/mL 2.68 -4.1 12.45 -5.1 0 3 2 90.71 Å² 1 83.01 m³·mol^-1 29.68 Å³ 4 1 Yes Yes No No DB08414 306.8 1 3 3 5 3 2.9 3 0.0889 mg/mL 2.95 -3.5 4.42 0 4 1 77.83 Å² 3 81.72 m³·mol^-1 29.58 Å³ 3 1 Yes Yes No No DB03093 303.3 1 3 4 7 3 2.0 4 0.173 mg/mL 1.69 -3.2 10.3 1.93 0 6 2 98.94 Å² 4 81.17 m³·mol^-1 29.13 Å³ 3 1 Yes Yes No No DB07695 415.1 3 3 5 4 2 4.1 2 0.00882 mg/mL 5.02 -4.7 6.72 -3.2 -1 3 3 69.56 Å² 2 90.88 m³·mol^-1 34.89 Å³ 2 1 No Yes No No DB07525 238.3 0 1 3 3 3 3.2 3 0.0233 mg/mL 3.16 -4 16.08 4.29 0 2 1 37.91 Å² 3 71.14 m³·mol^-1 25.82 Å³ 3 1 Yes Yes Yes No DB01566 207.3 1 0 4 3 2 2.3 4 1.46 mg/mL 2.22 -2.2 10.22 1 3 1 30.49 Å² 4 59 m³·mol^-1 23.41 Å³ 2 1 Yes Yes Yes No DB01840 242.2 6 7 12 7 0 -3.6 6 21.0 mg/mL -3.4 -1.1 3.54 -2.4 -1 7 6 138.45 Å² 6 51.54 m³·mol^-1 21.08 Å³ 0 1 No No No No DB09187 292.8 1 1 0 4 4 1.7 0 0.654 mg/mL 1.9 -2.6 10.2 8.28 1 3 1 41.57 Å² 0 75.95 m³·mol^-1 30.05 Å³ 4 1 Yes Yes No No DB13857 312.4 0 2 1 2 4 2.8 1 0.0111 mg/mL 3.96 -4.4 18.42 -4.7 0 2 0 34.14 Å² 1 93.31 m³·mol^-1 36.71 Å³ 4 1 Yes Yes Yes No DB02251 222.2 2 5 7 5 1 0.5 5 0.557 mg/mL 1.01 -2.6 3.42 -7.6 -2 5 2 91.67 Å² 5 54.61 m³·mol^-1 21.23 Å³ 1 1 Yes Yes No No DB01422 190.2 1 4 1 5 2 1.6 0 2.73 mg/mL 1.77 -1.8 6.88 2.08 -1 4 1 78.94 Å² 1 49.28 m³·mol^-1 17.16 Å³ 2 1 Yes Yes No No DB07313 291.3 2 4 5 5 2 2.8 4 0.0721 mg/mL 2.63 -3.6 4.03 -1 4 2 83.47 Å² 3 75.19 m³·mol^-1 29.25 Å³ 2 1 Yes Yes No No DB06904 299.3 1 3 9 6 1 1.4 8 0.428 mg/mL 0.6 -2.8 12.11 -1.1 0 4 1 81.7 Å² 9 75.26 m³·mol^-1 29.83 Å³ 1 1 Yes Yes No No DB11420 422.8 0 0 21 0 0 14.7 21 3.74e-06 mg/mL 12.86 -8 0 0 0 0 Å² 21 139.52 m³·mol^-1 60.29 Å³ 0 0 No No No No DB07838 372.4 1 4 4 6 3 4.5 3 0.00303 mg/mL 4.32 -5.1 6.1 -4.2 -1 4 1 86.36 Å² 4 103.03 m³·mol^-1 36.63 Å³ 3 1 Yes Yes No No DB02876 377.4 3 6 9 9 2 1.6 4 0.0409 mg/mL -2.8 -4 0.47 11.66 -1 8 5 149.03 Å² 8 108.66 m³·mol^-1 35.5 Å³ 2 1 Yes No No No DB13495 275.2 0 3 6 7 1 1.9 6 1.44 mg/mL 2.43 -2.3 -9.2 0 3 0 90.58 Å² 7 64.7 m³·mol^-1 24.97 Å³ 1 1 Yes Yes No No DB07165 492.4 3 3 10 7 4 2.9 7 0.00589 mg/mL 2.73 -4.9 12.18 6.17 0 6 3 89.85 Å² 7 125.74 m³·mol^-1 49.75 Å³ 4 1 Yes No No Yes DB08641 344.3 2 7 9 9 1 0.6 8 0.125 mg/mL 0.95 -3.4 3.12 -7 -1 7 2 146.36 Å² 8 80.31 m³·mol^-1 31.27 Å³ 1 1 Yes Yes No No DB03907 473.4 6 10 10 15 4 -0.8 5 -0.015 6.1 3.94 -1 12 6 232.01 Å² 6 115.57 m³·mol^-1 44.54 Å³ 4 0 No Yes No Yes DB07975 427.3 2 3 7 5 3 4.7 4 0.0044 mg/mL 5.53 -5 3.05 -1.5 -1 4 2 75.63 Å² 6 93.04 m³·mol^-1 37.06 Å³ 3 1 No Yes No Yes DB01909 972.8 18 18 24 30 7 -12. 6 792.0 mg/mL -11 -0.09 11.56 -3.7 0 30 18 474.9 Å² 6 194.48 m³·mol^-1 89.33 Å³ 7 0 No No No Yes DB07716 422.5 3 3 4 8 5 0.1 1 2.19 mg/mL -0.11 -2.3 12.96 -3 0 8 3 106.84 Å² 1 107.92 m³·mol^-1 45.46 Å³ 5 1 Yes Yes No No DB02867 260.1 6 7 9 9 1 -3.6 3 32.3 mg/mL -3.1 -0.91 1.16 -3 -2 8 6 156.91 Å² 3 46.8 m³·mol^-1 20.68 Å³ 1 1 No No No No DB08605 272.2 1 4 4 5 2 3.4 3 0.115 mg/mL 1.7 -3.4 6.09 1.24 -1 4 1 72.19 Å² 2 62.85 m³·mol^-1 27.34 Å³ 2 1 Yes Yes No No DB04616 452.6 2 2 11 4 5 7.8 11 0.000597 mg/mL 6.72 -5.9 8.97 2 4 2 49.84 Å² 11 143.35 m³·mol^-1 54.49 Å³ 5 0 No No No Yes DB03613 901.7 10 16 31 25 4 -4.3 22 3.26 mg/mL -4.9 -2.4 0.83 4.89 -4 18 10 383.86 Å² 22 199.42 m³·mol^-1 81.07 Å³ 4 0 No No No Yes DB03531 855.6 8 13 23 25 6 -2.6 14 0.0931 mg/mL -4.5 -4 1.8 3.38 -1 19 9 364.68 Å² 14 235.75 m³·mol^-1 75.92 Å³ 6 0 No No No Yes DB04674 389.9 2 3 3 3 1 2.9 1 0.155 mg/mL 3.84 -3.4 2.51 -7.1 -1 3 2 57.53 Å² 1 62.02 m³·mol^-1 23.86 Å³ 1 1 Yes No No No DB04275 218.3 2 2 5 4 2 1.2 3 0.569 mg/mL 1 -2.6 9.56 -0.94 0 2 3 65.12 Å² 3 61.8 m³·mol^-1 23.59 Å³ 2 1 Yes Yes No No DB14126 287.2 3 6 7 9 2 -1.8 5 1.87 mg/mL -3.4 -2.2 1.35 3.74 -1 8 3 136.38 Å² 5 67.54 m³·mol^-1 25.54 Å³ 2 1 Yes No No No DB08577 296.3 2 3 5 5 3 1.8 4 0.214 mg/mL 2.86 -3.1 4.15 -2.1 -1 3 3 82.19 Å² 4 85.32 m³·mol^-1 31.86 Å³ 3 1 Yes Yes No No DB03030 254.4 0 1 3 2 3 3.3 3 0.0798 mg/mL 4.13 -3.5 5.43 0 1 0 17.82 Å² 3 75.22 m³·mol^-1 28.51 Å³ 3 1 Yes Yes Yes No DB14599 288.2 0 8 7 10 0 -2.3 11 23.7 mg/mL -4.9 -1.3 2.35 7.73 -3 10 0 167 Å² 11 105.69 m³·mol^-1 24.52 Å³ 0 1 Yes No No No DB13324 288.8 0 1 1 3 3 3.4 0 0.0423 mg/mL 3.14 -3.8 3.24 0 2 0 32.67 Å² 1 81.72 m³·mol^-1 30.78 Å³ 3 1 Yes Yes Yes No DB08167 284.4 0 0 1 3 3 4.8 2 0.376 mg/mL 2.61 -2.9 2.44 1 3 0 19.37 Å² 2 86.98 m³·mol^-1 33.11 Å³ 3 1 Yes Yes Yes No DB13637 416.3 0 8 15 18 0 1.3 19 0.444 mg/mL 0.24 -3 7.6 1 14 0 215.96 Å² 19 85.94 m³·mol^-1 36.46 Å³ 0 0 No Yes No No DB02249 90.1 1 1 4 2 0 -0.2 3 585.0 mg/mL -0.21 0.81 15.12 -2.7 0 2 1 29.46 Å² 3 24.05 m³·mol^-1 10.27 Å³ 0 1 Yes No Yes No DB13339 262.3 0 0 13 6 2 -0.9 13 2.79 mg/mL -0.33 -2 -3.4 0 6 0 58.68 Å² 13 63.63 m³·mol^-1 29.35 Å³ 2 1 Yes Yes No No DB04031 220.0 6 6 9 8 0 -5.4 4 32.5 mg/mL -5.8 -0.92 1.25 7.68 0 8 3 161.96 Å² 4 27.72 m³·mol^-1 15.65 Å³ 0 1 Yes No No No DB02213 301.2 4 6 7 9 2 -0.4 3 16.9 mg/mL -0.66 -1.2 12.2 -3 0 8 4 145.2 Å² 4 67.51 m³·mol^-1 27.05 Å³ 2 1 Yes No No No DB13554 355.4 1 2 7 3 3 3.5 6 0.0102 mg/mL 3.57 -4.5 14.02 8.17 1 3 1 40.54 Å² 6 102.83 m³·mol^-1 39.22 Å³ 3 1 Yes Yes No Yes DB04345 242.2 0 4 0 6 3 3.3 0 0.0511 mg/mL 2.73 -3.7 8.85 -0.15 0 4 2 83.98 Å² 0 65.19 m³·mol^-1 24.37 Å³ 3 1 Yes Yes No No DB02319 779.4 11 16 22 26 5 -8.4 12 5.26 mg/mL -8 -2.2 0.66 4.87 -4 20 11 404.61 Å² 13 156.17 m³·mol^-1 65.93 Å³ 5 0 No No No Yes DB08331 331.4 3 2 6 7 4 3.4 6 0.0135 mg/mL 3.42 -4.4 12.89 7.9 2 5 5 93.45 Å² 6 96.37 m³·mol^-1 36.04 Å³ 4 1 Yes Yes No Yes DB07044 492.9 3 3 6 5 2 4.1 3 0.00844 mg/mL 4.66 -4.8 6.44 -0.21 -1 4 3 81.92 Å² 3 95.07 m³·mol^-1 36.75 Å³ 2 1 Yes No No No DB07350 284.3 2 3 7 5 2 1.1 4 0.0539 mg/mL 1.94 -3.7 9.52 -5.2 0 3 2 71.33 Å² 5 81.3 m³·mol^-1 30.18 Å³ 2 1 Yes Yes No No DB14000 222.3 0 0 12 5 0 -0.5 12 3.88 mg/mL -0.063 -1.8 -3.4 0 5 0 46.15 Å² 12 57.19 m³·mol^-1 26.18 Å³ 0 1 Yes Yes No No DB04484 151.2 2 1 4 2 1 0.6 3 10.3 mg/mL 0.76 -1.2 15.12 9.41 1 2 2 46.25 Å² 3 45.25 m³·mol^-1 17.12 Å³ 1 1 Yes No No No DB14096 842.0 3 6 41 11 0 7.4 39 0.000104 mg/mL 9.88 -6.9 1.47 9.38 -1 7 3 171.68 Å² 39 249.41 m³·mol^-1 94.61 Å³ 0 0 No No No No DB13529 190.2 3 5 4 5 1 0.5 1 17.4 mg/mL 1.2 -1 -2.8 -6 -1 5 3 94.83 Å² 1 40.64 m³·mol^-1 15.98 Å³ 1 1 Yes No No No DB13804 218.3 0 1 2 3 2 4.1 2 0.0504 mg/mL 1.89 -3.6 8.09 -3.2 0 1 2 41.13 Å² 2 64.4 m³·mol^-1 22.27 Å³ 2 1 Yes Yes No No DB02336 643.6 6 9 16 12 4 0.4 10 0.00677 mg/mL 0.77 -5 1.27 -1.9 -3 9 6 193.57 Å² 10 162.99 m³·mol^-1 62.48 Å³ 4 0 No No No Yes DB07687 402.5 4 5 5 10 4 1.2 5 0.0655 mg/mL 0.28 -3.8 10.93 10.28 1 8 4 153.32 Å² 5 118.35 m³·mol^-1 42.13 Å³ 4 1 Yes Yes No No DB15565 389.4 3 5 9 8 3 -2.4 7 2.82 mg/mL -1.3 -2.1 3.17 7.66 -1 7 3 110.18 Å² 7 101.05 m³·mol^-1 40.55 Å³ 3 1 Yes No No Yes DB07703 296.4 1 3 2 4 1 3.3 1 0.245 mg/mL 3.6 -3.1 14.45 -3 0 3 1 63.6 Å² 1 82.8 m³·mol^-1 33.23 Å³ 1 1 Yes Yes No No DB07677 182.2 0 2 0 3 2 1.8 0 2.39 mg/mL -0.13 -1.9 11.51 1.07 0 2 1 41.46 Å² 0 50.18 m³·mol^-1 18.76 Å³ 2 1 Yes Yes No No DB02577 616.5 2 4 10 8 8 7.3 8 0.00841 mg/mL 8.17 -4.9 3.64 0 4 2 94.32 Å² 8 169.77 m³·mol^-1 69.63 Å³ 8 0 No No No Yes DB04221 326.6 0 0 18 1 0 9.2 18 3.91e-06 mg/mL 4.01 -8 1 0 0 0 Å² 18 118.86 m³·mol^-1 47.15 Å³ 0 1 Yes No No No DB07329 346.3 3 7 12 9 1 -2.2 9 0.343 mg/mL -0.38 -3 -0.81 8.57 -2 8 3 143.89 Å² 10 82.64 m³·mol^-1 32.55 Å³ 1 1 Yes Yes No No DB01746 131.2 2 2 4 3 0 -1.6 3 69.8 mg/mL -1.6 -0.27 2.79 9.52 0 3 2 63.32 Å² 3 34.17 m³·mol^-1 14.25 Å³ 0 1 Yes No No No DB03705 185.1 2 4 1 8 1 1.2 1 2.27 mg/mL -1.1 -1.9 10.73 3.01 0 6 3 125.33 Å² 2 52.15 m³·mol^-1 15.72 Å³ 1 1 Yes No No No DB08157 257.3 1 3 6 5 1 0.9 6 0.349 mg/mL 1.16 -2.9 10.22 -7 0 3 1 86.46 Å² 6 63.64 m³·mol^-1 26.3 Å³ 1 1 Yes Yes No No DB07371 264.3 1 2 4 2 3 4.5 3 0.000216 mg/mL 4.55 -6.1 5.03 -1 2 1 37.3 Å² 3 79.91 m³·mol^-1 29.65 Å³ 3 1 Yes Yes Yes No DB01830 665.6 7 9 17 13 4 0.9 11 0.54 1.27 -0.81 -3 10 7 225.58 Å² 11 166.34 m³·mol^-1 66.63 Å³ 4 0 No No No Yes DB08418 469.6 1 5 4 8 5 2.3 4 0.0287 mg/mL 2.4 -4.2 10.85 4.81 0 6 1 119.66 Å² 4 121.2 m³·mol^-1 49.05 Å³ 5 1 Yes Yes No No DB06693 390.5 1 3 8 5 3 3.9 7 0.0321 mg/mL 3.62 -4.1 14.91 -2.8 0 3 1 72.83 Å² 7 108.63 m³·mol^-1 43.57 Å³ 3 1 Yes Yes No Yes DB04120 124.1 2 2 2 2 1 1.5 0 37.9 mg/mL 1.88 -0.52 9.55 -6.2 0 2 2 40.46 Å² 0 35.06 m³·mol^-1 12.82 Å³ 1 1 Yes No No No DB02098 427.2 6 10 11 15 3 -4.6 6 3.29 mg/mL -4.9 -2.1 0.57 4.89 -4 12 6 232.6 Å² 6 84.94 m³·mol^-1 33.92 Å³ 3 0 No No No Yes DB01650 164.2 2 3 4 3 1 1.5 1 1.15 mg/mL 1.83 -2.2 4.04 -6 -1 3 2 57.53 Å² 2 45.04 m³·mol^-1 16.11 Å³ 1 1 Yes Yes No No DB13800 115.1 0 3 2 3 0 0.8 3 1.82 mg/mL -0.069 -2.2 4.32 -7.3 -1 3 0 57.2 Å² 6 37.93 m³·mol^-1 10.8 Å³ 0 1 Yes No No No DB04777 165.1 0 2 1 4 2 1.2 1 0.885 mg/mL 1.68 -2.3 -4.2 0 3 0 58.35 Å² 2 42.65 m³·mol^-1 15.38 Å³ 2 1 Yes No No No DB07947 419.9 2 3 10 6 3 2.6 10 0.00372 mg/mL 2.36 -5 10.05 8.42 1 5 2 80.32 Å² 9 110.59 m³·mol^-1 44.08 Å³ 3 1 Yes Yes No Yes DB03181 367.4 1 4 5 7 3 5.8 4 0.0101 mg/mL 4.52 -4.6 7.33 -5.7 0 4 2 91.23 Å² 4 101.19 m³·mol^-1 38.56 Å³ 3 1 Yes Yes No No DB07106 175.3 1 0 6 3 0 0.9 6 1.5 mg/mL 0.91 -2.1 10.65 2 3 2 53.11 Å² 6 62.56 m³·mol^-1 20.78 Å³ 0 1 Yes Yes No No DB08507 374.4 2 3 10 5 2 3.2 8 0.00715 mg/mL 3.04 -4.7 8.72 4.55 0 3 2 69.64 Å² 8 104.41 m³·mol^-1 38.83 Å³ 2 1 Yes Yes No No DB08583 374.4 1 3 5 7 4 2.5 4 0.0381 mg/mL 2.34 -4 14.71 3.8 0 4 2 92.83 Å² 4 122.31 m³·mol^-1 40.76 Å³ 4 1 Yes Yes No No DB02240 468.8 1 1 11 4 3 6.4 11 0.000967 mg/mL 5.77 -5.7 8.38 2 4 1 37.39 Å² 11 128.15 m³·mol^-1 50.91 Å³ 3 0 No No No Yes DB08364 416.4 4 6 18 8 1 2.5 14 0.0144 mg/mL 2.49 -4.5 8.4 5.57 0 8 4 132.47 Å² 14 109.78 m³·mol^-1 45.2 Å³ 1 1 Yes Yes No No DB08208 350.3 3 2 9 5 2 3.2 7 0.00659 mg/mL 3.83 -4.7 11.94 -2.8 0 4 3 70.59 Å² 6 81.98 m³·mol^-1 31.44 Å³ 2 1 Yes Yes No No DB01775 90.1 2 3 4 3 0 -1.3 2 838.0 mg/mL -1.5 0.97 13.49 -3.3 0 3 2 57.53 Å² 2 19.6 m³·mol^-1 8.1 Å³ 0 1 Yes No No No DB02724 1045.8 11 12 17 30 7 -4.1 10 -10 3.18 8.13 0 23 11 479.47 Å² 9 261.23 m³·mol^-1 98.68 Å³ 7 0 No No No Yes DB07484 269.3 3 6 9 7 1 0.4 7 0.974 mg/mL 1.1 -2.4 3.9 -4.4 -2 6 3 123.58 Å² 7 64.94 m³·mol^-1 24.95 Å³ 1 1 Yes Yes No No DB08717 234.3 2 3 3 5 2 0.5 2 3.67 mg/mL 0.24 -1.8 4.42 1.34 -1 4 2 69.64 Å² 2 63.04 m³·mol^-1 23.6 Å³ 2 1 Yes Yes No No DB01682 438.3 4 7 11 11 2 -0.7 8 0.259 mg/mL -6.1 -3.3 1.78 6.3 -1 8 3 171.8 Å² 8 98.62 m³·mol^-1 37.85 Å³ 2 1 Yes No No No DB03410 162.1 1 2 1 3 2 0.2 0 2.78 mg/mL 1.03 -1.8 5.3 -7 -1 2 1 46.53 Å² 0 43.44 m³·mol^-1 15.24 Å³ 2 1 Yes No No No DB13212 354.4 2 4 4 5 4 3.2 2 0.018 mg/mL 4.11 -4.3 9.16 -6 0 4 2 83.83 Å² 2 94.12 m³·mol^-1 34.9 Å³ 4 1 Yes Yes No No DB02712 236.2 2 2 0 5 3 0.6 0 2.63 mg/mL 0.44 -2 8.67 -4.9 0 3 2 67.43 Å² 0 54.94 m³·mol^-1 20.84 Å³ 3 1 Yes Yes No No DB07790 430.5 2 5 9 9 3 1.7 9 0.137 mg/mL 1.91 -3.5 10.61 6.25 0 7 2 111.03 Å² 8 115.35 m³·mol^-1 46.66 Å³ 3 1 Yes Yes No Yes DB08064 399.9 2 3 8 7 3 3.8 6 0.00741 mg/mL 4.4 -4.7 11.57 4.78 0 4 3 91.93 Å² 6 111.01 m³·mol^-1 41.11 Å³ 3 1 Yes Yes No Yes DB08836 476.6 1 4 10 7 3 1.8 11 0.00342 mg/mL 2.04 -5.1 3.88 5.14 -1 5 2 95.94 Å² 11 124.1 m³·mol^-1 49.28 Å³ 3 1 Yes Yes No Yes DB02637 131.1 1 5 3 5 0 0.2 2 54.2 mg/mL -0.042 -0.44 2.41 -9.9 -2 5 1 94.5 Å² 3 35.17 m³·mol^-1 9.68 Å³ 0 1 Yes No No No DB07136 496.6 4 6 15 8 2 -0.4 13 0.122 mg/mL 1.2 -3.6 1.52 9.24 -1 7 4 146.79 Å² 12 128.41 m³·mol^-1 50.67 Å³ 2 1 Yes No No No DB15557 430.7 3 3 10 3 3 5.6 6 0.00475 mg/mL 4.8 -5 14.39 -1.3 0 3 3 60.69 Å² 7 131.13 m³·mol^-1 53.36 Å³ 3 1 Yes No No Yes DB08115 229.3 1 1 5 3 2 2.0 5 0.0243 mg/mL 1.95 -4 9.23 1 2 1 52.32 Å² 5 66.53 m³·mol^-1 25.18 Å³ 2 1 Yes Yes No No DB08684 218.4 0 1 11 2 0 5.2 10 0.00471 mg/mL 4.9 -4.7 3 -1 1 1 26.3 Å² 10 62.16 m³·mol^-1 26.88 Å³ 0 1 Yes Yes Yes No DB02367 435.5 3 6 11 10 2 0.4 9 0.459 mg/mL -0.46 -3 8.71 -4.9 0 7 3 142.11 Å² 7 101.32 m³·mol^-1 43.6 Å³ 2 1 Yes No No No DB04022 603.2 8 14 17 22 3 -6.1 10 -4.8 -2 15 -5 17 10 342.33 Å² 10 118.69 m³·mol^-1 44.69 Å³ 3 0 No No No Yes DB02857 283.2 4 6 5 10 3 -1.2 2 15.3 mg/mL -2.7 -1.3 10.16 1.79 0 8 5 155.22 Å² 2 64.62 m³·mol^-1 26.02 Å³ 3 1 Yes No No No DB14144 109.1 2 1 1 2 1 0.8 0 121.0 mg/mL 0.84 0.04 10.4 5.43 0 2 2 46.25 Å² 0 32.74 m³·mol^-1 11.23 Å³ 1 1 Yes No No No DB13568 404.9 1 3 3 4 1 2.4 2 1.92 mg/mL 2.11 -2.3 2.53 -8.2 -1 4 1 57.61 Å² 6 65.69 m³·mol^-1 25.02 Å³ 1 1 No No No No DB04563 387.2 2 3 4 6 3 3.9 3 0.0252 mg/mL 1.01 -4.2 3.44 11.21 0 5 4 126.02 Å² 4 115.58 m³·mol^-1 35.98 Å³ 3 1 Yes Yes No No DB02472 270.2 5 6 6 9 3 -1.0 2 13.5 mg/mL -2.9 -1.3 11.6 1.51 0 9 5 126.65 Å² 2 70.6 m³·mol^-1 25.39 Å³ 3 1 Yes No No No DB02870 133.2 1 0 3 1 1 2.5 3 7.31 mg/mL 2.18 -1.3 4.54 0 1 1 12.03 Å² 3 45.41 m³·mol^-1 15.66 Å³ 1 1 Yes No Yes No DB04557 304.5 1 2 15 2 0 6.2 14 0.000151 mg/mL 6.59 -6.3 4.82 -1 2 1 37.3 Å² 14 99.95 m³·mol^-1 37.2 Å³ 0 0 No No No No DB02956 160.3 0 0 4 0 0 2.3 2 2.83 8.82 0 0 0 0 Å² 2 36.14 m³·mol^-1 13.31 Å³ 0 1 Yes No Yes No DB03370 342.2 2 3 7 5 2 2.5 6 0.0377 mg/mL 2.77 -4 13.88 3.53 0 3 2 81.14 Å² 6 86.58 m³·mol^-1 33.73 Å³ 2 1 Yes Yes No No DB08121 318.4 1 2 7 3 3 5.1 6 0.00112 mg/mL 5.17 -5.4 4 -4.9 -1 3 1 46.53 Å² 6 92.85 m³·mol^-1 34.71 Å³ 3 1 No Yes No Yes DB13309 309.4 0 0 6 2 3 5.1 6 0.00143 mg/mL 5.19 -5.3 9.05 1 2 0 12.47 Å² 6 96.84 m³·mol^-1 36.75 Å³ 3 1 No Yes Yes Yes DB02343 250.3 0 0 14 5 0 0.2 14 1.35 mg/mL 0.65 -2.3 -3.4 0 5 0 46.15 Å² 14 66.68 m³·mol^-1 30.5 Å³ 0 1 Yes Yes No No DB02558 400.5 3 4 13 6 2 3.1 9 0.00712 mg/mL 2.81 -4.8 3.85 -3.9 -1 4 4 95.5 Å² 9 108.8 m³·mol^-1 41.48 Å³ 2 1 Yes Yes No No DB07811 347.4 1 3 5 5 4 4.0 4 0.0333 mg/mL 3.32 -4 15.4 -0.42 0 3 1 68.02 Å² 4 112.93 m³·mol^-1 39.53 Å³ 4 1 Yes Yes No No DB03753 258.3 0 1 4 2 2 4.0 4 0.00471 mg/mL 4.09 -4.7 -7.1 0 1 0 26.3 Å² 4 72.06 m³·mol^-1 27.48 Å³ 2 1 Yes Yes Yes No DB14045 405.1 0 0 5 0 4 9.8 5 7.39e-06 mg/mL 8.47 -7.7 0 0 0 0 Å² 5 123.67 m³·mol^-1 52.01 Å³ 4 1 No No Yes No DB08038 307.4 4 3 10 6 1 0.5 7 1.34 mg/mL 0.1 -2.4 12.78 8.09 1 4 4 104.45 Å² 7 84.26 m³·mol^-1 33.09 Å³ 1 1 Yes Yes No No DB02795 152.1 1 2 3 3 1 1.4 2 2.0 mg/mL 1.47 -1.9 4.37 -4.8 -1 3 1 46.53 Å² 2 39.78 m³·mol^-1 14.99 Å³ 1 1 Yes No No No DB07518 210.3 1 3 8 4 0 2.2 7 0.721 mg/mL 2.56 -2.5 -1.2 -1 3 1 63.6 Å² 7 50.4 m³·mol^-1 22.47 Å³ 0 1 Yes Yes No No DB02108 58.1 1 0 1 2 0 -1.1 1 11.4 mg/mL -1.3 -0.71 10.13 1 2 2 49.87 Å² 1 27.55 m³·mol^-1 6.28 Å³ 0 1 Yes No No No DB04586 173.0 1 1 1 1 1 2.2 0 7.6 mg/mL 2.44 -1.4 8.16 -6.7 0 1 1 20.23 Å² 0 35.66 m³·mol^-1 13.05 Å³ 1 1 Yes No Yes No DB14176 228.2 1 2 5 3 2 2.9 4 0.135 mg/mL 3.4 -3.2 8.5 -6.1 0 2 1 46.53 Å² 4 64.68 m³·mol^-1 24.13 Å³ 2 1 Yes Yes No No DB04128 290.2 7 9 12 11 1 -1.5 6 5.52 mg/mL -3.8 -1.7 8.13 -3 0 8 7 180.58 Å² 7 71.41 m³·mol^-1 25.95 Å³ 1 1 No No No No DB02190 190.1 3 7 8 7 0 -1.1 4 7.47 mg/mL -0.37 -1.4 2.38 -10 -3 7 3 128.97 Å² 5 35.17 m³·mol^-1 14.84 Å³ 0 1 Yes No No No DB07782 353.1 4 7 8 10 1 -2.3 6 1.63 mg/mL -0.24 -2.3 1.9 1.21 -2 8 4 165.09 Å² 6 61.93 m³·mol^-1 23.87 Å³ 1 1 Yes Yes No No DB01707 440.5 2 4 22 8 0 3.4 20 0.00134 mg/mL -0.59 -5.6 1.86 -3.4 0 4 2 102.29 Å² 20 124.99 m³·mol^-1 49.54 Å³ 0 1 Yes No No No DB13208 372.5 3 5 5 5 4 1.7 2 0.359 mg/mL 1.37 -3 12.12 -2.9 0 5 3 94.83 Å² 2 102.67 m³·mol^-1 40.25 Å³ 4 1 Yes Yes No No DB04568 215.2 4 4 5 7 2 -1.9 2 30.7 mg/mL -2.4 -0.85 12.45 7.91 1 6 4 113.76 Å² 2 49.56 m³·mol^-1 20.26 Å³ 2 1 Yes No No No DB13165 323.4 1 3 2 5 3 1.4 2 0.3 mg/mL 0.88 -3 8.2 1 4 1 62.3 Å² 1 82.56 m³·mol^-1 31.25 Å³ 3 1 Yes Yes No No DB08786 183.2 1 2 4 5 1 0.4 4 10.8 mg/mL 0.42 -1.2 16.34 5.68 0 5 1 70.26 Å² 4 49.78 m³·mol^-1 19.57 Å³ 1 1 Yes Yes No No DB13917 167.2 3 2 5 3 1 1.0 3 6.28 mg/mL 0.32 -1.4 9.27 10.29 1 3 3 52.49 Å² 3 48.02 m³·mol^-1 18.29 Å³ 1 1 Yes Yes No No DB01885 178.1 4 5 5 6 1 -2.0 1 586.0 mg/mL -2.7 0.52 11.62 -3 0 5 4 107.22 Å² 1 34.78 m³·mol^-1 15.45 Å³ 1 1 Yes No No No DB07124 384.4 1 1 6 7 5 0.2 6 0.0384 mg/mL -0.0083 -4 14.34 9.5 1 7 1 97.58 Å² 6 115.73 m³·mol^-1 41.89 Å³ 5 1 Yes Yes No Yes DB06994 454.0 1 4 7 6 4 3.7 7 0.0262 mg/mL 3.64 -4.2 19.65 7.55 1 5 1 99.08 Å² 7 126.23 m³·mol^-1 46.63 Å³ 4 1 Yes Yes No Yes DB07008 374.3 0 3 5 8 5 3.4 5 0.0727 mg/mL 3.05 -3.7 6.43 0 5 0 80.52 Å² 5 109.18 m³·mol^-1 36.27 Å³ 5 1 Yes Yes No No DB02929 424.6 0 1 7 4 4 4.1 6 0.00037 mg/mL 4.03 -6.1 9.44 1 3 0 32.78 Å² 6 125.84 m³·mol^-1 49.34 Å³ 4 1 Yes Yes Yes Yes DB07740 326.4 3 5 15 5 0 3.1 10 0.048 mg/mL 2.33 -3.8 5.09 -2.7 -1 5 3 94.83 Å² 12 91.81 m³·mol^-1 36.31 Å³ 0 1 Yes Yes No No DB02093 261.1 7 8 13 10 0 -4.5 6 13.7 mg/mL -3.7 -1.3 1.49 -3.5 -2 8 7 176.78 Å² 6 46.77 m³·mol^-1 20.34 Å³ 0 1 No No No No DB02118 372.4 0 3 3 6 4 1.1 3 0.0892 mg/mL 1.08 -3.6 12.86 -4.2 0 4 0 66.92 Å² 3 97.9 m³·mol^-1 38.41 Å³ 4 1 Yes Yes No No DB08276 421.2 2 6 10 11 1 1.1 9 0.0132 mg/mL 2.73 -4.5 2.08 -0.2 -3 7 2 151.35 Å² 10 79.14 m³·mol^-1 30.9 Å³ 1 1 Yes Yes No No DB03028 162.1 1 3 2 4 2 1.3 1 3.12 mg/mL 0.77 -1.7 1.83 3.64 -1 3 2 65.98 Å² 1 41.7 m³·mol^-1 15.65 Å³ 2 1 Yes No No No DB08552 275.1 3 3 8 4 2 1.3 5 0.0373 mg/mL 2.78 -3.9 12.72 -3 0 3 3 69.56 Å² 5 69.27 m³·mol^-1 28.59 Å³ 2 1 Yes Yes No No DB03318 361.2 4 7 8 12 3 -2.4 4 2.62 mg/mL -2.4 -2.1 1.03 3.76 -2 10 5 173.72 Å² 4 89.97 m³·mol^-1 32.06 Å³ 3 1 Yes No No No DB08494 454.0 2 4 7 7 3 3.0 5 0.00693 mg/mL 3.26 -4.8 9.6 -0.87 0 5 2 109.57 Å² 5 116.38 m³·mol^-1 46.51 Å³ 3 1 Yes Yes No No DB03065 205.2 1 3 1 7 2 0.8 1 0.622 mg/mL 0.71 -2.5 8.66 1 5 2 113.51 Å² 1 74.3 m³·mol^-1 18.83 Å³ 2 1 Yes Yes No No DB13227 478.6 1 1 14 6 4 3.8 13 0.00325 mg/mL 5.17 -5.2 12.36 -3.6 0 6 1 66.38 Å² 13 133.51 m³·mol^-1 52.51 Å³ 4 0 No No No Yes DB02798 345.2 4 7 7 11 3 -3.0 4 3.16 mg/mL -5.3 -2 1.41 4.99 -1 9 4 165.84 Å² 4 76.59 m³·mol^-1 30.84 Å³ 3 1 Yes No No No DB13672 298.4 0 1 3 3 3 3.4 2 0.0303 mg/mL 3.41 -4 17.21 7.31 1 2 0 23.55 Å² 2 88.36 m³·mol^-1 32.1 Å³ 3 1 Yes Yes Yes No DB08127 204.4 0 0 2 0 1 5.0 0 0.0267 mg/mL 4.68 -3.9 0 0 0 0 Å² 2 71.23 m³·mol^-1 26.78 Å³ 1 1 Yes Yes Yes No DB07735 352.5 1 1 10 5 2 2.1 8 0.0137 mg/mL 1.59 -4.4 10.2 7.55 1 4 2 50.8 Å² 8 99.54 m³·mol^-1 39.92 Å³ 2 1 Yes Yes No No DB13304 231.3 0 2 3 5 4 0.3 0 75.2 mg/mL -0.51 -0.49 -6.6 0 5 0 43.4 Å² 3 66.2 m³·mol^-1 23.31 Å³ 4 1 Yes No No No DB07068 488.6 3 6 17 11 1 2.2 15 0.0431 mg/mL 2.24 -4 -1.4 -6.9 -1 6 3 157.33 Å² 14 118.78 m³·mol^-1 49.99 Å³ 1 1 Yes No No No DB02082 522.2 8 12 14 19 3 -5.3 8 8.9 mg/mL -5.5 -1.8 -1.9 20.4 -4 15 10 298.6 Å² 8 109.77 m³·mol^-1 40.6 Å³ 3 0 No No No Yes DB08575 270.4 0 1 5 3 3 2.9 4 0.00135 mg/mL 2.96 -5.4 10.07 5.64 0 1 3 42.82 Å² 4 80.21 m³·mol^-1 29.39 Å³ 3 1 Yes Yes No No DB08135 187.2 1 2 3 4 2 1.3 2 1.07 mg/mL 1.76 -2.2 10.51 -0.14 0 2 2 57.78 Å² 2 54.91 m³·mol^-1 19.22 Å³ 2 1 Yes Yes No No DB07634 180.2 1 2 4 3 1 2.2 3 1.17 mg/mL 2.32 -2.2 4.04 -4.9 -1 3 1 46.53 Å² 3 48.69 m³·mol^-1 18.84 Å³ 1 1 Yes Yes No No DB01529 392.5 0 1 7 4 4 3.7 6 0.0175 mg/mL 3.75 -4.4 7.77 1 3 0 32.78 Å² 6 117.37 m³·mol^-1 44.36 Å³ 4 1 Yes Yes Yes Yes DB07645 202.2 2 4 11 4 0 2.1 9 0.912 mg/mL 2.27 -2.4 4.72 -2 4 2 74.6 Å² 9 51.14 m³·mol^-1 22.61 Å³ 0 1 Yes Yes No No DB02883 291.2 3 5 6 9 2 -0.7 4 11.2 mg/mL -2 -1.4 1.34 0.011 -2 7 3 134.68 Å² 4 63.11 m³·mol^-1 25.25 Å³ 2 1 Yes No No No DB07871 319.8 0 1 3 3 3 6.4 3 0.00693 mg/mL 4.49 -4.7 12.78 -1.2 0 2 1 38.33 Å² 3 91.25 m³·mol^-1 34.64 Å³ 3 1 Yes Yes Yes No DB03683 189.2 2 4 8 5 0 0.4 5 15.5 mg/mL 0.58 -1.1 4.39 -5.7 -1 4 2 77.84 Å² 5 45.75 m³·mol^-1 18.93 Å³ 0 1 Yes Yes No No DB02971 162.2 3 2 7 5 0 -4.1 6 159.0 mg/mL -4.4 -0.01 2.45 9.75 1 5 3 98.57 Å² 6 39.61 m³·mol^-1 17.03 Å³ 0 1 Yes No No No DB07489 348.8 2 1 4 4 3 5.6 4 0.000674 mg/mL 5.51 -5.8 12.12 1.4 0 3 3 69.26 Å² 4 99.5 m³·mol^-1 34 Å³ 3 1 No Yes No No DB08491 391.4 2 4 8 7 3 1.6 6 0.041 mg/mL 1.56 -4 8.89 -4.1 0 5 2 101.93 Å² 6 98.79 m³·mol^-1 38.47 Å³ 3 1 Yes Yes No Yes DB00212 630.8 4 7 20 10 4 4.0 16 0.0213 mg/mL 2.37 -4.5 12.32 6.74 1 7 5 161.48 Å² 16 169.6 m³·mol^-1 68.38 Å³ 4 0 No No No Yes DB04488 487.5 5 8 17 13 2 -3.4 13 0.392 mg/mL -4.1 -3.1 3 8.14 -1 10 4 211.75 Å² 13 122.37 m³·mol^-1 47.24 Å³ 2 0 Yes No No No DB03008 200.1 4 4 5 5 1 -1.3 1 256.0 mg/mL -1.6 0.11 11.61 -3.6 0 5 4 90.15 Å² 1 34.63 m³·mol^-1 15.4 Å³ 1 1 Yes No No No DB07958 274.3 2 3 7 5 2 1.7 6 0.0502 mg/mL 1.86 -3.7 4.6 -3.2 -1 3 3 96.18 Å² 6 75.7 m³·mol^-1 29.83 Å³ 2 1 Yes Yes No No DB02596 505.2 7 12 14 17 3 -5.8 8 4.29 mg/mL -6.2 -2.1 0.97 4.93 -4 14 7 269.9 Å² 8 98.17 m³·mol^-1 39.94 Å³ 3 0 No No No Yes DB07763 318.3 1 2 3 5 3 3.6 3 0.0145 mg/mL 4.04 -4.3 14.26 -9.4 0 3 1 58.64 Å² 3 78.28 m³·mol^-1 28.43 Å³ 3 1 Yes Yes No No DB03454 124.1 2 2 2 2 1 1.5 0 36.7 mg/mL 1.88 -0.53 9.59 -6.3 0 2 2 40.46 Å² 0 35.06 m³·mol^-1 12.73 Å³ 1 1 Yes No No No DB13770 224.3 2 3 4 5 1 1.9 4 1.77 mg/mL 1.59 -2.1 7.14 -1 3 2 75.27 Å² 4 58.05 m³·mol^-1 22.71 Å³ 1 1 Yes Yes No No DB07861 420.5 3 4 8 6 4 4.2 6 0.000431 mg/mL 3.67 -6 8.69 -5.5 0 4 3 95.5 Å² 5 114.8 m³·mol^-1 43.4 Å³ 4 1 Yes Yes No No DB01463 215.3 1 0 3 1 3 3.3 3 0.00295 mg/mL 3.21 -4.9 10.56 1 1 1 12.03 Å² 3 67.64 m³·mol^-1 26.13 Å³ 3 1 Yes Yes Yes No DB03780 161.2 1 2 0 4 2 1.9 0 1.67 mg/mL 0.5 -2 11.42 5.79 0 3 2 67.48 Å² 0 46.19 m³·mol^-1 15.71 Å³ 2 1 Yes No No No DB08706 374.4 2 3 7 6 3 3.6 5 0.0349 mg/mL 3.08 -4 3.88 -2.3 -1 5 2 91.9 Å² 5 95.7 m³·mol^-1 36.62 Å³ 3 1 Yes Yes No No DB03308 146.2 3 2 5 4 0 -0.1 3 58.6 mg/mL -0.57 -0.4 8.9 7.89 1 3 3 75.35 Å² 3 37.76 m³·mol^-1 15.61 Å³ 0 1 Yes No No No DB03258 467.2 6 10 13 16 2 -3.9 8 11.8 mg/mL -3.6 -1.6 0.95 -0.05 -3 12 6 247.97 Å² 8 85.65 m³·mol^-1 35.21 Å³ 2 0 No No No No DB02168 199.0 0 3 0 4 2 1.1 0 8.73 mg/mL 0.64 -1.4 8.5 2.11 0 3 1 54.46 Å² 0 41.67 m³·mol^-1 14.2 Å³ 2 1 Yes No No No DB04346 150.1 4 4 4 5 1 -2.4 0 766.0 mg/mL -1.6 0.71 9.16 -4 0 5 4 90.15 Å² 0 30.49 m³·mol^-1 13.33 Å³ 1 1 Yes No No No DB02991 248.3 1 0 3 2 1 3.1 4 0.0353 mg/mL 3.59 -3.8 6.11 0 2 1 38.38 Å² 4 62.02 m³·mol^-1 22.82 Å³ 1 1 Yes Yes Yes No DB07034 343.3 3 5 9 8 3 2.4 6 0.0829 mg/mL 1.57 -3.6 2.96 1.56 -2 8 3 125.65 Å² 6 84.63 m³·mol^-1 34.2 Å³ 3 1 Yes Yes No Yes DB03832 288.4 1 3 13 5 0 2.7 12 0.00634 mg/mL -1.5 -4.7 4.22 -7.1 0 3 1 63.6 Å² 12 89.43 m³·mol^-1 33.75 Å³ 0 1 Yes No No No DB03587 72.1 0 2 1 2 0 -0.3 0 180.0 mg/mL 0.2 0.4 16.38 -8 0 2 0 34.14 Å² 1 17.05 m³·mol^-1 6.42 Å³ 0 1 Yes No Yes No DB07213 427.5 1 4 6 8 6 2.5 5 0.018 mg/mL 2.43 -4.4 9.7 9.07 1 5 4 109.51 Å² 5 126.16 m³·mol^-1 48.29 Å³ 6 1 Yes Yes No No DB07516 252.7 2 4 6 4 1 2.2 1 0.0692 mg/mL 1.96 -3.6 3.28 -6.8 -1 4 2 74.6 Å² 4 65.43 m³·mol^-1 23.76 Å³ 1 1 Yes Yes No No DB13631 608.7 0 2 10 11 6 4.0 10 0.0113 mg/mL 3.53 -4.7 16.65 7.03 1 8 1 117.78 Å² 10 161.42 m³·mol^-1 66.18 Å³ 6 1 No No No Yes DB08776 225.3 2 3 2 5 2 0.5 1 0.241 mg/mL 0.12 -3 10.69 -1.9 0 3 2 71.09 Å² 1 56.85 m³·mol^-1 22.56 Å³ 2 1 Yes Yes No No DB03092 176.2 5 5 6 5 1 -2.8 1 412.0 mg/mL -3 0.37 12.65 -2.8 0 5 5 101.15 Å² 1 40.23 m³·mol^-1 16.56 Å³ 1 1 Yes No No No DB02843 260.1 6 7 9 9 1 -3.6 3 32.3 mg/mL -3.1 -0.91 1.16 -3 -2 8 6 156.91 Å² 3 46.8 m³·mol^-1 20.72 Å³ 1 1 No No No No DB13460 377.8 0 3 10 6 2 3.8 10 0.0153 mg/mL 3.69 -4.4 3.24 0 4 0 74.72 Å² 10 96.21 m³·mol^-1 39.04 Å³ 2 1 Yes Yes No No DB02113 134.1 0 3 0 4 2 0.5 0 29.3 mg/mL -0.21 -0.66 9.84 4.55 0 3 1 54.46 Å² 0 37.8 m³·mol^-1 12.98 Å³ 2 1 Yes No No No DB04527 148.1 3 4 3 6 0 -4.1 3 97.1 mg/mL -5 -0.18 1.76 7.89 0 5 4 126.64 Å² 3 29.69 m³·mol^-1 12.51 Å³ 0 1 Yes No No No DB04425 255.2 5 5 6 9 2 -1.4 3 1.98 mg/mL -3 -2.1 10.61 3.58 0 8 6 152.56 Å² 3 69.86 m³·mol^-1 23.72 Å³ 2 1 No No No No DB06935 234.2 1 2 3 2 2 3.2 2 0.0288 mg/mL 3.56 -3.9 3.92 -1 2 1 37.3 Å² 2 58.88 m³·mol^-1 21.49 Å³ 2 1 Yes Yes Yes No DB04585 190.0 5 5 9 6 0 -3.6 5 1.17 mg/mL -5 -2.2 1.84 9.52 -1 6 5 124.01 Å² 5 41.47 m³·mol^-1 19 Å³ 0 1 Yes No No No DB04153 337.3 6 7 16 10 0 -4.7 11 5.27 mg/mL -5.5 -1.8 1.79 9.31 -1 8 6 179.05 Å² 11 75.2 m³·mol^-1 32.23 Å³ 0 0 No No No No DB03627 136.2 0 0 0 0 3 3.8 0 0.00491 mg/mL 2.89 -4.4 0 0 0 0 Å² 0 42.2 m³·mol^-1 16.61 Å³ 3 1 Yes No Yes No DB01891 455.5 4 4 16 8 2 3.2 12 0.00941 mg/mL 2.73 -4.7 12.46 -2.8 0 4 4 116.76 Å² 12 124.52 m³·mol^-1 48.58 Å³ 2 1 Yes Yes No No DB13457 273.3 0 0 2 2 2 3.1 3 0.302 mg/mL 3.41 -3 7.2 1 2 0 12.47 Å² 3 68.49 m³·mol^-1 26.8 Å³ 2 1 Yes Yes Yes No DB08020 326.4 2 2 5 4 4 3.6 3 0.0128 mg/mL 3.99 -4.4 9.31 -4.1 0 4 2 58.92 Å² 3 92.06 m³·mol^-1 35.48 Å³ 4 1 Yes Yes No No DB03937 200.1 4 6 9 7 0 -3.2 5 23.7 mg/mL -2.4 -0.93 1.48 -3.6 -2 6 4 124.29 Å² 5 36.29 m³·mol^-1 15.41 Å³ 0 1 Yes No No No DB03379 154.1 3 5 6 5 0 -2.1 3 27.4 mg/mL -1.5 -0.75 1.8 -2 5 3 94.83 Å² 3 28.09 m³·mol^-1 11.81 Å³ 0 1 Yes No No No DB04658 175.2 5 4 4 5 2 -2.4 0 733.0 mg/mL -2.1 0.62 12.13 8.57 1 5 5 92.95 Å² 0 39.07 m³·mol^-1 16.66 Å³ 2 1 Yes No No No DB14031 204.2 0 3 3 6 4 0.6 3 10.1 mg/mL 1.7 -1.3 8.48 1 6 0 47.7 Å² 3 59.74 m³·mol^-1 20.89 Å³ 4 1 Yes Yes No No DB03021 883.0 2 9 18 17 4 4.5 15 0.0132 mg/mL 5.08 -4.8 14.03 4.36 0 12 2 226.99 Å² 16 251.67 m³·mol^-1 94.72 Å³ 4 0 No No No Yes DB01520 249.4 0 0 2 1 3 3.9 2 0.0313 mg/mL 4.4 -3.9 10.44 1 1 0 3.24 Å² 2 74.54 m³·mol^-1 29.28 Å³ 3 1 Yes Yes Yes No DB03417 427.5 5 5 14 12 1 -2.1 10 -3.6 3.43 11.57 0 8 5 183.45 Å² 9 109.01 m³·mol^-1 44.39 Å³ 1 1 Yes No No No DB06871 282.4 2 2 2 2 4 3.9 0 0.00218 mg/mL 4.02 -5.1 9.79 -3 0 2 2 40.46 Å² 0 84.5 m³·mol^-1 32.7 Å³ 4 1 Yes Yes No No DB02132 441.6 1 4 5 6 3 5.5 4 0.0101 mg/mL 3.55 -4.6 3.41 -7.4 -1 4 1 77.92 Å² 4 95.13 m³·mol^-1 36.5 Å³ 3 1 Yes Yes No No DB07874 323.4 1 1 3 5 3 2.0 3 0.0167 mg/mL 2.63 -4.3 18.23 6.58 0 4 1 67.92 Å² 3 93.34 m³·mol^-1 36.02 Å³ 3 1 Yes Yes No No DB08945 1215.8 4 6 18 11 2 4.5 14 0.0047 mg/mL 6.74 -5.4 2.02 -3.9 -2 9 4 160.49 Å² 14 198.51 m³·mol^-1 77.53 Å³ 2 0 No No No No DB03652 194.1 5 6 6 7 1 -2.3 1 295.0 mg/mL -2.6 0.18 3.21 -3.7 -1 7 5 127.45 Å² 1 35.79 m³·mol^-1 16.37 Å³ 1 1 Yes No No No DB01706 233.5 0 3 0 4 2 2.0 0 1.6 mg/mL 1.54 -2.2 8.25 1.87 0 3 1 54.46 Å² 0 47.17 m³·mol^-1 16.72 Å³ 2 1 Yes No No No DB02731 382.8 1 2 5 2 1 2.9 4 4.63 mg/mL 2.35 -1.9 3.62 -1 2 1 37.3 Å² 4 48.99 m³·mol^-1 21.08 Å³ 1 1 Yes Yes Yes No DB02075 346.2 5 7 8 11 3 -4.9 4 3.77 mg/mL -3.5 -2 1.5 8.62 -1 9 7 176.5 Å² 4 76.81 m³·mol^-1 29.26 Å³ 3 1 No No No No DB01467 223.3 1 0 5 3 1 2.4 5 0.413 mg/mL 2.45 -2.7 9.93 1 3 1 44.48 Å² 5 66.27 m³·mol^-1 26.07 Å³ 1 1 Yes Yes No No DB02645 250.2 4 4 9 7 2 -2.0 5 421.0 mg/mL -2.4 0.23 12.21 -3 0 7 4 111.91 Å² 5 54.28 m³·mol^-1 24.4 Å³ 2 1 Yes No No No DB07875 490.9 3 4 9 8 4 3.6 6 0.00312 mg/mL 1.99 -5.2 11.57 4.78 0 5 3 101.98 Å² 6 123.81 m³·mol^-1 47.88 Å³ 4 1 Yes No No Yes DB03182 811.5 10 16 29 25 3 -5.7 20 3.91 mg/mL -6.4 -2.3 0.83 4.93 -5 18 10 383.86 Å² 20 165.56 m³·mol^-1 68.73 Å³ 3 0 No No No Yes DB07776 222.2 0 1 1 2 3 2.3 1 0.00819 mg/mL 2.97 -4.4 15.63 -5.4 0 2 0 26.3 Å² 1 66.97 m³·mol^-1 23.79 Å³ 3 1 Yes Yes Yes No DB07260 282.4 2 0 6 3 3 3.5 6 0.0126 mg/mL 3.11 -4.4 10.56 1 3 2 33.29 Å² 6 87.26 m³·mol^-1 33.32 Å³ 3 1 Yes Yes Yes Yes DB02191 240.3 0 1 0 3 4 2.3 0 1.07 mg/mL 2.1 -2.4 12.44 3.68 0 2 1 36.1 Å² 0 71.22 m³·mol^-1 27.17 Å³ 4 1 Yes Yes Yes No DB08362 384.4 3 5 6 9 4 2.7 6 0.035 mg/mL 3.3 -4 11.45 0.62 0 7 3 120.03 Å² 5 119.92 m³·mol^-1 40.06 Å³ 4 1 Yes Yes No No DB03420 334.3 7 6 11 11 1 -3.5 7 -5.9 3.35 12.11 0 10 7 200.72 Å² 6 74.73 m³·mol^-1 32.04 Å³ 1 0 No No No No DB02443 483.5 4 6 12 12 2 -2.9 11 0.103 mg/mL -3.7 -3.7 1.02 8.74 0 11 3 195.66 Å² 11 136.94 m³·mol^-1 46.28 Å³ 2 0 No No No No DB13755 1253.9 6 8 17 12 2 4.0 11 0.00907 mg/mL 6.4 -5.1 1.83 -1.4 -2 8 6 191 Å² 11 211.93 m³·mol^-1 82.3 Å³ 2 0 No No No No DB03728 156.6 1 2 2 2 1 2.0 1 1.1 mg/mL 2.23 -2.2 4.07 -1 2 1 37.3 Å² 1 38.12 m³·mol^-1 14.26 Å³ 1 1 Yes No Yes No DB08660 272.2 4 6 4 6 3 2.5 0 0.549 mg/mL 3.65 -2.7 7.41 -5.6 -1 6 4 115.06 Å² 0 69.07 m³·mol^-1 25.08 Å³ 3 1 Yes Yes No No DB07274 414.5 1 2 7 6 5 4.7 6 0.0018 mg/mL 3.85 -5.4 15.5 5.89 0 4 1 69.68 Å² 6 116.78 m³·mol^-1 44.48 Å³ 5 1 Yes Yes No Yes DB04604 392.1 4 5 5 8 3 -0.6 2 3.61 mg/mL -0.35 -2 12.46 6.56 0 7 4 126.65 Å² 2 78.73 m³·mol^-1 31.07 Å³ 3 1 Yes Yes No No DB03622 331.4 3 4 5 7 3 0.9 4 0.521 mg/mL -1.7 -2.8 -0.54 5.72 0 6 3 102.23 Å² 4 87.16 m³·mol^-1 33.87 Å³ 3 1 Yes No No No DB03909 505.2 7 12 14 17 3 -5.8 8 4.45 mg/mL -6.6 -2.1 1.38 5 -3 14 7 269.9 Å² 8 98.17 m³·mol^-1 39.97 Å³ 3 0 No No No Yes DB07397 467.5 3 5 6 10 5 2.1 5 0.0202 mg/mL 0.79 -4.4 7.43 0.67 0 6 4 151.98 Å² 5 121.61 m³·mol^-1 47.15 Å³ 5 1 Yes Yes No No DB01962 261.2 4 5 8 7 1 -3.0 5 1.93 mg/mL -1.5 -2.1 1.38 9.46 -2 6 4 130.08 Å² 5 57.97 m³·mol^-1 22.7 Å³ 1 1 Yes No No No DB11385 458.5 2 5 7 9 4 0.7 6 0.00345 mg/mL -4.2 -5.2 2.89 -0.85 0 5 2 136.51 Å² 7 126.35 m³·mol^-1 42.47 Å³ 4 1 Yes No No Yes DB11594 334.6 0 0 15 2 1 7.5 15 4.8e-06 mg/mL 2.55 -7.9 -4.9 1 1 0 9.23 Å² 15 117.14 m³·mol^-1 44.63 Å³ 1 1 Yes Yes No No DB13969 298.6 0 0 16 1 0 8.2 16 5.77e-06 mg/mL 3.12 -7.8 1 0 0 0 Å² 16 109.66 m³·mol^-1 42.9 Å³ 0 1 Yes Yes No No DB07268 321.3 4 4 6 7 3 3.0 5 0.0726 mg/mL 4.05 -3.6 9.63 5.12 0 6 4 113.16 Å² 5 91.01 m³·mol^-1 33.51 Å³ 3 1 Yes Yes No No DB07653 345.4 1 4 4 6 4 5.0 5 0.055 mg/mL 3.34 -3.8 4.68 2.09 -1 5 2 88.25 Å² 5 98.26 m³·mol^-1 35.37 Å³ 4 1 Yes Yes No No DB04408 659.6 4 5 11 13 7 2.0 8 0.0267 mg/mL 3.58 -4.4 9.52 8.1 1 11 4 174.77 Å² 8 167.38 m³·mol^-1 67.23 Å³ 7 0 No No No Yes DB13401 795.0 5 6 13 14 8 2.1 8 0.0608 mg/mL 3.01 -4.1 7.15 -3 0 13 5 192.06 Å² 8 197.98 m³·mol^-1 86.59 Å³ 8 0 No No No Yes DB02068 118.2 2 2 5 3 0 -2.7 4 10.3 mg/mL -2.4 -1.2 4.65 10.21 0 2 2 64.94 Å² 4 41.35 m³·mol^-1 12.99 Å³ 0 1 Yes No No No DB13238 115.2 1 0 4 1 0 2.0 4 3.29 mg/mL 2 -1.5 10.43 1 1 1 26.02 Å² 4 37.41 m³·mol^-1 15.63 Å³ 0 1 Yes No Yes No DB13556 560.6 3 8 10 13 4 3.1 9 0.0389 mg/mL -0.16 -4.2 -1.6 -0.6 -2 11 3 171.13 Å² 8 141.93 m³·mol^-1 54.34 Å³ 4 0 No No No Yes DB13590 280.3 4 7 12 9 0 -4.1 9 16.3 mg/mL -5.8 -1.6 2.98 6.58 -1 8 4 150.59 Å² 18 71.69 m³·mol^-1 25.99 Å³ 0 0 No No No No DB07084 417.5 1 1 2 8 3 2.1 1 0.0188 mg/mL 2.12 -4.4 14.48 -3.6 0 7 1 84.48 Å² 1 110.98 m³·mol^-1 45.33 Å³ 3 1 Yes Yes No No DB02455 434.5 4 4 8 7 4 4.2 4 0.00357 mg/mL 3.39 -5.1 3.46 -1.8 -2 5 4 107.89 Å² 3 134.59 m³·mol^-1 45.02 Å³ 4 1 Yes No No No DB07896 168.1 3 4 5 4 1 0.4 2 7.69 mg/mL 0.59 -1.3 3.3 -4.1 -1 4 3 77.76 Å² 2 40.68 m³·mol^-1 15.63 Å³ 1 1 Yes Yes No No DB13478 233.3 1 1 3 2 2 3.4 2 0.354 mg/mL 3.07 -2.8 10.23 9.16 1 2 1 23.47 Å² 2 72.28 m³·mol^-1 27.89 Å³ 2 1 Yes Yes Yes No DB03816 185.2 2 2 6 3 0 -1.4 5 21.6 mg/mL -1.1 -0.93 1.95 9.5 0 3 2 63.32 Å² 5 37.76 m³·mol^-1 15.77 Å³ 0 1 Yes No No No DB04170 343.0 4 6 11 8 0 -1.9 7 10.1 mg/mL -0.5 -1.5 1.78 -3.2 -2 6 4 133.52 Å² 7 57.8 m³·mol^-1 24.12 Å³ 0 1 Yes No No No DB07765 450.5 2 6 7 11 4 0.5 6 0.242 mg/mL 0.75 -3.3 15.87 3 0 9 2 153.45 Å² 6 125.89 m³·mol^-1 47.89 Å³ 4 1 Yes Yes No Yes DB07602 411.5 4 5 11 8 3 -0.4 9 0.0157 mg/mL 0.12 -4.4 1.76 9.14 0 7 4 130.23 Å² 9 113.53 m³·mol^-1 42.83 Å³ 3 1 Yes Yes No Yes DB03363 662.4 7 12 17 20 5 -5.1 11 2.12 mg/mL -9.9 -2.5 1.86 5 -1 15 6 295.07 Å² 11 142.2 m³·mol^-1 58.98 Å³ 5 0 No No No Yes DB08265 300.1 1 4 3 5 3 4.3 2 0.038 mg/mL 2.92 -3.9 6.76 2.08 -1 4 1 72.19 Å² 1 76.7 m³·mol^-1 30.5 Å³ 3 1 Yes Yes No No DB03777 412.5 1 2 6 6 5 3.1 6 0.00824 mg/mL 2.58 -4.7 9.99 9.39 1 3 2 70.13 Å² 6 122.21 m³·mol^-1 45.48 Å³ 5 1 Yes Yes No Yes DB07072 419.4 1 2 2 5 4 2.0 3 0.0274 mg/mL 2.38 -4.2 9.87 1 4 1 59.97 Å² 3 94.99 m³·mol^-1 37.24 Å³ 4 1 Yes Yes No No DB01465 195.3 1 0 4 3 1 1.6 4 1.25 mg/mL 1.49 -2.2 9.91 1 3 1 44.48 Å² 4 56.63 m³·mol^-1 22 Å³ 1 1 Yes Yes No No DB03087 141.2 0 1 2 1 1 2.4 2 0.667 mg/mL 2.44 -2.3 3.34 0 1 0 12.89 Å² 2 39.51 m³·mol^-1 15.76 Å³ 1 1 Yes No Yes No DB07103 199.2 1 2 5 3 1 0.9 4 1.67 mg/mL 1.15 -2.1 2.2 -4.8 -1 3 0 49.36 Å² 4 49.93 m³·mol^-1 19.62 Å³ 1 1 Yes Yes No No DB07359 458.6 1 5 7 7 4 4.2 6 0.0219 mg/mL 4.65 -4.3 8.2 1.73 0 5 1 85.59 Å² 6 121.77 m³·mol^-1 45.44 Å³ 4 1 Yes Yes No Yes DB02434 170.2 1 2 5 2 1 1.7 4 0.38 mg/mL 2.41 -2.6 4.94 -8 -1 2 1 37.3 Å² 4 43.61 m³·mol^-1 17.66 Å³ 1 1 Yes Yes Yes No DB03412 147.2 2 3 5 4 0 -2.0 5 101.0 mg/mL -2.9 -0.16 2.46 9.53 0 4 3 83.55 Å² 5 36.15 m³·mol^-1 15.55 Å³ 0 1 Yes No No No DB04347 172.1 3 5 4 5 1 -1.3 0 137.0 mg/mL -1 -0.1 3.21 -3.3 -1 5 3 94.83 Å² 1 38.19 m³·mol^-1 14.91 Å³ 1 1 Yes No No No DB08304 413.6 1 4 3 7 4 1.7 3 0.241 mg/mL 1.47 -3.2 9.57 5.91 0 5 1 86.79 Å² 2 105.24 m³·mol^-1 43.03 Å³ 4 1 Yes Yes No No DB13821 440.5 2 9 9 12 4 -0.7 6 0.867 mg/mL -1.6 -2.7 2.88 -0.36 -1 9 2 156.09 Å² 7 115.42 m³·mol^-1 40.1 Å³ 4 1 Yes No No Yes DB08063 384.4 1 2 6 5 4 4.3 5 0.00138 mg/mL 3.74 -5.4 11.72 -4.1 0 4 1 58.64 Å² 6 113.73 m³·mol^-1 41.64 Å³ 4 1 Yes Yes No Yes DB02100 194.2 4 4 6 6 1 -2.0 2 862.0 mg/mL -2.3 0.65 12.21 -3 0 6 4 99.38 Å² 2 40.67 m³·mol^-1 18.07 Å³ 1 1 Yes No No No DB03691 364.4 4 5 15 7 1 1.8 11 0.149 mg/mL 1.48 -3.4 4 -3.4 -1 5 4 115.73 Å² 11 96.53 m³·mol^-1 39.79 Å³ 1 1 Yes Yes No No DB03721 309.3 7 8 12 10 1 -3.4 5 227.0 mg/mL -3.6 -0.13 3 -1.3 -1 9 7 176.78 Å² 5 63.78 m³·mol^-1 28.19 Å³ 1 1 No No No No DB03453 446.5 2 2 10 7 3 3.1 10 0.00858 mg/mL 2.63 -4.7 12.4 11.87 1 5 3 108.51 Å² 9 133.33 m³·mol^-1 50.57 Å³ 3 1 Yes No No Yes DB02481 135.2 1 1 3 2 1 1.0 2 3.97 mg/mL 0.87 -1.5 16.11 -0.96 0 1 1 29.1 Å² 2 39.48 m³·mol^-1 14.42 Å³ 1 1 Yes No Yes No DB03211 164.1 2 4 6 4 0 -1.2 3 15.4 mg/mL -1 -1 1.8 -4.5 -1 4 2 74.6 Å² 4 36.29 m³·mol^-1 13.91 Å³ 0 1 Yes No No No DB07454 371.1 2 4 5 6 1 2.1 4 0.0041 mg/mL 2.71 -5 11.83 -4 0 4 2 95.15 Å² 5 72.71 m³·mol^-1 27.04 Å³ 1 1 Yes Yes No No DB08723 383.3 0 1 8 5 3 4.6 8 0.0112 mg/mL 4.47 -4.5 2.77 0 3 0 56.85 Å² 8 98.65 m³·mol^-1 40.55 Å³ 3 1 Yes Yes No Yes DB07269 448.4 4 5 14 8 2 -0.6 11 0.0227 mg/mL 1.29 -4.3 1.53 9.49 -1 6 4 138.95 Å² 11 116.95 m³·mol^-1 46.14 Å³ 2 1 Yes Yes No No DB13514 255.3 1 3 3 4 3 2.7 2 1.03 mg/mL 2.94 -2.4 3.63 2.24 -1 3 1 59.42 Å² 2 70.02 m³·mol^-1 26.86 Å³ 3 1 Yes Yes No No DB01785 246.1 3 5 8 7 0 -1.1 5 6.54 mg/mL 0.3 -1.6 1.77 -2 5 3 113.29 Å² 5 49.13 m³·mol^-1 19.19 Å³ 0 1 Yes Yes No No DB08705 367.2 1 3 3 4 3 4.9 3 0.00567 mg/mL 3.11 -4.8 6.87 -5.4 -1 3 2 73.12 Å² 2 92.76 m³·mol^-1 33.75 Å³ 3 1 Yes Yes No No DB07498 277.2 1 6 6 8 2 1.7 5 0.199 mg/mL 2.53 -3.1 4.06 -2.6 -1 6 1 122.04 Å² 6 79.34 m³·mol^-1 26.72 Å³ 2 1 Yes Yes No No DB08296 302.2 2 6 9 8 1 0.7 7 0.987 mg/mL 1.39 -2.5 1.81 -2 6 1 132.48 Å² 8 67.9 m³·mol^-1 26.9 Å³ 1 1 Yes Yes No No DB06951 315.3 3 6 9 7 1 1.3 7 0.519 mg/mL 1.71 -2.8 3.15 -2 6 3 120.77 Å² 6 73.94 m³·mol^-1 29.73 Å³ 1 1 Yes Yes No No DB13663 270.7 2 4 2 6 1 -0.3 2 0.905 mg/mL -0.21 -2.5 8.59 0 4 2 120.32 Å² 2 55.18 m³·mol^-1 22.59 Å³ 1 1 Yes Yes No No DB08231 228.4 1 2 13 2 0 6.0 12 0.00172 mg/mL 5.37 -5.1 4.95 -1 2 1 37.3 Å² 12 67.88 m³·mol^-1 30.1 Å³ 0 0 No Yes No No DB07719 385.4 3 5 8 9 2 0.5 5 0.11 mg/mL -2.7 -3.6 -3.4 12.08 -1 6 3 128.53 Å² 4 94.6 m³·mol^-1 39.04 Å³ 2 1 Yes No No No DB02545 496.6 0 2 10 5 4 6.8 8 0.000233 mg/mL 7.21 -6.3 4.82 0 3 0 49.85 Å² 9 151.19 m³·mol^-1 57.45 Å³ 4 1 No No No Yes DB04798 244.3 2 3 5 5 1 0.5 4 0.0394 mg/mL -0.25 -3.9 2.29 8.96 -1 4 2 100.89 Å² 4 83.64 m³·mol^-1 24.44 Å³ 1 1 Yes Yes No No DB07110 193.3 1 0 2 1 2 2.6 2 0.0256 mg/mL 2.67 -3.9 10.35 1 1 1 12.03 Å² 2 56.3 m³·mol^-1 21.13 Å³ 2 1 Yes Yes Yes No DB01931 258.1 1 3 2 4 2 3.9 1 0.156 mg/mL 3.08 -3.2 3.69 0.38 -1 4 2 70.42 Å² 1 58.45 m³·mol^-1 22.69 Å³ 2 1 Yes Yes No No DB06979 313.5 1 4 14 5 1 5.8 13 0.0027 mg/mL 5.43 -5.1 2.96 -1.1 -1 4 2 78.87 Å² 13 87.73 m³·mol^-1 36.85 Å³ 1 0 No Yes No No DB13456 814.0 3 7 17 16 3 2.6 14 0.0935 mg/mL 3.19 -3.9 12.71 7.9 1 13 3 206.05 Å² 14 206.51 m³·mol^-1 85.96 Å³ 3 0 No No No Yes DB01055 198.2 2 4 3 6 1 -1.6 3 13.1 mg/mL -3 -1.2 1.94 8.88 0 6 3 103.86 Å² 3 48.66 m³·mol^-1 18.2 Å³ 1 1 Yes No No No DB02121 87.1 1 1 2 2 0 -0.0 2 216.0 mg/mL 0.11 0.39 16.96 -0.87 0 1 1 43.09 Å² 2 23.69 m³·mol^-1 9.61 Å³ 0 1 Yes No No No DB13171 356.5 2 3 21 4 0 6.2 19 0.00151 mg/mL 5.61 -5.4 13.62 -3 0 3 2 66.76 Å² 19 104.43 m³·mol^-1 44.79 Å³ 0 0 No No No No DB07859 337.8 1 1 3 3 4 4.2 3 0.000843 mg/mL 4.07 -5.6 14.63 10.02 1 2 2 40.71 Å² 3 110.17 m³·mol^-1 37.02 Å³ 4 1 Yes Yes No No DB07073 266.4 0 2 1 4 3 2.3 1 0.557 mg/mL 2.11 -2.7 16.31 1.18 0 4 0 42.43 Å² 1 70.9 m³·mol^-1 28.85 Å³ 3 1 Yes Yes No No DB07940 414.3 1 1 3 2 4 5.5 3 0.000587 mg/mL 5.58 -5.8 8.87 1 2 1 24.92 Å² 3 105.21 m³·mol^-1 39.44 Å³ 4 1 No Yes Yes No DB02551 372.5 3 1 5 5 4 3.0 3 0.00538 mg/mL 3.08 -4.8 12.15 11.23 2 4 4 91 Å² 4 125.34 m³·mol^-1 42.89 Å³ 4 1 Yes Yes No No DB07315 330.8 3 3 7 5 3 2.3 4 0.0347 mg/mL 2.29 -4 11.71 -3 0 3 4 85.35 Å² 4 90.14 m³·mol^-1 34.98 Å³ 3 1 Yes Yes No No DB13567 446.5 4 7 13 8 2 4.2 8 0.0678 mg/mL 5 -3.8 3.46 -4.7 -2 8 4 141.36 Å² 9 121.2 m³·mol^-1 46.75 Å³ 2 1 No Yes No No DB01927 164.2 0 2 0 2 1 1.5 0 1.69 mg/mL 2.61 -2 -7.4 0 2 0 34.14 Å² 0 48.46 m³·mol^-1 17.93 Å³ 1 1 Yes Yes Yes No DB11455 327.3 2 2 6 3 2 4.1 5 0.00411 mg/mL 4.58 -4.9 3.65 -2.5 -1 3 2 49.33 Å² 5 76.36 m³·mol^-1 28.89 Å³ 2 1 Yes Yes No No DB03439 163.2 4 3 3 5 1 -2.3 0 722.0 mg/mL -2 0.65 11.32 8.56 1 5 4 95.94 Å² 0 36.04 m³·mol^-1 15.74 Å³ 1 1 Yes No No No DB07502 322.1 3 4 4 5 3 2.9 1 0.453 mg/mL 3.25 -2.8 7.44 -0.96 0 4 3 86.72 Å² 1 72.16 m³·mol^-1 27.03 Å³ 3 1 Yes Yes No No DB06855 342.4 2 2 6 6 3 3.1 4 0.00657 mg/mL 2.8 -4.8 9.29 8.59 1 4 3 112.58 Å² 5 125.5 m³·mol^-1 36.52 Å³ 3 1 Yes Yes No No DB03654 179.3 1 1 6 2 0 0.4 6 1.6 mg/mL 0.68 -2 15.99 7.58 1 2 1 43.09 Å² 6 49.33 m³·mol^-1 19.47 Å³ 0 1 Yes Yes No No DB01888 471.6 3 4 7 9 4 3.1 7 0.00934 mg/mL 2.85 -4.7 17.55 10.45 1 7 3 117.65 Å² 6 142.5 m³·mol^-1 53.04 Å³ 4 1 Yes No No Yes DB13523 383.5 2 3 9 8 2 0.9 8 0.285 mg/mL 0.55 -3.1 10.06 7.77 1 6 2 110.96 Å² 8 99.51 m³·mol^-1 39.87 Å³ 2 1 Yes Yes No No DB01811 149.1 2 2 2 3 2 1.3 0 5.78 mg/mL 1.46 -1.4 8.72 -6.3 0 2 3 56.25 Å² 0 41.11 m³·mol^-1 14.74 Å³ 2 1 Yes No No No DB03947 150.1 4 5 8 5 0 -2.6 4 678.0 mg/mL -2.6 0.65 10.57 -3 0 5 4 97.99 Å² 4 31.6 m³·mol^-1 13.58 Å³ 0 1 Yes No No No DB01434 272.4 0 2 0 2 4 2.4 0 0.0454 mg/mL 3.63 -3.8 19.19 -4.7 0 2 0 34.14 Å² 0 79.13 m³·mol^-1 31.54 Å³ 4 1 Yes Yes Yes No DB08635 354.4 1 4 9 6 2 4.3 8 0.00174 mg/mL 3.9 -5.3 4.69 5.46 -1 5 1 86.36 Å² 9 103.41 m³·mol^-1 39.61 Å³ 2 1 Yes Yes No No DB08108 468.5 3 7 12 9 3 2.8 11 0.00825 mg/mL 2.91 -4.8 2.97 -4.9 -2 8 3 153.79 Å² 9 117.73 m³·mol^-1 47.14 Å³ 3 1 Yes Yes No Yes DB07935 292.3 0 3 2 5 3 3.0 4 0.0158 mg/mL 2.78 -4.3 14.33 2.41 0 3 1 85.49 Å² 2 78.56 m³·mol^-1 27.81 Å³ 3 1 Yes Yes No No DB02346 468.5 7 8 20 12 2 -0.3 13 16.9 mg/mL -1.2 -1.4 11.86 -3 0 11 7 195.6 Å² 13 105.56 m³·mol^-1 47.46 Å³ 2 0 No No No No DB03031 539.8 2 3 14 6 5 6.6 13 0.000133 mg/mL 5.88 -6.6 9.91 4.63 0 4 2 78.51 Å² 12 155.04 m³·mol^-1 63.68 Å³ 5 0 No No No Yes DB03298 174.1 2 3 4 4 1 0.2 2 7.64 mg/mL 1.02 -1.4 1.79 -2 3 2 66.76 Å² 2 38.91 m³·mol^-1 14.19 Å³ 1 1 Yes No No No DB02517 147.1 3 4 6 5 0 -3.5 4 80.6 mg/mL -3.2 -0.26 1.88 9.54 -1 5 3 100.62 Å² 4 31.29 m³·mol^-1 13.19 Å³ 0 1 Yes No No No DB04227 290.3 6 6 10 9 1 -5.0 4 47.6 mg/mL -6.1 -0.79 3.17 9.21 0 8 6 162.34 Å² 5 65.77 m³·mol^-1 27.17 Å³ 1 1 No No No No DB13436 305.4 1 2 9 4 2 1.5 8 0.567 mg/mL 2.25 -2.7 15.12 8.06 1 4 1 49.77 Å² 8 88.48 m³·mol^-1 35.15 Å³ 2 1 Yes Yes No No DB11291 234.3 0 1 8 2 1 4.9 8 0.00206 mg/mL 5 -5.1 -6.9 0 1 0 26.3 Å² 8 70.23 m³·mol^-1 27.92 Å³ 1 1 Yes Yes Yes No DB02912 823.6 9 15 29 24 3 -5.1 21 4.27 mg/mL -5.4 -2.3 0.83 4.89 -4 17 9 363.63 Å² 21 176.83 m³·mol^-1 74.07 Å³ 3 0 No No No Yes DB03305 173.2 3 2 6 5 0 -3.6 5 -2.9 2.53 12.82 1 5 4 99.2 Å² 5 55.12 m³·mol^-1 18.49 Å³ 0 1 Yes No No No DB08335 235.3 1 2 6 4 1 3.0 5 0.0506 mg/mL 3.27 -3.7 9 2.32 0 3 1 58.89 Å² 5 65.85 m³·mol^-1 25.78 Å³ 1 1 Yes Yes No No DB01859 601.3 9 13 21 20 2 -6.1 13 -4.1 1.06 3.56 -4 16 10 318.88 Å² 13 125.91 m³·mol^-1 48.76 Å³ 2 0 No No No No DB04217 99.1 2 2 3 3 0 -3.0 2 1.5 mg/mL -3 -1.8 1.66 8.3 0 3 2 63.32 Å² 1 23.33 m³·mol^-1 9.09 Å³ 0 1 Yes No No No DB04608 328.3 2 3 2 5 5 3.4 1 0.00468 mg/mL 3.15 -4.8 8.13 -5.6 0 3 3 82.19 Å² 1 93.85 m³·mol^-1 34.46 Å³ 5 1 Yes Yes No No DB02556 165.2 1 2 2 3 1 -0.5 3 4.14 mg/mL -1.2 -1.6 2.47 9.45 0 3 2 63.32 Å² 3 45.12 m³·mol^-1 17.13 Å³ 1 1 Yes No No No DB08223 477.6 3 5 16 9 3 1.1 13 0.108 mg/mL 0.74 -3.6 14.06 -0.73 0 5 3 128.95 Å² 12 121.72 m³·mol^-1 49.62 Å³ 3 1 Yes Yes No Yes DB02402 282.3 2 2 3 6 3 2.3 3 0.347 mg/mL 2.38 -2.9 16.48 7.28 1 5 2 96.28 Å² 3 81.16 m³·mol^-1 28.89 Å³ 3 1 Yes Yes No No DB03759 252.1 0 6 0 10 2 2.2 0 0.0912 mg/mL 0.51 -3.4 9.53 -6.2 0 6 2 144.48 Å² 2 57.58 m³·mol^-1 20.02 Å³ 2 1 Yes Yes No No DB03335 139.0 1 1 2 1 0 0.7 1 61.8 mg/mL 0.75 -0.35 14.73 -2.9 0 1 1 20.23 Å² 1 25.01 m³·mol^-1 10.23 Å³ 0 1 Yes No Yes No DB04547 779.0 6 6 25 12 4 4.4 19 0.000848 mg/mL 4.04 -6 11.61 -3.7 0 8 6 175.32 Å² 19 207.37 m³·mol^-1 85.52 Å³ 4 0 No No No Yes DB02189 475.2 5 10 12 16 3 -3.7 8 3.05 mg/mL -3.8 -2.2 0.9 4.95 -4 12 5 238.67 Å² 8 93.51 m³·mol^-1 36.29 Å³ 3 0 No No No Yes DB04600 449.3 1 5 6 9 3 2.3 7 0.144 mg/mL 1.37 -3.5 10.2 1.8 0 7 1 127.13 Å² 6 115.59 m³·mol^-1 38.52 Å³ 3 1 Yes Yes No Yes DB03526 362.4 2 4 6 7 2 1.2 6 0.119 mg/mL 1.09 -3.5 8.17 -4.8 0 5 2 115.56 Å² 5 81.77 m³·mol^-1 34.36 Å³ 2 1 Yes Yes No No DB08703 424.5 1 2 5 5 6 4.3 4 0.00579 mg/mL 4.59 -4.9 15.46 0.48 0 4 1 63.82 Å² 4 126.33 m³·mol^-1 48.27 Å³ 6 1 Yes Yes No No DB02084 472.4 3 6 9 10 4 3.7 7 0.0118 mg/mL 0.78 -4.6 3.86 11.53 -1 9 4 188.27 Å² 8 168.86 m³·mol^-1 48.61 Å³ 4 1 Yes No No Yes DB02779 228.4 0 0 11 1 0 5.8 11 1.17e-05 mg/mL 0.91 -7.4 1 0 0 0 Å² 11 86.58 m³·mol^-1 32.51 Å³ 0 1 Yes Yes No No DB03024 170.2 1 2 3 3 1 0.9 3 2.37 mg/mL 0.83 -1.9 14.42 4.69 0 3 1 55.98 Å² 3 44.57 m³·mol^-1 17.44 Å³ 1 1 Yes Yes No No DB03900 74.1 1 1 1 1 0 0.5 0 154.0 mg/mL 0.54 0.32 18.09 -1.4 0 1 1 20.23 Å² 0 22.07 m³·mol^-1 8.94 Å³ 0 1 Yes No Yes No DB14202 252.4 0 1 2 3 3 2.6 2 0.393 mg/mL 2.54 -2.8 1.32 0 3 0 25.36 Å² 2 64.74 m³·mol^-1 26.49 Å³ 3 1 Yes Yes Yes No DB13871 281.3 1 3 4 6 2 1.3 5 0.901 mg/mL 1.57 -2.5 9.26 3.58 0 4 2 84.08 Å² 5 74.53 m³·mol^-1 29.48 Å³ 2 1 Yes Yes No No DB03015 271.2 5 4 6 9 3 -2.7 2 5.27 mg/mL -6.7 -1.8 7.03 -3 1 7 6 134.21 Å² 2 61.7 m³·mol^-1 25.68 Å³ 3 1 No No No No DB04470 324.4 2 2 6 6 3 3.0 4 0.00757 mg/mL 2.6 -4.7 9.16 10.6 1 4 3 112.58 Å² 5 125.28 m³·mol^-1 36.52 Å³ 3 1 Yes Yes No No DB08284 452.3 1 2 6 5 3 3.4 5 0.00254 mg/mL 4.39 -5.2 10.88 -1.8 0 3 1 58.64 Å² 5 106.14 m³·mol^-1 38.63 Å³ 3 1 Yes Yes No No DB04554 506.1 6 10 11 15 3 -3.6 6 2.76 mg/mL -3.7 -2.3 1.77 4.07 -2 12 6 232.6 Å² 6 92.57 m³·mol^-1 37.74 Å³ 3 0 No No No Yes DB01699 129.2 2 2 4 3 0 0.1 3 52.4 mg/mL -2.1 -0.39 4.6 7.06 0 3 2 63.32 Å² 3 35.89 m³·mol^-1 13.58 Å³ 0 1 Yes No No No DB08130 475.2 3 2 6 6 3 3.2 6 0.0636 mg/mL 2.7 -3.9 9.21 11.75 1 5 3 89 Å² 6 112.2 m³·mol^-1 37.8 Å³ 3 1 Yes Yes No Yes DB03503 341.4 4 4 9 10 1 -0.8 6 0.503 mg/mL -3.7 -2.8 3.32 11.64 0 8 5 157.84 Å² 6 95.31 m³·mol^-1 34.31 Å³ 1 1 Yes No No No DB03659 73.1 1 0 2 1 0 0.5 2 80.7 mg/mL 0.7 0.04 10.21 1 1 1 26.02 Å² 2 23.79 m³·mol^-1 9.66 Å³ 0 1 Yes No Yes No DB14706 568.0 3 3 36 4 0 14.4 33 3.66e-05 mg/mL 11.96 -7.2 13.83 -1 0 3 3 69.56 Å² 33 174.02 m³·mol^-1 77.97 Å³ 0 0 No No No No DB07469 292.3 1 2 2 4 4 2.3 1 0.194 mg/mL 2.88 -3.2 11.55 2.35 0 4 1 52.9 Å² 1 87.25 m³·mol^-1 31.65 Å³ 4 1 Yes Yes No No DB02058 335.4 1 2 4 5 4 2.1 3 0.105 mg/mL 2.33 -3.5 12.32 3.33 0 3 1 52.65 Å² 3 99.11 m³·mol^-1 37.09 Å³ 4 1 Yes Yes No No DB02131 157.3 1 1 7 2 0 2.8 6 0.762 mg/mL 2.22 -2.3 16.79 -0.99 0 1 1 29.1 Å² 6 46.97 m³·mol^-1 19.45 Å³ 0 1 Yes No Yes No DB08212 382.4 3 4 8 7 3 2.3 6 0.0132 mg/mL 2.93 -4.5 9.81 -0.85 0 5 3 107.27 Å² 5 106.99 m³·mol^-1 38.65 Å³ 3 1 Yes Yes No No DB02368 217.2 4 4 9 7 0 -1.3 6 3.57 mg/mL -1.9 -1.8 3.87 -1.1 -1 4 4 121.52 Å² 6 50.77 m³·mol^-1 21.5 Å³ 0 1 Yes No No No DB07155 286.4 1 2 4 4 3 2.0 3 0.31 mg/mL 2.26 -3 13.96 -0.59 0 2 1 49.41 Å² 3 82.53 m³·mol^-1 31.43 Å³ 3 1 Yes Yes No No DB13251 153.2 3 2 4 3 1 -0.2 2 17.2 mg/mL -0.32 -0.95 9.64 8.98 1 3 3 66.48 Å² 2 42.47 m³·mol^-1 16.16 Å³ 1 1 Yes No No No DB02361 167.2 2 2 5 3 0 -2.6 4 19.3 mg/mL -2.3 -0.94 2.15 9.04 0 3 2 63.32 Å² 4 41.01 m³·mol^-1 16.09 Å³ 0 1 Yes No No No DB07817 444.5 2 5 7 9 4 1.8 5 0.17 mg/mL 2.63 -3.4 10.1 6.42 0 6 2 107.53 Å² 4 117.39 m³·mol^-1 45.7 Å³ 4 1 Yes Yes No No DB07337 375.8 2 4 4 7 4 3.9 5 0.0137 mg/mL 4.42 -4.4 12.39 5.08 0 6 3 116.3 Å² 4 106.56 m³·mol^-1 37.74 Å³ 4 1 Yes Yes No No DB03319 227.2 2 4 4 6 1 -0.3 4 4.29 mg/mL -1.1 -1.8 1.98 8.89 -1 5 2 112.41 Å² 4 67.95 m³·mol^-1 22.33 Å³ 1 1 Yes No No No DB07111 344.5 2 3 16 3 0 5.1 13 0.00124 mg/mL 5.52 -5.4 4.64 -2.9 -1 3 2 57.53 Å² 14 112.9 m³·mol^-1 39.57 Å³ 0 0 No Yes No No DB04323 265.3 5 4 8 8 1 -6.3 6 18.5 mg/mL -6 -1.2 1.13 9.29 0 8 5 147.9 Å² 6 68.48 m³·mol^-1 24.88 Å³ 1 1 Yes No No No DB06859 394.9 2 1 11 7 2 3.1 11 0.00957 mg/mL 2.89 -4.6 9.85 1 6 3 100.67 Å² 10 127.27 m³·mol^-1 41.87 Å³ 2 1 Yes Yes No No DB13769 298.4 0 0 8 2 2 4.0 8 2.63e-05 mg/mL 0.2 -7.2 -4.3 1 1 0 9.23 Å² 8 105.34 m³·mol^-1 35.9 Å³ 2 1 Yes Yes Yes No DB08056 314.4 1 2 3 4 4 5.0 3 0.00403 mg/mL 3.82 -4.9 15.9 6.74 0 3 1 42.22 Å² 3 98.08 m³·mol^-1 35.29 Å³ 4 1 Yes Yes No No DB13303 405.4 2 4 11 9 2 1.9 11 0.0539 mg/mL 2.38 -3.9 7.39 -4.1 -1 5 2 128.03 Å² 11 103.35 m³·mol^-1 41.89 Å³ 2 1 Yes Yes No No DB13550 269.4 1 0 8 2 2 4.1 8 0.00162 mg/mL 4.12 -5.2 10.54 1 2 1 21.26 Å² 8 84.49 m³·mol^-1 32.32 Å³ 2 1 Yes Yes Yes No DB07330 286.4 1 2 4 5 3 1.8 4 0.339 mg/mL 1.4 -2.9 10.7 9.56 1 3 2 75.01 Å² 4 83.49 m³·mol^-1 33.5 Å³ 3 1 Yes Yes No No DB04491 166.2 0 1 4 3 0 1.0 4 7.09 mg/mL 1.52 -1.4 -7.8 0 1 0 35.53 Å² 4 39.87 m³·mol^-1 16.67 Å³ 0 1 Yes No Yes No DB13572 145.2 1 1 4 3 0 1.5 4 8.38 mg/mL 1.69 -1.2 15.93 0 1 1 52.32 Å² 4 38.94 m³·mol^-1 16.06 Å³ 0 1 Yes No No No DB08146 289.3 1 3 2 5 4 2.7 2 0.222 mg/mL 3.09 -3.1 15.82 4.48 0 5 1 67.93 Å² 2 91.09 m³·mol^-1 31.41 Å³ 4 1 Yes Yes No No DB13824 400.5 2 4 13 6 2 1.3 13 0.0149 mg/mL 2.59 -4.4 13.99 -2.9 0 5 2 93.06 Å² 11 111.36 m³·mol^-1 43.51 Å³ 2 1 Yes Yes No No DB13957 350.3 0 1 5 4 2 4.7 5 0.000115 mg/mL 4.99 -6.5 -1.9 0 3 0 41.9 Å² 5 89.8 m³·mol^-1 33.53 Å³ 2 1 Yes Yes No No DB04759 374.4 2 4 8 6 3 3.1 6 0.00751 mg/mL 3.45 -4.7 13.34 -2.8 0 4 2 83.98 Å² 6 109.24 m³·mol^-1 41.81 Å³ 3 1 Yes Yes No Yes DB08203 301.3 2 2 5 7 3 0.6 5 0.546 mg/mL 1.33 -2.7 16.77 5.98 0 6 2 101.21 Å² 5 86.2 m³·mol^-1 32.48 Å³ 3 1 Yes Yes No No DB01905 283.3 2 2 4 6 3 1.7 2 0.0802 mg/mL 1.29 -3.6 9.08 10.59 1 4 4 109.75 Å² 3 100.99 m³·mol^-1 30.73 Å³ 3 1 Yes Yes No No DB08834 499.7 4 6 11 7 4 3.5 7 0.00748 mg/mL 1.1 -4.8 -0.8 -0.32 -1 6 4 123.93 Å² 7 130.68 m³·mol^-1 56.75 Å³ 4 1 Yes No No Yes DB03764 156.1 2 2 4 4 1 1.0 2 13.4 mg/mL 1.13 -1.1 9.9 -4.3 0 4 2 58.92 Å² 2 37.83 m³·mol^-1 14.4 Å³ 1 1 Yes No No No DB07561 322.4 2 3 7 5 2 4.3 5 0.00543 mg/mL 3.11 -4.8 6.39 -3.2 -1 4 2 82.35 Å² 5 94.77 m³·mol^-1 35.26 Å³ 2 1 Yes Yes No No DB14208 388.5 3 5 11 7 3 0.3 8 0.214 mg/mL -0.18 -3.3 3.13 8.05 -1 6 3 106.94 Å² 8 101.67 m³·mol^-1 40.37 Å³ 3 1 Yes Yes No Yes DB08503 311.3 5 4 6 7 3 -0.4 2 27.9 mg/mL 0.078 -1 12.07 4.17 0 7 5 111.41 Å² 2 86.24 m³·mol^-1 31.4 Å³ 3 1 Yes Yes No No DB07157 450.4 4 5 14 9 2 -0.4 11 0.0552 mg/mL 1.61 -3.9 1 9.46 -1 6 4 148.18 Å² 11 113.21 m³·mol^-1 45.14 Å³ 2 1 Yes Yes No No DB02891 189.2 0 2 0 3 3 3.0 0 1.6 mg/mL 1.16 -2.1 0.84 0 2 0 30.19 Å² 0 64.88 m³·mol^-1 18.84 Å³ 3 1 Yes Yes Yes No DB04793 382.4 2 0 6 8 4 1.0 4 0.0524 mg/mL 1.1 -3.9 11.89 2 8 4 136.66 Å² 6 123.25 m³·mol^-1 40.17 Å³ 4 1 Yes Yes No Yes DB03266 100.1 0 2 4 2 0 -0.5 4 64.0 mg/mL -0.27 -0.19 14.48 -6.6 0 2 0 34.14 Å² 4 26.29 m³·mol^-1 10.33 Å³ 0 1 Yes No Yes No DB08238 223.2 2 3 2 4 2 1.2 1 0.644 mg/mL 1.09 -2.5 -2.2 3.58 -1 4 2 80.39 Å² 1 57.83 m³·mol^-1 21.72 Å³ 2 1 Yes Yes No No DB02141 282.4 2 0 8 4 1 2.3 8 0.0203 mg/mL 2.67 -4.1 10.89 2 4 4 99.74 Å² 8 102.73 m³·mol^-1 31.17 Å³ 1 1 Yes Yes No No DB01895 462.3 6 10 13 16 3 -6.6 9 2.59 mg/mL -5.9 -2.2 0.76 7.49 -1 13 6 255.46 Å² 9 97.11 m³·mol^-1 40.2 Å³ 3 0 No No No Yes DB02017 362.3 7 8 11 11 3 -4.5 4 38.6 mg/mL -4.2 -0.97 11.98 5.56 0 10 7 177.89 Å² 4 78.13 m³·mol^-1 33.51 Å³ 3 1 No No No No DB02512 340.1 7 10 16 12 0 -5.4 9 13.6 mg/mL -3.5 -1.4 1.01 -3.5 -4 10 7 211.28 Å² 9 59.31 m³·mol^-1 25.23 Å³ 0 0 No No No No DB08248 402.5 2 5 6 9 4 3.2 6 0.0197 mg/mL 2.98 -4.3 8.93 2.38 0 7 3 135.88 Å² 6 104.7 m³·mol^-1 42.03 Å³ 4 1 Yes Yes No Yes DB07053 476.4 1 3 11 7 4 5.7 11 0.0122 mg/mL 5.37 -4.6 3.96 -2.7 -1 5 1 86.72 Å² 11 117.62 m³·mol^-1 46.02 Å³ 4 0 No Yes No Yes DB02465 370.5 0 1 16 2 0 6.8 16 0.00038 mg/mL 6.83 -6 -8.5 0 1 0 26.3 Å² 16 112.68 m³·mol^-1 42.22 Å³ 0 0 No No No No DB06870 312.4 1 2 3 2 4 2.9 2 0.0199 mg/mL 3.5 -4.2 18.9 -0.14 0 2 1 37.3 Å² 2 95.42 m³·mol^-1 37.02 Å³ 4 1 Yes Yes Yes No DB03537 305.3 4 5 8 8 2 -3.0 5 0.457 mg/mL -3.2 -2.8 3.28 7.49 0 7 4 136.45 Å² 5 77.47 m³·mol^-1 30.33 Å³ 2 1 Yes No No No DB02495 299.3 2 4 7 7 3 2.6 6 0.775 mg/mL 1.15 -2.6 9.43 0.8 0 5 3 91.54 Å² 6 85.06 m³·mol^-1 31.23 Å³ 3 1 Yes Yes No Yes DB08261 330.3 3 4 7 6 3 2.5 4 0.337 mg/mL 2.82 -3 9.5 -3.4 0 5 3 96.22 Å² 4 87.96 m³·mol^-1 33.78 Å³ 3 1 Yes Yes No No DB01772 409.4 4 4 8 7 4 1.9 6 0.0455 mg/mL 1.32 -4 9.47 3.7 0 5 4 103.59 Å² 6 110.9 m³·mol^-1 42.09 Å³ 4 1 Yes Yes No Yes DB07261 453.5 2 5 5 8 5 2.2 5 0.0293 mg/mL 1.37 -4.2 8.65 7.08 1 6 2 118.28 Å² 4 117.35 m³·mol^-1 46.94 Å³ 5 1 Yes Yes No No DB07163 310.3 3 1 4 5 4 1.6 4 0.092 mg/mL 1.25 -3.5 10.44 9.54 1 3 4 82.94 Å² 4 90.12 m³·mol^-1 32.38 Å³ 4 1 Yes Yes No No DB02167 117.1 1 2 3 3 0 -2.0 2 774.0 mg/mL -2.5 0.82 1.96 9.97 0 3 1 40.54 Å² 2 30.57 m³·mol^-1 12.32 Å³ 0 1 Yes No No No DB14207 435.5 2 5 12 6 3 3.8 9 0.00447 mg/mL 3.34 -5 1.76 -4.7 -2 5 2 94.91 Å² 9 116.03 m³·mol^-1 47.35 Å³ 3 1 Yes Yes No Yes DB04003 619.6 6 8 19 13 3 1.5 14 0.00145 mg/mL 0.57 -5.6 1.6 -0.89 -3 10 6 214.58 Å² 14 155.33 m³·mol^-1 62.53 Å³ 3 0 No No No Yes DB04361 44.1 0 0 0 2 0 0.9 0 3.97 mg/mL -0.028 -1 1.08 0 2 1 36.21 Å² 0 10.96 m³·mol^-1 4.31 Å³ 0 1 Yes No Yes No DB06965 298.4 1 2 11 3 1 4.0 10 0.0373 mg/mL 4.27 -3.9 1.96 -1 2 1 46.53 Å² 10 83.3 m³·mol^-1 33.69 Å³ 1 1 Yes Yes No No DB02499 162.1 5 3 6 7 0 -5.0 4 11.7 mg/mL -3.7 -1.1 1.82 10.05 0 7 5 133.96 Å² 3 46.38 m³·mol^-1 14.94 Å³ 0 1 Yes No No No DB03594 69.1 0 2 0 3 1 -0.0 0 569.0 mg/mL -0.41 0.92 9 2.47 0 2 1 41.57 Å² 0 18.92 m³·mol^-1 5.94 Å³ 1 1 Yes No No No DB07786 424.9 2 4 8 7 4 3.3 7 0.0436 mg/mL 3.53 -4 13.88 3.53 0 4 2 107.17 Å² 7 123.54 m³·mol^-1 43.94 Å³ 4 1 Yes Yes No Yes DB02996 162.2 1 2 6 2 0 1.7 4 1.8 mg/mL 2.17 -2 4.91 -9.6 -1 2 2 37.3 Å² 4 43.4 m³·mol^-1 17.75 Å³ 0 1 Yes Yes Yes No DB02855 385.5 4 6 15 9 1 0.4 10 8.23 mg/mL -0.29 -1.7 3.86 -2.3 -1 6 4 136.04 Å² 10 96.75 m³·mol^-1 40.28 Å³ 1 1 Yes Yes No No DB08292 324.8 2 4 2 5 2 3.4 0 0.122 mg/mL 4.03 -3.4 7.03 -4.3 0 4 2 83.83 Å² 0 84.12 m³·mol^-1 31.33 Å³ 2 1 Yes Yes No No DB08752 405.5 2 3 8 8 3 1.8 6 0.678 mg/mL 0.21 -2.8 8.49 7.37 1 5 2 97.7 Å² 5 110.43 m³·mol^-1 44.7 Å³ 3 1 Yes Yes No No DB04145 109.1 1 2 2 2 1 -0.0 1 312.0 mg/mL -0.012 0.46 14.69 4.73 0 2 1 33.12 Å² 1 30.72 m³·mol^-1 11.23 Å³ 1 1 Yes No Yes No DB04659 407.5 5 7 12 9 2 0.3 7 1.9 mg/mL -2 -2.3 -3.4 0.072 -1 8 5 156.88 Å² 7 93.82 m³·mol^-1 38.02 Å³ 2 1 Yes No No No DB03199 599.6 4 7 11 12 5 3.5 7 0.431 mg/mL 3.11 -3.1 9.22 8.32 1 11 4 172.29 Å² 7 153.3 m³·mol^-1 62.42 Å³ 5 0 No No No Yes DB07621 174.2 1 1 2 3 2 0.4 2 1.76 mg/mL 0.51 -2 8.06 1 2 1 52.05 Å² 2 49.78 m³·mol^-1 18.83 Å³ 2 1 Yes Yes No No DB02751 117.1 3 2 3 5 0 -1.5 3 18.7 mg/mL -3.2 -0.8 3.25 11.78 0 5 3 101.7 Å² 2 26.43 m³·mol^-1 10.57 Å³ 0 1 Yes No No No DB02982 238.4 1 1 13 1 0 5.9 11 0.00021 mg/mL 5.42 -6 16.84 -2 0 1 1 20.23 Å² 12 79.58 m³·mol^-1 32.54 Å³ 0 0 No Yes No No DB04508 208.2 3 3 5 5 1 -1.8 2 21.6 mg/mL -0.8 -0.98 11.65 -3.7 0 5 3 79.15 Å² 2 47.67 m³·mol^-1 19.31 Å³ 1 1 Yes No No No DB02143 117.1 3 1 3 4 0 -0.6 2 10.1 mg/mL -0.18 -1.1 14.82 10.3 1 4 3 70.64 Å² 1 41.77 m³·mol^-1 12.38 Å³ 0 1 Yes No No No DB02152 467.5 2 3 3 8 8 2.7 2 0.0597 mg/mL 3.48 -3.9 10.71 -1.6 0 4 2 94.72 Å² 2 126.12 m³·mol^-1 48.96 Å³ 8 1 Yes Yes No No DB02427 339.4 2 2 5 7 3 2.4 5 0.213 mg/mL 2.56 -3.2 18.54 7.4 1 7 2 99.52 Å² 5 100.43 m³·mol^-1 35.65 Å³ 3 1 Yes Yes No No DB04705 402.7 2 2 7 2 4 6.7 5 0.000244 mg/mL 5.64 -6.2 18.2 -1 0 2 2 40.46 Å² 5 122.45 m³·mol^-1 51.11 Å³ 4 1 No No No No DB01792 653.4 7 13 16 22 5 -4.2 10 -6.4 0.83 4.88 -3 16 8 320.7 Å² 10 133.73 m³·mol^-1 52.77 Å³ 5 0 No No No Yes DB02818 325.1 2 4 4 7 1 -1.4 3 6.5 mg/mL -3 -1.7 0.99 8.64 0 5 3 112.73 Å² 3 57.99 m³·mol^-1 23.05 Å³ 1 1 Yes No No No DB13320 264.3 2 4 3 6 2 0.7 3 0.312 mg/mL 0.9 -2.9 7.03 2.02 0 5 2 97.97 Å² 2 69.24 m³·mol^-1 25.96 Å³ 2 1 Yes Yes No No DB03612 853.6 10 16 31 25 3 -5.9 22 4.07 mg/mL -6.1 -2.3 0.82 4.95 -4 18 10 383.86 Å² 22 183.03 m³·mol^-1 74.71 Å³ 3 0 No No No Yes DB01643 322.2 3 6 7 10 2 -0.3 4 6.78 mg/mL -1.2 -1.7 1.23 -3.2 -2 7 4 145.63 Å² 4 66.28 m³·mol^-1 27.56 Å³ 2 1 Yes No No No DB13383 311.9 1 1 3 1 0 1.8 2 0.564 mg/mL 1.79 -2.7 14.16 -3.2 0 1 1 20.23 Å² 2 43.39 m³·mol^-1 17.31 Å³ 0 1 Yes No Yes No DB08708 361.4 1 3 3 5 4 4.4 4 0.0119 mg/mL 4.46 -4.5 18.45 1.84 0 4 1 55.11 Å² 4 116.59 m³·mol^-1 35.02 Å³ 4 1 Yes Yes No No DB07552 254.7 2 4 5 6 1 2.8 6 0.296 mg/mL 1.43 -2.9 9.15 7.38 1 6 2 84.93 Å² 4 66.27 m³·mol^-1 25.97 Å³ 1 1 Yes Yes No No DB01447 176.2 1 0 1 3 2 1.1 1 0.468 mg/mL 1.88 -2.6 7.24 1 3 1 47.61 Å² 1 50.17 m³·mol^-1 18.92 Å³ 2 1 Yes Yes No No DB02633 774.2 7 14 12 18 6 4.9 9 0.0168 mg/mL -1.1 -4.7 -5.6 0.78 -3 18 7 298.03 Å² 9 185.03 m³·mol^-1 73.04 Å³ 6 0 No No No Yes DB03382 137.2 2 3 3 4 0 -4.1 3 470.0 mg/mL -4.3 0.54 1.4 8.82 -1 4 3 80.39 Å² 3 27.64 m³·mol^-1 12.09 Å³ 0 1 Yes No No No DB03497 185.2 3 5 6 7 0 -4.4 4 40.7 mg/mL -2.6 -0.66 -2.1 8.59 -1 6 3 126.92 Å² 4 32.03 m³·mol^-1 14.9 Å³ 0 1 Yes No No No DB03517 105.1 0 2 1 2 0 1.3 2 67.9 mg/mL 0.39 -0.26 4.36 -1 2 0 40.13 Å² 2 35.96 m³·mol^-1 9.75 Å³ 0 1 Yes No No No DB07964 398.5 2 4 8 7 2 1.6 6 0.0168 mg/mL 1.82 -4.4 8.7 -4.9 0 5 2 95.94 Å² 5 101.33 m³·mol^-1 40.54 Å³ 2 1 Yes Yes No No DB07125 326.3 3 5 8 7 3 2.1 6 0.073 mg/mL 0.92 -3.6 3.71 4.48 -1 6 3 99.75 Å² 6 101.79 m³·mol^-1 34.33 Å³ 3 1 Yes Yes No Yes DB07664 425.4 4 4 6 9 3 2.1 5 0.00875 mg/mL 2.57 -4.7 8.96 -1.6 0 6 4 140.95 Å² 4 106.51 m³·mol^-1 38.94 Å³ 3 1 Yes Yes No No DB04189 246.3 5 4 11 8 0 -4.1 10 0.658 mg/mL -5.5 -2.6 1.72 12.15 0 8 6 148.53 Å² 9 69.48 m³·mol^-1 25.05 Å³ 0 1 No No No No DB07823 237.3 1 4 3 5 3 0.9 2 13.4 mg/mL 0.45 -1.2 3.72 -6.1 -1 4 1 74.68 Å² 2 57 m³·mol^-1 23.11 Å³ 3 1 Yes Yes No No DB13639 148.1 2 6 3 6 0 -0.1 3 94.8 mg/mL -1.8 -0.43 2.72 -4.3 -2 6 2 120.72 Å² 3 47.89 m³·mol^-1 10.83 Å³ 0 1 Yes No No No DB02057 186.2 2 3 4 6 1 -1.3 3 24.5 mg/mL -2.3 -0.88 1.56 7.8 -1 5 3 109.58 Å² 3 44 m³·mol^-1 17.1 Å³ 1 1 Yes No No No DB03976 140.1 2 3 4 4 0 -0.7 2 29.6 mg/mL 0.13 -0.68 1.78 -2 3 2 66.76 Å² 2 28.3 m³·mol^-1 11.61 Å³ 0 1 Yes No No No DB03248 184.1 3 5 7 6 0 -1.0 4 22.1 mg/mL -0.073 -0.92 1.14 -3 5 3 104.06 Å² 4 34.24 m³·mol^-1 14.38 Å³ 0 1 Yes No No No DB07704 335.4 1 3 4 7 4 3.6 4 0.0289 mg/mL 2.16 -4.1 11.09 4.05 0 5 3 105.39 Å² 4 95.9 m³·mol^-1 35.54 Å³ 4 1 Yes Yes No No DB07145 433.5 2 4 8 7 4 3.2 6 0.00414 mg/mL 2.97 -5 8.72 5.02 0 5 2 91.76 Å² 6 120.08 m³·mol^-1 47.66 Å³ 4 1 Yes Yes No Yes DB07946 443.9 4 1 11 7 2 2.9 11 2.64 13.21 6.93 0 6 4 114.76 Å² 10 108.3 m³·mol^-1 41.89 Å³ 2 1 Yes Yes No No DB08470 239.2 0 2 2 3 3 3.4 2 0.0992 mg/mL 3.09 -3.4 9.48 2.25 0 2 1 41.57 Å² 2 89.65 m³·mol^-1 24.73 Å³ 3 1 Yes Yes No No DB02910 893.7 9 15 34 24 3 -2.6 26 3.47 mg/mL -4.1 -2.4 0.83 4.95 -4 17 9 363.63 Å² 26 199.84 m³·mol^-1 84.6 Å³ 3 0 No No No Yes DB02224 304.3 5 6 6 7 3 1.4 1 1.16 mg/mL 1.82 -2.4 7.8 -3.9 0 7 5 127.45 Å² 1 74.61 m³·mol^-1 29.03 Å³ 3 1 Yes Yes No No DB03394 326.4 2 2 21 8 0 -2.0 19 1.55 mg/mL -1.5 -2.3 14.82 -2.7 0 8 2 95.84 Å² 19 80.81 m³·mol^-1 37.93 Å³ 0 1 Yes No No No DB13793 294.4 0 1 1 3 5 3.0 1 0.175 mg/mL 2.74 -3.2 19.25 6.3 0 2 0 25.24 Å² 1 87.05 m³·mol^-1 33.67 Å³ 5 1 Yes Yes Yes No DB03256 473.4 6 8 13 14 3 0.5 9 -3.8 3.21 4.66 -2 12 7 215.55 Å² 9 126.46 m³·mol^-1 44.63 Å³ 3 0 No No No Yes DB08833 499.7 4 6 11 7 4 3.5 7 0.00748 mg/mL 0.81 -4.8 -0.99 0.18 -1 6 4 123.93 Å² 7 130.68 m³·mol^-1 56.64 Å³ 4 1 Yes No No Yes DB13471 476.6 2 3 8 7 7 2.8 4 0.162 mg/mL 2.24 -3.5 10.29 9.51 1 5 2 86.38 Å² 5 131.33 m³·mol^-1 51.16 Å³ 7 1 Yes No No No DB08027 381.9 2 1 10 5 2 3.0 8 0.0223 mg/mL 3.4 -4.2 13.65 7.8 1 2 2 57.51 Å² 8 107.09 m³·mol^-1 42.25 Å³ 2 1 Yes Yes No No DB03285 256.3 3 4 6 4 2 3.1 2 0.0551 mg/mL 3.63 -3.7 7.11 -6.4 -1 4 3 77.76 Å² 3 72.82 m³·mol^-1 26.66 Å³ 2 1 Yes Yes No No DB02227 162.1 3 4 4 5 1 -1.4 1 692.0 mg/mL -1.6 0.63 3.53 -3.2 -1 5 3 86.99 Å² 1 33.66 m³·mol^-1 14.78 Å³ 1 1 Yes No No No DB04683 747.0 3 6 43 10 0 11.4 40 0.000105 mg/mL 11.1 -6.8 1.89 -3 -1 6 3 148.82 Å² 40 206.74 m³·mol^-1 89.88 Å³ 0 0 No No No No DB03032 419.5 5 6 21 9 0 -0.7 17 0.0341 mg/mL -1.5 -4.1 1.81 9.31 -1 7 5 158.82 Å² 17 106.09 m³·mol^-1 45.91 Å³ 0 1 Yes No No No DB08718 220.3 2 2 4 2 2 3.3 2 0.0443 mg/mL 3.75 -3.7 8.99 -6.3 0 2 2 40.46 Å² 2 61.69 m³·mol^-1 23.37 Å³ 2 1 Yes Yes No No DB13387 560.6 2 8 10 8 5 4.2 7 0.0583 mg/mL 6.78 -4 3.68 4.96 -2 8 2 126.16 Å² 8 165.03 m³·mol^-1 65.11 Å³ 5 0 No No No Yes DB01326 462.5 3 8 10 11 4 0.0 6 0.581 mg/mL 0.027 -2.9 3.32 -1.7 -1 8 3 150.54 Å² 7 126.65 m³·mol^-1 42.45 Å³ 4 1 Yes Yes No Yes DB14068 609.7 1 4 11 9 5 6.6 9 0.000113 mg/mL 5.6 -6.7 19.47 9.59 1 7 1 111.01 Å² 12 185.9 m³·mol^-1 66.92 Å³ 5 0 No No No Yes DB08376 396.4 2 5 20 8 0 3.2 18 0.2 mg/mL 3.88 -3.3 1.32 -6.7 -2 5 2 119.36 Å² 18 95.75 m³·mol^-1 42.29 Å³ 0 1 Yes Yes No No DB03727 654.7 4 10 16 12 5 2.6 12 0.0309 mg/mL 5 -4.3 3.56 5.18 -4 10 6 206.56 Å² 12 176.26 m³·mol^-1 74.04 Å³ 5 0 No No No Yes DB01704 180.2 3 4 5 4 1 1.1 1 1.59 mg/mL 1.53 -2 3.64 -5.6 -1 4 3 77.76 Å² 2 47.02 m³·mol^-1 17.11 Å³ 1 1 Yes Yes No No DB08104 371.0 2 2 4 3 2 3.7 2 0.00795 mg/mL 4.3 -4.7 6.72 -3.9 -1 2 2 49.33 Å² 2 78.82 m³·mol^-1 29.58 Å³ 2 1 Yes Yes No No DB02776 306.5 1 3 16 3 0 6.8 15 0.000857 mg/mL 5.85 -5.6 -0.59 -1 3 1 54.37 Å² 15 85.74 m³·mol^-1 38.82 Å³ 0 0 No No No No DB13531 302.4 1 2 6 3 3 3.6 5 0.00398 mg/mL 3.63 -4.9 15.01 3.62 0 2 1 41.99 Å² 5 91.53 m³·mol^-1 33.22 Å³ 3 1 Yes Yes No No DB09062 519.6 4 9 14 14 3 -4.1 10 1.09 mg/mL -3.6 -2.7 1.56 8.82 -1 11 4 202.86 Å² 11 133.34 m³·mol^-1 48.92 Å³ 3 0 No No No Yes DB07825 247.2 1 4 4 5 2 0.2 3 1.43 mg/mL 0.24 -2.2 3.63 -4.1 -1 4 1 74.68 Å² 3 63.42 m³·mol^-1 25.17 Å³ 2 1 Yes Yes No No DB02698 415.3 2 4 5 6 4 4.7 4 0.00817 mg/mL 5.01 -4.7 3.95 -9.5 -2 5 2 87.07 Å² 4 99.89 m³·mol^-1 37.3 Å³ 4 1 No Yes No No DB07256 383.8 3 3 5 8 4 3.2 5 0.0297 mg/mL 3.28 -4.1 12.5 5.03 0 7 3 111.39 Å² 5 99.6 m³·mol^-1 36.94 Å³ 4 1 Yes Yes No No DB07205 417.4 5 8 12 12 3 -1.2 8 1.74 mg/mL -2.8 -2.4 1.23 4.85 -2 10 5 172.08 Å² 8 97.98 m³·mol^-1 40.35 Å³ 3 1 Yes No No Yes DB13618 280.3 0 1 3 3 3 3.1 3 0.0044 mg/mL 3.95 -4.8 -4.7 0 3 0 35.53 Å² 3 81.37 m³·mol^-1 30.91 Å³ 3 1 Yes Yes Yes No DB08169 304.3 2 3 6 4 3 4.1 4 0.00832 mg/mL 3.33 -4.6 6.01 -2.6 -1 3 2 73.12 Å² 4 90.75 m³·mol^-1 33.31 Å³ 3 1 Yes Yes No No DB03099 172.1 1 4 0 8 1 1.6 0 1.97 mg/mL -1.6 -1.9 6.07 -4.3 -1 5 3 130.04 Å² 1 34.58 m³·mol^-1 13.01 Å³ 1 1 Yes No No No DB14683 339.4 4 5 12 10 1 -3.4 11 2.08 mg/mL -5.4 -2.3 3.46 10.2 2 7 5 179.05 Å² 11 96.31 m³·mol^-1 34.21 Å³ 1 1 Yes No No No DB07156 426.3 2 2 4 5 4 3.4 3 2 8.31 9.42 1 4 2 61.44 Å² 4 111.42 m³·mol^-1 41.96 Å³ 4 1 Yes Yes No No DB08659 330.4 3 3 4 7 3 1.1 3 0.0487 mg/mL 0.8 -3.8 10.09 2.87 0 4 4 131.07 Å² 3 87.88 m³·mol^-1 33.21 Å³ 3 1 Yes Yes No No DB02252 204.0 0 0 0 0 1 2.5 0 0.145 mg/mL 2.9 -3.2 0 0 0 0 Å² 0 39.42 m³·mol^-1 14.22 Å³ 1 1 Yes No Yes No DB01676 227.1 0 6 0 9 1 1.7 0 0.0778 mg/mL 2.31 -3.5 16.99 0 6 0 137.46 Å² 3 53.07 m³·mol^-1 17.9 Å³ 1 1 Yes Yes No No DB04267 167.1 2 5 4 5 1 0.5 2 3.46 mg/mL -0.44 -1.7 0.55 7.02 -2 5 2 87.49 Å² 2 37.67 m³·mol^-1 14.57 Å³ 1 1 Yes No No No DB08065 184.2 0 2 1 4 3 1.4 1 10.2 mg/mL 1.97 -1.3 10.24 4.03 0 2 2 57.36 Å² 1 63.39 m³·mol^-1 19.49 Å³ 3 1 Yes Yes No No DB06970 438.0 1 4 7 6 3 4.2 7 0.00587 mg/mL 4.38 -4.9 7.71 -4.8 0 4 1 90.27 Å² 5 112.65 m³·mol^-1 43.27 Å³ 3 1 Yes Yes No No DB14663 324.2 5 8 9 12 2 -4.0 5 3.34 mg/mL -2.9 -2 1.23 -1.2 -2 9 5 190.25 Å² 5 75.45 m³·mol^-1 26.39 Å³ 2 1 Yes No No No DB07200 469.5 2 5 9 6 3 4.3 7 0.00317 mg/mL 5.01 -5.2 4.1 -0.6 -2 5 2 94.91 Å² 7 109.92 m³·mol^-1 42.77 Å³ 3 1 No Yes No Yes DB04453 807.7 17 16 28 24 5 -10. 12 126.0 mg/mL -9.4 -0.81 11.2 7.33 1 24 17 400.32 Å² 12 170.02 m³·mol^-1 77.29 Å³ 5 0 No No No Yes DB03945 184.2 2 3 6 5 0 -1.5 4 4.36 mg/mL -4.8 -1.7 1.15 -1 3 2 66.76 Å² 4 53.07 m³·mol^-1 17.23 Å³ 0 1 Yes No No No DB08782 200.3 2 2 3 4 1 -0.1 3 2.13 mg/mL -0.31 -2 10.5 9.62 1 3 2 86.18 Å² 3 51.44 m³·mol^-1 20.44 Å³ 1 1 Yes Yes No No DB03963 225.1 2 2 5 3 0 -1.7 4 7.58 mg/mL -2.3 -1.5 1.95 9.14 0 3 2 63.32 Å² 4 39 m³·mol^-1 18.61 Å³ 0 1 Yes No No No DB02719 223.2 6 6 7 8 1 -3.3 2 343.0 mg/mL -3.7 0.19 9.14 -3 0 7 6 153.47 Å² 2 44.09 m³·mol^-1 19.54 Å³ 1 1 No No No No DB07186 448.5 1 3 7 8 5 2.5 6 0.101 mg/mL 3.08 -3.6 10.41 7.74 1 5 2 86.26 Å² 5 128.04 m³·mol^-1 49.88 Å³ 5 1 Yes Yes No No DB13169 274.4 1 2 1 2 4 2.7 0 0.0561 mg/mL 3.07 -3.7 19.28 -0.88 0 2 1 37.3 Å² 0 79.95 m³·mol^-1 32.19 Å³ 4 1 Yes Yes Yes No DB04143 287.2 4 5 9 7 2 -1.2 5 3.87 mg/mL -0.08 -1.9 1.49 -3.4 -2 5 5 123.01 Å² 5 66.76 m³·mol^-1 25.41 Å³ 2 1 Yes Yes No No DB15588 456.7 2 3 3 3 5 7.3 1 0.00059 mg/mL 6.58 -5.9 4.74 -0.84 -1 3 2 57.53 Å² 1 133.7 m³·mol^-1 54.51 Å³ 5 1 No No No No DB02277 306.8 2 2 5 5 2 3.4 3 0.0631 mg/mL 4.17 -3.7 11.61 2.3 0 2 2 58.95 Å² 3 97.31 m³·mol^-1 31.29 Å³ 2 1 Yes Yes No No DB07303 306.4 2 2 5 5 3 2.5 5 0.0246 mg/mL 1.99 -4.1 7.12 1 5 2 73.06 Å² 5 93.16 m³·mol^-1 33.79 Å³ 3 1 Yes Yes No No DB04211 327.3 7 8 12 10 1 -3.4 5 122.0 mg/mL -3.6 -0.43 3.13 -1.3 -1 9 7 176.78 Å² 5 63.6 m³·mol^-1 28.11 Å³ 1 1 No No No No DB08193 181.1 1 4 3 5 1 1.2 2 0.796 mg/mL 1.55 -2.4 3.07 -9.7 -1 4 1 83.12 Å² 3 44.69 m³·mol^-1 16.22 Å³ 1 1 Yes Yes No No DB07345 219.3 2 1 4 2 2 3.4 3 0.0451 mg/mL 2.9 -3.7 10.77 9.76 1 2 2 46.25 Å² 3 67.46 m³·mol^-1 26.34 Å³ 2 1 Yes Yes No No DB01375 344.5 2 3 20 4 0 7.5 18 0.000685 mg/mL 5.69 -5.7 14.62 -2.8 0 3 2 66.76 Å² 18 90.49 m³·mol^-1 43.43 Å³ 0 0 No No No No DB04383 103.2 2 1 3 2 0 -0.0 2 286.0 mg/mL -0.011 0.44 15.12 9.9 1 2 2 46.25 Å² 2 29.63 m³·mol^-1 12.24 Å³ 0 1 Yes No No No DB02695 250.3 4 4 10 6 1 -0.2 6 112.0 mg/mL -0.52 -0.35 12.21 -3 0 6 4 99.38 Å² 6 59.15 m³·mol^-1 26.53 Å³ 1 1 Yes No No No DB04338 338.4 2 3 3 6 4 1.4 3 0.154 mg/mL 1.78 -3.3 16.38 10.13 1 5 2 81.65 Å² 3 95 m³·mol^-1 35.03 Å³ 4 1 Yes Yes No No DB07956 354.8 2 3 9 6 1 3.8 7 0.0134 mg/mL 4.2 -4.4 11.96 -6.2 0 3 2 84.5 Å² 7 94.03 m³·mol^-1 35.67 Å³ 1 1 Yes Yes No No DB02032 217.3 1 3 6 4 1 0.6 3 4.52 mg/mL 0.73 -1.7 4.02 -1.3 -1 3 2 57.61 Å² 3 54.63 m³·mol^-1 21.96 Å³ 1 1 Yes Yes No No DB07070 427.4 2 3 10 5 2 4.3 9 0.00213 mg/mL 4.7 -5.3 4.08 -1.9 -1 4 2 75.63 Å² 9 102.38 m³·mol^-1 39.94 Å³ 2 1 Yes Yes No No DB01813 379.3 6 8 15 11 1 -3.7 10 0.257 mg/mL -4.8 -3.2 0.98 10.12 -3 9 7 187.76 Å² 10 84.29 m³·mol^-1 34.05 Å³ 1 1 No No No No DB07173 376.2 3 4 3 7 3 -0.1 1 2.55 mg/mL 0.7 -2.2 12.48 6.56 0 6 3 106.42 Å² 1 77.19 m³·mol^-1 30.27 Å³ 3 1 Yes Yes No No DB11409 446.5 3 3 13 10 2 3.8 8 0.0052 mg/mL 3.17 -4.9 9.48 -2.6 0 5 3 127.35 Å² 8 118.27 m³·mol^-1 45.85 Å³ 2 1 Yes Yes No No DB03645 155.0 4 5 6 6 0 -2.7 2 19.0 mg/mL -2.5 -0.91 1.66 -5.5 -1 5 4 106.86 Å² 2 27.22 m³·mol^-1 11 Å³ 0 1 Yes No No No DB13675 311.4 3 3 5 6 2 2.5 3 0.228 mg/mL 1.94 -3.1 4.32 2.21 -1 4 3 101.29 Å² 2 82.11 m³·mol^-1 32.51 Å³ 2 1 Yes Yes No No DB06886 467.6 3 4 14 8 3 3.0 10 0.0149 mg/mL 2.54 -4.5 13.29 -2.8 0 4 3 107.97 Å² 10 127.63 m³·mol^-1 50.41 Å³ 3 1 Yes Yes No Yes DB07035 406.2 0 2 4 4 2 5.0 5 0.0174 mg/mL 3.68 -4.4 10.34 -4.7 0 3 1 62.12 Å² 4 98.23 m³·mol^-1 35.5 Å³ 2 1 Yes Yes No No DB02441 208.2 0 3 3 6 2 3.5 3 0.47 mg/mL 0.015 -2.6 7.42 0.046 0 3 3 86.88 Å² 3 53.34 m³·mol^-1 21.3 Å³ 2 1 Yes Yes No No DB07052 311.4 3 5 6 8 3 -0.7 4 5.0 mg/mL -0.36 -1.8 12.47 4.99 0 7 3 119.31 Å² 4 78.83 m³·mol^-1 31.6 Å³ 3 1 Yes Yes No No DB02646 59.1 0 1 0 2 0 -0.0 1 43.3 mg/mL 0.32 -0.14 17.84 -1.6 0 1 0 29.43 Å² 1 14.59 m³·mol^-1 5.82 Å³ 0 1 Yes No Yes No DB01723 693.8 1 4 20 12 4 6.3 18 0.00094 mg/mL 5.7 -5.9 3.44 -1.5 -1 10 1 139.29 Å² 18 184.01 m³·mol^-1 74.68 Å³ 4 0 No No No Yes DB13653 370.9 0 1 6 3 3 4.9 5 0.00749 mg/mL 4.31 -4.7 8.83 1 2 0 23.55 Å² 5 108.18 m³·mol^-1 40.93 Å³ 3 1 Yes Yes Yes No DB11497 322.3 0 0 10 5 0 3.8 10 0.0288 mg/mL 3.28 -4 0 0 0 46.15 Å² 10 78.43 m³·mol^-1 30.34 Å³ 0 1 Yes Yes No No DB13294 295.3 3 5 9 10 1 0.7 6 1.22 mg/mL -0.4 -2.4 11.94 -2.8 0 7 3 142.13 Å² 7 70.22 m³·mol^-1 26.91 Å³ 1 1 Yes Yes No No DB03724 158.2 2 2 3 3 1 -0.3 2 5.67 mg/mL -0.23 -1.4 14.54 7.67 1 3 2 59.14 Å² 2 39.52 m³·mol^-1 15.88 Å³ 1 1 Yes No No No DB06875 279.3 2 3 3 3 3 3.9 2 0.00546 mg/mL 4 -4.7 7.93 -6.2 0 3 2 64.25 Å² 1 77.54 m³·mol^-1 28.23 Å³ 3 1 Yes Yes No No DB03814 195.2 1 3 4 5 1 -3.5 3 61.1 mg/mL -2.5 -0.5 -1.5 6.51 -1 4 1 70.87 Å² 3 53.64 m³·mol^-1 18.67 Å³ 1 1 Yes No No No DB14665 196.3 0 1 2 2 2 3.0 2 0.0601 mg/mL 2.43 -3.5 -7 0 1 0 26.3 Å² 2 54.47 m³·mol^-1 22.59 Å³ 2 1 Yes Yes Yes No DB02333 468.1 5 10 13 16 2 -2.9 8 8.63 mg/mL -2.5 -1.7 0.9 -3.2 -3 11 6 238.69 Å² 8 83.67 m³·mol^-1 34.62 Å³ 2 0 No No No No DB02477 596.8 5 5 23 10 3 3.5 19 0.00299 mg/mL 2.39 -5.3 12.2 10.2 2 6 5 151.37 Å² 19 168.82 m³·mol^-1 68.48 Å³ 3 0 No No No Yes DB01843 263.2 6 6 5 10 2 -3.9 1 -3.6 9.63 1.85 0 8 6 165.58 Å² 1 53.45 m³·mol^-1 22.51 Å³ 2 1 No No No No DB01690 756.4 9 16 19 26 6 -7.2 12 4.39 mg/mL -9.5 -2.2 0.9 5.29 -3 20 9 387.44 Å² 12 155.23 m³·mol^-1 62.99 Å³ 6 0 No No No Yes DB07290 346.4 3 4 7 7 2 0.8 5 1.16 mg/mL 0.76 -2.5 8.68 -4.1 0 5 3 104.73 Å² 4 81.08 m³·mol^-1 32.84 Å³ 2 1 Yes Yes No No DB13465 259.3 1 3 5 6 3 1.5 4 0.226 mg/mL 2.14 -3.1 9.14 3.4 0 4 2 84.08 Å² 4 68.73 m³·mol^-1 27.16 Å³ 3 1 Yes Yes No No DB08689 250.3 0 2 4 4 1 2.7 4 0.239 mg/mL 2.22 -3 -4.7 0 4 0 52.6 Å² 4 72.38 m³·mol^-1 26.94 Å³ 1 1 Yes Yes No No DB07939 177.2 2 3 7 4 0 -0.2 4 3.75 mg/mL -0.089 -1.7 3.95 -1.8 -1 3 3 66.4 Å² 4 42.37 m³·mol^-1 17.56 Å³ 0 1 Yes Yes No No DB07895 308.4 3 4 14 4 0 4.4 11 0.109 mg/mL 3.8 -3.4 1.3 -3.9 -1 4 3 77.76 Å² 11 83.11 m³·mol^-1 35.61 Å³ 0 1 Yes Yes No No DB02174 146.1 3 3 5 5 0 -4.1 4 97.8 mg/mL -4 -0.17 2.15 9.31 0 4 3 106.41 Å² 4 33.11 m³·mol^-1 13.59 Å³ 0 1 Yes No No No DB04172 612.8 3 4 14 10 3 3.0 11 0.00871 mg/mL 2.77 -4.8 10.56 11.51 2 7 4 162.68 Å² 11 182.55 m³·mol^-1 68.12 Å³ 3 0 No No No Yes DB07562 325.4 1 3 4 5 3 3.7 4 0.0141 mg/mL 3.22 -4.4 14.57 5.85 0 5 1 53.94 Å² 4 94.37 m³·mol^-1 36 Å³ 3 1 Yes Yes No No DB08152 410.9 1 3 11 7 2 3.1 9 0.029 mg/mL 2.64 -4.2 13.46 -4.1 0 3 1 84.94 Å² 9 104.67 m³·mol^-1 42.9 Å³ 2 1 Yes Yes No No DB02557 543.5 7 8 17 13 3 -0.1 11 0.839 mg/mL 0.16 -2.8 2.48 -3.6 -2 9 8 210.67 Å² 11 128.94 m³·mol^-1 53.03 Å³ 3 0 No No No Yes DB00587 412.5 2 4 11 5 3 4.6 9 0.000872 mg/mL 5.48 -5.7 4.36 2.44 -1 4 2 79.29 Å² 9 116.75 m³·mol^-1 45.8 Å³ 3 1 No Yes No Yes DB03489 178.1 4 6 9 6 0 -2.3 4 134.0 mg/mL -1.8 -0.12 2.91 -3 -1 6 4 115.06 Å² 5 36.32 m³·mol^-1 15.56 Å³ 0 1 Yes No No No DB13336 194.2 0 2 4 4 1 1.6 4 1.09 mg/mL 1.98 -2.2 -6.6 0 2 0 52.6 Å² 4 50.11 m³·mol^-1 19.39 Å³ 1 1 Yes Yes No No DB07700 395.5 1 2 1 4 5 4.8 1 0.000163 mg/mL 5.04 -6.4 14.77 -0.88 0 2 1 69.39 Å² 1 112.62 m³·mol^-1 46.38 Å³ 5 1 No Yes No No DB13939 393.8 2 5 6 7 3 3.1 7 0.153 mg/mL 3.02 -3.4 12.17 -1.1 0 6 2 118.76 Å² 5 117.96 m³·mol^-1 40.47 Å³ 3 1 Yes Yes No No DB01860 491.2 6 11 13 17 3 -4.7 8 3.83 mg/mL -5.3 -2.1 0.9 5 -3 13 6 258.9 Å² 8 94.72 m³·mol^-1 38.05 Å³ 3 0 No No No Yes DB07262 276.3 2 0 4 4 1 2.0 5 0.0226 mg/mL 2.69 -4.1 10.03 2 4 4 85.75 Å² 4 86.33 m³·mol^-1 24.64 Å³ 1 1 Yes Yes No No DB04155 344.3 7 7 11 10 2 -3.7 4 290.0 mg/mL -3.8 -0.07 11.28 -3 0 10 7 169.3 Å² 4 66.64 m³·mol^-1 30.8 Å³ 2 1 No No No No DB03687 521.3 8 11 18 17 2 -5.0 11 -3.9 1.84 3.56 -2 14 9 272.35 Å² 11 115.04 m³·mol^-1 44.23 Å³ 2 0 No No No No DB08126 357.4 4 3 4 8 3 0.6 4 0.0376 mg/mL 0.84 -4 10.3 4.01 0 6 5 137.17 Å² 3 106.93 m³·mol^-1 36.04 Å³ 3 1 Yes Yes No No DB11432 765.0 4 6 16 11 5 6.1 12 0.00241 mg/mL 7.88 -5.5 4.5 -3 -1 11 4 161.21 Å² 12 204.54 m³·mol^-1 85.69 Å³ 5 0 No No No Yes DB03037 298.2 3 6 5 6 3 2.1 2 0.147 mg/mL 3.25 -3.3 2.95 -4.4 -1 6 3 111.9 Å² 2 76.42 m³·mol^-1 28.37 Å³ 3 1 Yes Yes No No DB06915 208.2 5 5 5 5 2 1.9 0 1.65 mg/mL 1.44 -2.1 8.48 -5.7 0 5 5 101.15 Å² 0 52.41 m³·mol^-1 19.17 Å³ 2 1 Yes Yes No No DB02625 189.2 2 4 9 5 0 0.7 6 16.4 mg/mL 0.73 -1.1 4.4 -5.7 -1 4 2 77.84 Å² 6 45.8 m³·mol^-1 19.28 Å³ 0 1 Yes Yes No No DB02859 520.7 2 3 6 8 3 3.4 4 0.00916 mg/mL 4.49 -4.8 10.6 -3.4 0 7 2 103.68 Å² 4 139.94 m³·mol^-1 57.92 Å³ 3 1 No No No No DB04097 568.3 7 11 16 18 3 -3.9 9 21.3 mg/mL -4.1 -1.4 1.73 -3 -2 13 8 271.31 Å² 9 104.76 m³·mol^-1 44.87 Å³ 3 0 No No No Yes DB03432 102.1 1 2 1 3 0 -1.7 2 567.0 mg/mL -2.6 0.67 4.17 10.32 0 3 1 66.15 Å² 2 36.11 m³·mol^-1 10.04 Å³ 0 1 Yes No No No DB03789 97.1 0 0 0 2 1 0.5 0 1.99 mg/mL 0.2 -1.8 7.38 1 0 1 19.07 Å² 0 39.16 m³·mol^-1 11.05 Å³ 1 1 Yes No Yes No DB08802 285.4 0 1 3 3 3 3.4 3 0.14 mg/mL 3.66 -3.3 8.91 1 3 0 19.37 Å² 3 86.66 m³·mol^-1 31.9 Å³ 3 1 Yes Yes Yes No DB07908 220.2 2 3 4 4 2 0.9 2 0.652 mg/mL 1.18 -2.5 7.77 -2.4 0 3 2 66.76 Å² 2 58.7 m³·mol^-1 22.47 Å³ 2 1 Yes Yes No No DB01862 238.3 4 4 7 5 1 -0.4 3 128.0 mg/mL -1 -0.27 12.48 -3 0 5 4 90.15 Å² 3 56.06 m³·mol^-1 23.79 Å³ 1 1 Yes No No No DB08607 441.5 2 3 6 6 4 5.0 5 0.00121 mg/mL 5.5 -5.6 6.61 -4.6 -1 5 2 84.86 Å² 5 120.99 m³·mol^-1 47.21 Å³ 4 1 No Yes No No DB03597 523.3 5 6 16 9 1 -1.9 12 0.0301 mg/mL -2 -4.2 1.81 9.31 -1 7 5 158.82 Å² 12 111.79 m³·mol^-1 45.41 Å³ 1 0 No No No No DB03872 132.2 2 2 2 3 1 -0.1 0 707.0 mg/mL -0.28 0.73 12.45 -3.2 0 3 2 49.69 Å² 0 32.08 m³·mol^-1 13.7 Å³ 1 1 Yes No No No DB02274 187.2 2 3 8 4 0 -2.1 7 3.84 mg/mL -1.3 -1.7 4.45 8.08 0 4 2 80.39 Å² 7 48.74 m³·mol^-1 20.48 Å³ 0 1 Yes No No No DB07152 362.4 1 5 4 7 4 1.6 3 0.0211 mg/mL 2.15 -4.2 9.48 1.67 0 5 2 96.45 Å² 3 96.8 m³·mol^-1 37.09 Å³ 4 1 Yes Yes No No DB01826 83.1 0 0 3 1 0 1.1 3 0.5 mg/mL -0.63 -2.4 16.22 1 0 0 4.36 Å² 2 35.39 m³·mol^-1 10.22 Å³ 0 1 Yes No Yes No DB13829 95.1 4 4 4 4 0 -1.9 0 0.784 mg/mL -2.6 -2.5 9.82 -4.8 0 4 3 83.75 Å² 0 9.14 m³·mol^-1 6.06 Å³ 0 1 Yes No No No DB02598 532.1 4 5 10 7 1 1.4 6 0.153 mg/mL 1.35 -3.5 2.54 -1.4 -1 5 4 115.73 Å² 6 96.07 m³·mol^-1 38.27 Å³ 1 1 No No No No DB07082 341.2 2 1 4 2 1 4.2 6 0.0449 mg/mL 3.53 -3.9 7.51 1.23 0 2 2 32.26 Å² 6 58.98 m³·mol^-1 22.41 Å³ 1 1 Yes Yes Yes No DB07412 183.2 1 0 2 1 2 2.4 2 0.0765 mg/mL 2.75 -3.4 9.67 1 1 1 26.02 Å² 2 59.67 m³·mol^-1 21.22 Å³ 2 1 Yes Yes Yes No DB03730 164.2 1 2 0 5 2 -0.1 0 1.35 mg/mL -4.8 -2.2 18.49 0.094 1 3 1 60.61 Å² 0 46.09 m³·mol^-1 16.82 Å³ 2 1 Yes No No No DB13368 353.5 1 1 8 3 1 6.2 3 0.000767 mg/mL 5.36 -5.7 16.33 -0.22 0 2 1 38.33 Å² 7 115.63 m³·mol^-1 43.68 Å³ 1 1 No Yes Yes No DB13530 262.3 2 1 7 4 2 2.1 6 0.354 mg/mL 1.89 -2.9 14.09 9.67 1 3 3 57.28 Å² 6 76.61 m³·mol^-1 30.36 Å³ 2 1 Yes Yes No No DB03552 181.2 3 3 5 4 1 -1.7 3 5.13 mg/mL -1.5 -1.6 2 9.14 0 4 3 83.55 Å² 3 47.1 m³·mol^-1 18.13 Å³ 1 1 Yes No No No DB07201 281.3 1 2 5 4 3 3.7 4 0.0145 mg/mL 3.42 -4.3 4.25 3.39 -1 4 1 58.89 Å² 4 79.37 m³·mol^-1 30.33 Å³ 3 1 Yes Yes No No DB14120 214.3 2 2 4 2 2 3.4 2 0.159 mg/mL 3.74 -3.1 9.46 -5.4 0 2 2 40.46 Å² 2 64.31 m³·mol^-1 23.25 Å³ 2 1 Yes Yes No No DB08293 324.8 2 4 2 5 2 3.4 0 0.122 mg/mL 4.03 -3.4 7.03 -4.3 0 4 2 83.83 Å² 0 84.12 m³·mol^-1 31.64 Å³ 2 1 Yes Yes No No DB02122 304.9 3 3 6 4 1 0.6 3 0.179 mg/mL 2.03 -3.2 8.68 -5.4 0 3 3 69.56 Å² 3 58.55 m³·mol^-1 23.94 Å³ 1 1 Yes Yes No No DB08344 415.0 0 1 10 4 3 4.7 9 0.00589 mg/mL 4.39 -4.8 8.5 1 3 0 32.78 Å² 9 120.24 m³·mol^-1 46.71 Å³ 3 1 Yes Yes Yes Yes DB02694 477.4 6 10 14 15 3 -3.0 9 2.93 mg/mL -5.4 -2.2 0.76 4.99 -1 12 6 232.6 Å² 9 104.58 m³·mol^-1 42.74 Å³ 3 0 No No No Yes DB08533 239.3 1 3 3 5 3 1.8 3 0.0432 mg/mL 0.32 -3.7 16.1 5.15 0 4 1 55.11 Å² 3 71.89 m³·mol^-1 25.84 Å³ 3 1 Yes Yes No No DB02166 414.6 1 0 7 4 4 6.2 7 7.13e-07 mg/mL -4.6 -8.8 3.48 2 2 2 55.92 Å² 7 145.54 m³·mol^-1 49.6 Å³ 4 1 Yes No No Yes DB03983 554.3 5 7 6 13 4 -1.0 3 3.93 mg/mL -1.8 -2.2 1.2 3.84 -2 11 7 201.67 Å² 3 106.61 m³·mol^-1 42.64 Å³ 4 0 No No No No DB08017 284.4 0 2 3 5 3 2.5 3 0.488 mg/mL 3.17 -2.8 3.44 0 5 0 41.49 Å² 3 86.87 m³·mol^-1 31.96 Å³ 3 1 Yes Yes No No DB01445 204.3 1 1 4 3 2 1.9 3 3.2 mg/mL 1.29 -1.8 9.23 9.91 1 2 2 39.26 Å² 3 62.42 m³·mol^-1 23.29 Å³ 2 1 Yes Yes Yes No DB04276 360.4 6 5 16 10 0 -1.3 13 0.52 mg/mL -3.2 -2.9 3.95 11.28 0 7 7 181.74 Å² 12 101.66 m³·mol^-1 38.57 Å³ 0 0 No No No No DB04386 250.2 4 5 5 8 2 -2.3 1 476.0 mg/mL -1.5 0.28 2.86 -3.7 -1 8 4 125.68 Å² 1 49.45 m³·mol^-1 22.18 Å³ 2 1 Yes No No No DB04430 303.3 2 4 5 7 3 3.0 5 0.0377 mg/mL 3.2 -3.9 6.75 2.15 -1 6 3 102.31 Å² 5 90.79 m³·mol^-1 32.02 Å³ 3 1 Yes Yes No No DB02989 358.8 2 2 6 6 3 3.6 4 0.00956 mg/mL 3.08 -4.6 9.01 9.68 1 5 4 108.01 Å² 5 118.74 m³·mol^-1 38.63 Å³ 3 1 Yes Yes No No DB07340 393.5 2 3 5 8 5 3.8 5 0.0355 mg/mL 3.58 -4 9.71 4.37 0 7 3 90.99 Å² 5 115.04 m³·mol^-1 43.91 Å³ 5 1 Yes Yes No No DB07865 179.2 1 4 2 6 2 0.0 1 1.05 mg/mL 0.034 -2.2 4.58 -0.73 -1 5 2 83.56 Å² 2 51.11 m³·mol^-1 17.15 Å³ 2 1 Yes Yes No No DB04271 168.2 0 2 3 4 1 1.2 3 37.6 mg/mL 0.97 -0.65 12.08 2.52 0 2 1 54.98 Å² 3 46.26 m³·mol^-1 17.8 Å³ 1 1 Yes Yes No No DB02542 149.2 2 2 5 3 0 -1.8 4 62.0 mg/mL -2.1 -0.38 2.52 9.52 0 3 2 63.32 Å² 4 34.33 m³·mol^-1 14.42 Å³ 0 1 Yes No No No DB13726 214.2 3 2 2 6 1 -0.7 3 0.805 mg/mL -0.52 -2.4 10.53 7.72 1 5 4 122.06 Å² 1 63.75 m³·mol^-1 20.38 Å³ 1 1 Yes No No No DB03268 555.6 3 6 13 9 4 3.3 10 3.24 4.15 -1.9 -1 6 3 132.88 Å² 10 154.46 m³·mol^-1 60.24 Å³ 4 1 No No No Yes DB01806 753.8 4 7 12 14 7 3.6 8 0.134 mg/mL 4.23 -3.8 7.63 9.06 1 14 4 190.75 Å² 8 193.01 m³·mol^-1 81.18 Å³ 7 0 No No No Yes DB04016 670.7 2 6 11 8 7 6.4 7 0.000133 mg/mL 5.08 -6.7 1.56 0.22 -1 6 2 115.22 Å² 7 190.42 m³·mol^-1 70.01 Å³ 7 0 No No No Yes DB14070 688.7 1 5 12 13 7 4.7 11 0.00472 mg/mL 5.42 -5.2 11.44 8.46 1 11 1 139.16 Å² 11 216.3 m³·mol^-1 75.32 Å³ 7 0 No No No Yes DB07447 290.4 1 2 1 2 4 3.7 0 0.00998 mg/mL 3.41 -4.5 19.38 -0.88 0 2 1 37.3 Å² 0 83.6 m³·mol^-1 34.46 Å³ 4 1 Yes Yes Yes No DB07298 253.2 2 5 6 6 2 1.6 4 0.182 mg/mL 1.11 -3.1 3.36 0.89 -2 6 2 96.72 Å² 4 56.78 m³·mol^-1 22.76 Å³ 2 1 Yes Yes No No DB03118 289.7 1 5 4 7 3 2.0 2 0.217 mg/mL 1.47 -3.1 3.39 -1.5 -2 5 3 107.55 Å² 3 76.4 m³·mol^-1 27.23 Å³ 3 1 Yes Yes No No DB15551 299.7 3 4 7 6 2 1.0 4 0.401 mg/mL 2.32 -2.9 3.66 1.23 -1 5 3 99.35 Å² 4 70.96 m³·mol^-1 28.61 Å³ 2 1 Yes Yes No No DB07482 212.1 3 3 5 5 2 -0.6 2 30.2 mg/mL -0.062 -0.85 9.82 1 4 3 72.8 Å² 2 50.91 m³·mol^-1 22.55 Å³ 2 1 Yes Yes No No DB06893 222.3 1 3 10 3 0 3.6 9 0.0727 mg/mL 3.18 -3.5 -0.59 -1 3 1 54.37 Å² 9 58.13 m³·mol^-1 26 Å³ 0 1 Yes Yes No No DB07938 354.4 2 2 5 7 4 2.4 5 0.142 mg/mL 2.49 -3.4 17.32 7.15 1 7 2 105.51 Å² 5 101.99 m³·mol^-1 37.73 Å³ 4 1 Yes Yes No No DB03992 208.2 3 3 6 5 1 -2.3 4 2.95 mg/mL -2.3 -1.8 1.91 8.5 0 4 3 92.42 Å² 4 53.81 m³·mol^-1 21.04 Å³ 1 1 Yes No No No DB07146 398.5 2 1 6 5 5 4.2 6 0.0341 mg/mL 3.45 -4.1 9.28 1 4 2 53.33 Å² 6 121.81 m³·mol^-1 45.23 Å³ 5 1 Yes Yes No Yes DB07394 460.5 1 3 9 8 3 0.5 6 0.011 mg/mL 2.55 -4.6 12.91 -3.7 0 6 1 100.52 Å² 8 125.5 m³·mol^-1 50.42 Å³ 3 1 Yes Yes No Yes DB07540 363.4 2 3 3 7 3 1.8 3 0.115 mg/mL 1.4 -3.5 9.97 1.43 0 4 3 126.25 Å² 3 102.54 m³·mol^-1 35.88 Å³ 3 1 Yes Yes No No DB13808 276.4 0 0 2 2 4 3.5 2 0.0367 mg/mL 3.69 -3.9 7.2 1 1 0 8.17 Å² 2 88.49 m³·mol^-1 32.54 Å³ 4 1 Yes Yes Yes No DB08340 302.3 2 3 4 6 4 3.8 4 0.0147 mg/mL 4.21 -4.3 11.99 2.37 0 5 2 67.14 Å² 4 99.34 m³·mol^-1 32.2 Å³ 4 1 Yes Yes No No DB02525 192.2 6 5 7 7 1 -2.6 2 67.3 mg/mL -3.3 -0.46 12.42 5.37 0 7 6 125.54 Å² 1 51.17 m³·mol^-1 17.54 Å³ 1 1 No No No No DB04054 359.4 1 3 7 7 3 3.2 7 0.0383 mg/mL 3.28 -4 17.67 0.97 0 6 1 88.08 Å² 7 98.32 m³·mol^-1 37.19 Å³ 3 1 Yes Yes No Yes DB13526 136.1 4 4 8 4 0 -2.4 4 479.0 mg/mL -2.7 0.55 14.3 -2.8 0 4 4 80.92 Å² 4 31.73 m³·mol^-1 13.53 Å³ 0 1 Yes No No No DB02468 694.6 2 4 11 8 9 8.3 9 0.00274 mg/mL 8.64 -5.4 3.6 0 4 2 94.32 Å² 9 194.59 m³·mol^-1 78.93 Å³ 9 0 No No No Yes DB07734 292.4 1 1 8 3 2 2.2 6 0.0539 mg/mL 1.73 -3.7 10.21 8.62 1 2 2 32.34 Å² 6 86.61 m³·mol^-1 34.37 Å³ 2 1 Yes Yes Yes No DB08711 182.2 1 2 4 4 1 1.3 3 3.57 mg/mL 1.52 -1.7 9 -4.9 0 3 1 55.76 Å² 3 46.53 m³·mol^-1 18.09 Å³ 1 1 Yes Yes No No DB02841 273.1 3 3 8 5 2 1.7 5 0.0815 mg/mL 2.21 -3.5 14.35 -1.3 0 4 3 78.79 Å² 5 71.55 m³·mol^-1 28.87 Å³ 2 1 Yes Yes No No DB02255 388.5 4 4 13 8 2 1.4 9 0.0408 mg/mL 1.15 -4 8.9 -1.2 0 4 5 123.32 Å² 9 105.17 m³·mol^-1 40.92 Å³ 2 1 Yes Yes No No DB03924 270.2 4 4 2 6 3 1.9 0 0.371 mg/mL 3.25 -2.9 9.65 3.33 0 6 4 126.64 Å² 0 74.51 m³·mol^-1 25.98 Å³ 3 1 Yes Yes No No DB06989 407.4 2 5 11 8 2 2.3 10 0.00657 mg/mL 2.71 -4.8 -1.4 -6.9 -1 5 2 119 Å² 9 100.92 m³·mol^-1 40.11 Å³ 2 1 Yes Yes No No DB14177 180.2 1 2 5 3 1 2.3 4 0.96 mg/mL 2.55 -2.3 8.5 -6.1 0 2 1 46.53 Å² 4 49.34 m³·mol^-1 19.35 Å³ 1 1 Yes Yes No No DB07085 364.8 3 4 8 6 2 3.8 6 0.00543 mg/mL 3.62 -4.8 3.56 0.28 -1 5 3 95.5 Å² 6 93.29 m³·mol^-1 34.56 Å³ 2 1 Yes Yes No No DB13272 253.3 2 3 7 7 1 1.9 7 0.527 mg/mL 0.67 -2.7 13 10.49 2 7 2 81.61 Å² 6 74.76 m³·mol^-1 28.8 Å³ 1 1 Yes Yes No No DB14110 90.1 2 2 4 2 0 -0.3 2 742.0 mg/mL -0.73 0.92 15.41 -2.4 0 2 2 40.46 Å² 2 23.84 m³·mol^-1 9.96 Å³ 0 1 Yes No No No DB03984 455.6 2 3 13 7 3 2.2 10 0.00494 mg/mL 2.15 -5 12.68 -2 0 4 2 87.74 Å² 10 125.52 m³·mol^-1 48.79 Å³ 3 1 Yes Yes No Yes DB07658 432.3 5 5 16 9 2 0.0 11 0.453 mg/mL -1 -3 8.63 10.21 1 6 5 144.99 Å² 11 112.01 m³·mol^-1 46.7 Å³ 2 1 Yes No No No DB07942 257.2 0 2 2 3 3 2.9 2 0.026 mg/mL 3.42 -4 14.98 1.69 0 2 1 41.57 Å² 2 68.94 m³·mol^-1 23.64 Å³ 3 1 Yes Yes No No DB02014 413.4 2 5 10 8 3 4.1 8 0.0337 mg/mL 4.62 -4.1 3.9 -3.6 -1 6 2 119.09 Å² 8 105.01 m³·mol^-1 40.09 Å³ 3 1 Yes Yes No Yes DB03621 937.2 3 7 11 15 6 5.7 8 0.00455 mg/mL 6.96 -5.3 9.96 -2.9 0 12 3 192.52 Å² 8 252.66 m³·mol^-1 104.27 Å³ 6 0 No No No Yes DB08361 340.4 4 3 5 7 3 2.5 5 0.041 mg/mL 3.52 -3.9 13.32 9.91 1 6 4 118.95 Å² 5 99.81 m³·mol^-1 37.43 Å³ 3 1 Yes Yes No No DB02714 324.2 4 7 8 11 2 -1.6 4 12.9 mg/mL -2.2 -1.4 0.87 -2.4 -2 9 5 169.35 Å² 4 63.76 m³·mol^-1 26.56 Å³ 2 1 Yes No No No DB13636 255.4 0 0 6 2 2 3.3 6 14.7 mg/mL 3.65 -1.2 8.87 1 2 0 12.47 Å² 8 79.93 m³·mol^-1 29.99 Å³ 4 1 Yes No Yes Yes DB04630 360.4 2 5 5 5 4 0.6 3 0.148 mg/mL 1.06 -3.4 13.82 -2.9 0 5 2 91.67 Å² 3 96.79 m³·mol^-1 38.82 Å³ 4 1 Yes Yes No No DB07021 318.3 1 2 1 4 4 1.5 1 0.0975 mg/mL 1.81 -3.5 9.26 1 3 1 56.73 Å² 1 77.88 m³·mol^-1 29.14 Å³ 4 1 Yes Yes No No DB08677 261.3 1 3 5 4 2 2.1 4 0.0276 mg/mL 2.55 -4 8.01 4.87 0 3 1 54.88 Å² 4 72.22 m³·mol^-1 27.86 Å³ 2 1 Yes Yes No No DB07059 398.5 3 4 6 9 3 1.0 5 0.232 mg/mL 0.81 -3.2 15.18 7.77 1 7 3 136.46 Å² 5 111.22 m³·mol^-1 43.1 Å³ 3 1 Yes Yes No No DB04747 278.4 1 2 14 2 0 6.3 11 0.000233 mg/mL 6.06 -6.1 4.95 -1 2 1 37.3 Å² 13 89.64 m³·mol^-1 36.18 Å³ 0 0 No No No No DB07374 265.3 2 2 6 5 2 0.9 5 2.07 mg/mL 0.73 -2.1 13.77 9.22 1 4 2 67.79 Å² 5 69.3 m³·mol^-1 28.19 Å³ 2 1 Yes Yes No No DB07338 361.7 1 4 4 6 2 4.3 4 0.000852 mg/mL 4.55 -5.6 0.86 -3.8 -1 4 1 89.67 Å² 5 76.65 m³·mol^-1 28.53 Å³ 2 1 Yes Yes No No DB02125 150.2 0 1 0 1 3 1.7 0 0.335 mg/mL 2.22 -2.6 -7.5 0 1 0 17.07 Å² 0 42.89 m³·mol^-1 16.73 Å³ 3 1 Yes No Yes No DB07781 345.4 2 3 8 6 2 1.8 7 0.00967 mg/mL 2.39 -4.6 10.86 3.67 0 4 2 82.86 Å² 6 94.42 m³·mol^-1 35.23 Å³ 2 1 Yes Yes No No DB02974 178.6 0 1 1 2 2 2.3 1 4.78 mg/mL 2.03 -1.6 12.32 6.62 0 1 1 28.68 Å² 1 48.83 m³·mol^-1 17.86 Å³ 2 1 Yes No Yes No DB08098 271.2 1 6 5 9 2 1.1 4 0.171 mg/mL 0.55 -3.2 3.08 -2.8 -1 6 1 132.5 Å² 5 68.51 m³·mol^-1 23.67 Å³ 2 1 Yes Yes No No DB13731 307.4 0 1 12 4 1 3.2 12 0.107 mg/mL 3.43 -3.5 9.41 1 3 0 38.77 Å² 12 89.87 m³·mol^-1 36.58 Å³ 1 1 Yes Yes No No DB13617 328.8 1 3 2 5 3 1.9 2 0.0803 mg/mL 2.03 -3.6 8.85 -1.2 0 3 1 80.47 Å² 2 81.46 m³·mol^-1 33.36 Å³ 3 1 Yes Yes No No DB04663 274.1 6 8 10 10 1 -3.6 4 26.4 mg/mL -2.4 -1 1.21 -3.7 -3 9 6 173.98 Å² 4 47.18 m³·mol^-1 21.01 Å³ 1 1 No No No No DB13610 398.5 1 3 2 3 4 3.5 2 0.00796 mg/mL 3.97 -4.7 12.38 -3.8 0 3 1 54.37 Å² 2 99.51 m³·mol^-1 40.24 Å³ 4 1 Yes Yes No No DB14493 74.1 1 2 0 3 0 -2.5 1 194.0 mg/mL -3.4 -0.04 2.31 9.24 0 3 1 66.15 Å² 2 26.84 m³·mol^-1 6.25 Å³ 0 1 Yes No No No DB07212 319.4 3 2 5 5 3 2.9 2 0.0227 mg/mL 2.76 -4.2 9.23 11.12 1 4 4 99.2 Å² 3 106.74 m³·mol^-1 34.4 Å³ 3 1 Yes Yes No No DB07761 415.4 3 3 10 7 3 3.5 9 0.036 mg/mL 3.63 -4.1 12.42 8.7 1 7 3 82.54 Å² 9 111.2 m³·mol^-1 42.81 Å³ 3 1 Yes Yes No Yes DB07486 476.4 1 1 5 4 3 4.5 5 0.00891 mg/mL 4.67 -4.7 3.3 0 3 1 55.56 Å² 6 113.08 m³·mol^-1 42.19 Å³ 3 1 Yes Yes No Yes DB03217 238.2 3 4 5 4 2 0.5 2 1.83 mg/mL 1.18 -2.1 1.22 -4.2 -1 4 3 77.76 Å² 2 59.74 m³·mol^-1 21.8 Å³ 2 1 Yes Yes No No DB04637 181.1 1 1 6 1 0 1.7 5 1.14 mg/mL 1.8 -2.2 16.84 -2 0 1 1 20.23 Å² 5 39.3 m³·mol^-1 16.63 Å³ 0 1 Yes No Yes No DB01959 289.3 0 4 4 7 2 2.7 4 0.106 mg/mL 2.69 -3.4 1.99 0 4 0 89.94 Å² 5 78.26 m³·mol^-1 29.69 Å³ 2 1 Yes Yes No No DB07267 313.4 1 4 3 5 4 3.3 3 0.0129 mg/mL 3.83 -4.4 15.03 7.68 1 5 1 63.59 Å² 3 102.92 m³·mol^-1 34.25 Å³ 4 1 Yes Yes No No DB13846 311.8 0 0 5 1 3 5.7 5 0.00171 mg/mL 5.41 -5.3 8.91 1 1 0 3.24 Å² 5 96.24 m³·mol^-1 35.67 Å³ 3 1 No Yes Yes No DB02950 324.1 2 2 1 7 3 -0.5 1 0.163 mg/mL 0.057 -3.3 12.13 0.28 0 6 2 109.27 Å² 1 80.33 m³·mol^-1 27.27 Å³ 3 1 Yes Yes No No DB08373 448.2 0 4 3 4 2 4.5 3 0.000466 mg/mL 3.72 -6 19.3 0 4 0 68.28 Å² 3 98.42 m³·mol^-1 39.85 Å³ 2 1 Yes Yes No No DB02386 167.1 3 3 5 4 0 -2.9 3 33.1 mg/mL -1.4 -0.7 -0.24 10.23 -1 4 3 83.55 Å² 3 38.86 m³·mol^-1 15.89 Å³ 0 1 Yes No No No DB07407 218.2 1 2 4 4 2 2.4 3 0.123 mg/mL 2.1 -3.2 3.13 -4.5 -1 3 1 59.67 Å² 3 57.18 m³·mol^-1 21.84 Å³ 2 1 Yes Yes No No DB13455 179.2 2 2 5 3 1 -1.7 4 1.56 mg/mL -1.4 -2.1 4.44 9.8 0 3 2 63.32 Å² 4 50.02 m³·mol^-1 18.82 Å³ 1 1 Yes No No No DB01997 242.0 0 3 0 5 2 2.4 0 0.757 mg/mL 2.21 -2.5 9.64 -1.3 0 3 1 74.5 Å² 1 51.86 m³·mol^-1 17.91 Å³ 2 1 Yes No No No DB13687 356.4 1 2 7 5 3 2.6 6 0.171 mg/mL 2.21 -3.3 13.95 7.9 1 4 1 48.47 Å² 6 101.94 m³·mol^-1 38.7 Å³ 3 1 Yes Yes No Yes DB02430 422.3 9 10 15 14 2 -5.8 6 40.6 mg/mL -4.8 -1 1.22 -3.6 -2 13 9 236.06 Å² 6 79.21 m³·mol^-1 35.56 Å³ 2 0 No No No No DB02172 163.2 5 4 6 5 1 -1.8 2 323.0 mg/mL -2.9 0.3 13.18 8.88 1 5 5 92.95 Å² 2 36.57 m³·mol^-1 15.9 Å³ 1 1 Yes No No No DB01459 492.6 0 3 8 6 5 6.1 9 0.0067 mg/mL 4.79 -4.9 8.32 1 4 0 67.65 Å² 7 155.25 m³·mol^-1 55.58 Å³ 5 1 Yes No No Yes DB04020 485.0 3 4 11 7 4 5.4 10 0.00471 mg/mL 6.04 -5 10.26 8.66 1 7 3 86.2 Å² 10 140.67 m³·mol^-1 53.4 Å³ 4 1 No No No Yes DB14028 270.7 1 1 1 3 3 3.0 1 0.0219 mg/mL 3.21 -4.1 12.3 2.85 0 2 1 41.46 Å² 1 76.7 m³·mol^-1 27.41 Å³ 3 1 Yes Yes No No DB02036 238.3 3 3 4 5 2 0.2 2 0.623 mg/mL 0.35 -2.6 8.89 -5.5 0 3 3 78.43 Å² 2 61.38 m³·mol^-1 22.66 Å³ 2 1 Yes Yes No No DB01446 174.2 1 0 2 2 2 1.8 2 1.15 mg/mL 1.9 -2.2 17.14 9.96 1 1 2 41.81 Å² 2 54.79 m³·mol^-1 20.19 Å³ 2 1 Yes Yes No No DB07197 373.2 3 5 8 6 2 3.0 5 0.0124 mg/mL 2.97 -4.5 2.98 -5 -2 6 3 104.06 Å² 5 77.28 m³·mol^-1 31.15 Å³ 2 1 Yes Yes No No DB04236 190.2 2 1 4 3 2 0.7 3 2.13 mg/mL 0.86 -2 15.11 9.36 1 2 3 62.04 Å² 3 56.34 m³·mol^-1 21.01 Å³ 2 1 Yes Yes No No DB01884 170.3 1 1 3 3 1 0.6 2 244.0 mg/mL 0.35 0.16 8.51 1 2 1 46.33 Å² 2 48.65 m³·mol^-1 19.78 Å³ 1 1 Yes Yes No No DB02404 342.4 1 1 21 7 0 -1.0 19 0.172 mg/mL -0.4 -3.3 9.97 -2.7 0 7 2 75.61 Å² 19 87 m³·mol^-1 40.13 Å³ 0 1 Yes Yes No No DB11750 410.9 2 4 4 4 4 2.7 2 0.0142 mg/mL 3.04 -4.5 12.47 -3.4 0 4 2 74.6 Å² 2 105.54 m³·mol^-1 41.97 Å³ 4 1 Yes Yes No No DB07170 253.2 2 4 3 7 3 -0.4 2 6.99 mg/mL -0.3 -1.6 13.97 5 0 6 2 99.08 Å² 2 59.99 m³·mol^-1 23.62 Å³ 3 1 Yes Yes No No DB07624 449.5 2 4 7 7 3 0.9 7 0.194 mg/mL 1.36 -3.4 10.63 7.15 1 5 2 103.94 Å² 6 104.93 m³·mol^-1 42.67 Å³ 3 1 Yes Yes No Yes DB07845 484.5 3 5 8 10 4 3.0 8 0.0122 mg/mL 3.41 -4.6 12.1 5.92 0 8 4 152.09 Å² 8 125.76 m³·mol^-1 47.97 Å³ 4 1 Yes No No Yes DB13790 388.8 0 1 6 6 4 3.1 5 0.167 mg/mL 2.73 -3.4 16.56 6.09 0 5 0 51.24 Å² 5 101.46 m³·mol^-1 40.49 Å³ 4 1 Yes Yes No No DB03878 382.4 2 5 6 7 4 2.8 5 0.00873 mg/mL 3.37 -4.6 12.01 4.34 0 6 2 92.69 Å² 5 112.18 m³·mol^-1 40.66 Å³ 4 1 Yes Yes No No DB06954 371.5 1 4 4 6 3 3.7 4 0.0268 mg/mL 2.69 -4.1 10.53 -6 0 5 1 103.53 Å² 4 92.82 m³·mol^-1 37.24 Å³ 3 1 Yes Yes No No DB03125 291.3 2 0 5 7 2 0.6 5 0.283 mg/mL 1.28 -3.1 17.33 7.16 1 6 3 106.76 Å² 5 81.67 m³·mol^-1 30.11 Å³ 2 1 Yes Yes No No DB02889 483.5 11 10 16 14 3 -6.3 6 159.0 mg/mL -5.8 -0.48 11.26 7.03 1 14 11 242.02 Å² 6 105.19 m³·mol^-1 46.69 Å³ 3 0 No No No Yes DB02497 259.2 5 6 12 9 0 -5.9 8 19.6 mg/mL -4.3 -1.1 1.51 9.38 -1 7 5 159.54 Å² 8 49.65 m³·mol^-1 21.42 Å³ 0 1 Yes No No No DB07505 416.6 1 2 10 5 3 3.6 10 0.00161 mg/mL 3.31 -5.4 11.06 1 4 1 58.64 Å² 9 117.69 m³·mol^-1 46.04 Å³ 3 1 Yes Yes No Yes DB08441 384.3 3 4 0 7 3 2.1 0 0.0773 mg/mL 1.72 -3.7 10.18 5.09 0 6 3 96.01 Å² 0 89.24 m³·mol^-1 33.7 Å³ 3 1 Yes Yes No No DB06968 218.3 0 2 7 4 2 1.1 7 0.973 mg/mL 1.45 -2.4 7.09 1 2 0 35.64 Å² 7 64.56 m³·mol^-1 25.14 Å³ 2 1 Yes Yes Yes No DB07273 318.8 2 4 4 6 2 2.0 3 1.51 mg/mL 1.41 -2.3 3.22 1.13 -1 5 2 100.7 Å² 2 75.93 m³·mol^-1 30.24 Å³ 2 1 Yes Yes No No DB00837 334.8 2 2 7 4 2 2.9 6 0.00693 mg/mL 3.31 -4.7 8.5 4.99 0 3 2 75.68 Å² 6 87.95 m³·mol^-1 33.53 Å³ 2 1 Yes Yes No No DB14084 194.2 1 2 6 3 1 2.6 5 0.466 mg/mL 3 -2.6 8.5 -6.1 0 2 1 46.53 Å² 5 53.94 m³·mol^-1 21.45 Å³ 1 1 Yes Yes No No DB03808 354.4 2 0 11 6 2 2.9 9 0.0142 mg/mL 2.77 -4.4 12.13 2 6 4 118.2 Å² 11 125.13 m³·mol^-1 40.85 Å³ 2 1 Yes Yes No No DB02425 354.6 0 1 21 2 0 10.3 21 1.82e-05 mg/mL 9.06 -7.3 -7 0 1 0 26.3 Å² 21 109.53 m³·mol^-1 49.08 Å³ 0 0 No No No No DB07375 288.4 0 2 0 2 4 3.4 0 0.00739 mg/mL 3.97 -4.6 -7.1 0 2 0 34.14 Å² 0 82.78 m³·mol^-1 33.79 Å³ 4 1 Yes Yes Yes No DB03322 259.3 2 1 7 3 2 2.9 6 0.0794 mg/mL 2.58 -3.5 14.09 9.67 1 3 2 41.49 Å² 6 76.83 m³·mol^-1 30.05 Å³ 2 1 Yes Yes No No DB07573 265.3 1 1 6 4 2 1.6 5 6.75 mg/mL 2.01 -1.6 14.08 6.66 0 4 1 41.93 Å² 5 75.66 m³·mol^-1 29.76 Å³ 2 1 Yes Yes No No DB13289 251.3 0 2 3 5 2 2.3 3 0.554 mg/mL -2.4 -2.7 -7.3 1 2 0 49.62 Å² 3 77.87 m³·mol^-1 27.18 Å³ 2 1 Yes No No No DB04085 236.2 0 4 4 7 2 -1.2 4 10.4 mg/mL -0.82 -1.4 -4.2 0 5 0 83.99 Å² 4 55.19 m³·mol^-1 21.09 Å³ 2 1 Yes No No No DB07701 379.5 0 1 6 4 4 4.2 6 0.0045 mg/mL 4.21 -4.9 17.02 8.62 1 4 0 38.77 Å² 6 112.11 m³·mol^-1 43.3 Å³ 4 1 Yes Yes Yes Yes DB04193 119.1 3 3 5 4 0 -3.6 3 423.0 mg/mL -3.8 0.55 2.22 9.16 0 4 3 83.55 Å² 3 26.91 m³·mol^-1 11.44 Å³ 0 1 Yes No No No DB13806 391.5 0 3 5 4 5 4.1 5 0.00188 mg/mL 4.41 -5.3 5.35 0 3 0 46.09 Å² 5 116.63 m³·mol^-1 41.76 Å³ 5 1 Yes Yes No No DB02103 269.7 2 4 3 7 3 0.4 2 3.69 mg/mL 0.43 -1.9 14.67 1.33 0 6 2 99.08 Å² 2 66.39 m³·mol^-1 25.87 Å³ 3 1 Yes Yes No No DB04532 117.1 0 0 0 1 2 2.0 0 5.31 mg/mL 2.07 -1.3 16.44 0 0 1 15.79 Å² 0 37.14 m³·mol^-1 12.82 Å³ 2 1 Yes No Yes No DB08459 411.2 0 3 5 6 4 4.8 6 0.00527 mg/mL 4.66 -4.9 10.67 2.86 0 4 1 83.82 Å² 5 105.99 m³·mol^-1 39.69 Å³ 4 1 Yes Yes No No DB02414 234.3 1 3 2 6 3 -0.4 2 11.8 mg/mL -1.6 -1.3 10.86 6.74 0 3 2 78.09 Å² 2 59.85 m³·mol^-1 23.46 Å³ 3 1 Yes No No No DB13766 491.6 1 1 10 4 4 6.0 9 0.000887 mg/mL 6.58 -5.7 13.78 7.76 1 3 1 35.58 Å² 9 144.13 m³·mol^-1 54.75 Å³ 4 1 No No Yes Yes DB07648 360.4 3 4 8 6 4 3.5 6 0.0275 mg/mL 2.48 -4.1 12.27 7.07 1 5 4 94.06 Å² 6 106.67 m³·mol^-1 38.77 Å³ 4 1 Yes Yes No Yes DB02673 529.6 1 3 11 7 6 4.4 10 9.86e-05 mg/mL 0.76 -6.8 14.81 -2.9 1 5 1 79.08 Å² 10 163.57 m³·mol^-1 60.36 Å³ 6 1 No No No Yes DB03633 510.7 2 3 28 7 0 7.1 26 0.000391 mg/mL 2.46 -6.2 1.86 -3.4 0 4 2 85.22 Å² 26 152.84 m³·mol^-1 63.31 Å³ 0 0 No No No No DB02727 131.2 3 1 5 4 0 -0.1 4 6.65 mg/mL 0.37 -1.3 14.82 10.25 1 4 3 70.64 Å² 3 46.47 m³·mol^-1 14.68 Å³ 0 1 Yes No No No DB07526 409.6 2 3 12 6 2 2.5 10 0.00755 mg/mL 2.17 -4.7 9.7 4.63 0 4 3 78.51 Å² 9 113.33 m³·mol^-1 45.48 Å³ 2 1 Yes Yes No No DB03487 114.1 2 2 0 4 1 -1.8 0 340.0 mg/mL -1.8 0.47 9.7 6.53 0 3 2 72.19 Å² 0 25.28 m³·mol^-1 10.08 Å³ 1 1 Yes No No No DB07625 372.5 2 1 10 6 2 3.1 9 0.00427 mg/mL 3.43 -4.9 11.06 9.27 1 5 2 82.81 Å² 9 108.51 m³·mol^-1 41.26 Å³ 2 1 Yes Yes No No DB03797 649.4 8 11 17 20 5 -8.2 11 2.21 mg/mL -14 -2.5 1.86 8.49 0 15 7 304.02 Å² 11 140.27 m³·mol^-1 58.17 Å³ 5 0 No No No Yes DB03267 395.5 1 4 9 8 3 4.4 8 0.16 mg/mL 2.48 -3.4 7.86 -0.69 0 4 2 98.4 Å² 8 112 m³·mol^-1 42.91 Å³ 3 1 Yes Yes No Yes DB07990 262.7 0 1 6 3 1 2.8 6 0.822 mg/mL 2.82 -2.5 -4.9 0 2 0 35.53 Å² 6 64.73 m³·mol^-1 25.61 Å³ 1 1 Yes Yes Yes No DB06902 212.3 1 1 3 1 2 4.3 2 0.0209 mg/mL 4.35 -4 10.08 -5.5 0 1 1 20.23 Å² 2 77.29 m³·mol^-1 24.42 Å³ 2 1 Yes Yes Yes No DB08732 398.5 3 4 14 7 2 2.1 11 0.0146 mg/mL 2.45 -4.4 12.7 -2.4 0 4 3 104.73 Å² 11 108.05 m³·mol^-1 42.25 Å³ 2 1 Yes Yes No No DB13970 270.5 0 0 14 1 0 7.1 14 6.0e-06 mg/mL 2.23 -7.7 1 0 0 0 Å² 14 100.46 m³·mol^-1 38.58 Å³ 0 1 Yes Yes No No DB07925 278.3 3 5 7 5 1 0.0 6 15.4 mg/mL 0.46 -1.3 1.81 -6.2 -1 5 3 94.83 Å² 6 67.22 m³·mol^-1 26.42 Å³ 1 1 Yes Yes No No DB01475 353.5 0 1 8 4 3 3.6 8 0.0154 mg/mL 3.84 -4.4 6.88 0 3 0 38.77 Å² 8 103.26 m³·mol^-1 39.33 Å³ 3 1 Yes Yes Yes Yes DB03854 102.2 2 0 4 2 0 -0.5 4 89.1 mg/mL -0.4 -0.06 10.51 2 2 2 52.04 Å² 4 31.98 m³·mol^-1 13.11 Å³ 0 1 Yes No No No DB08682 355.8 1 2 6 5 2 3.4 4 0.0213 mg/mL 2.89 -4.2 12.89 -2.1 0 3 1 64.63 Å² 5 95.09 m³·mol^-1 36.18 Å³ 2 1 Yes Yes No No DB02521 206.2 3 5 3 5 2 1.1 0 2.4 mg/mL 1.02 -1.9 4.78 -5.6 -1 5 3 94.83 Å² 0 52.11 m³·mol^-1 18.31 Å³ 2 1 Yes Yes No No DB14573 95.0 3 4 3 4 0 -2.0 0 -1 1.8 -2 4 0 86.25 Å² 0 11.29 m³·mol^-1 4.93 Å³ 0 1 Yes No No No DB08614 488.5 3 5 10 9 2 3.5 10 0.00659 mg/mL 1.03 -4.9 8.17 0.23 0 6 3 124.68 Å² 8 115.91 m³·mol^-1 45.15 Å³ 2 1 Yes No No No DB08791 346.3 1 6 3 9 3 0.9 3 0.103 mg/mL 0.96 -3.5 13.78 2.88 0 6 1 140.87 Å² 3 84.04 m³·mol^-1 30.86 Å³ 3 1 Yes Yes No No DB13408 222.2 0 4 6 8 0 2.8 8 0.153 mg/mL 2.11 -3.2 -5.8 0 6 0 104.74 Å² 8 48.76 m³·mol^-1 20.34 Å³ 0 1 Yes Yes No No DB07182 389.4 4 4 11 7 2 0.8 10 0.00467 mg/mL 1.93 -4.9 1.9 10.92 -1 7 4 139 Å² 9 106.43 m³·mol^-1 39.38 Å³ 2 1 Yes Yes No No DB02115 416.4 5 6 9 9 4 -0.1 4 0.661 mg/mL 0.46 -2.8 8.96 -3 0 9 5 145.91 Å² 4 101.85 m³·mol^-1 41.25 Å³ 4 1 Yes Yes No No DB08710 398.4 1 4 6 8 4 3.0 5 0.114 mg/mL 2.66 -3.6 3.94 -1.3 -1 6 2 109.06 Å² 5 105.81 m³·mol^-1 38.64 Å³ 4 1 Yes Yes No No DB03616 946.1 4 8 21 19 4 4.1 17 0.0231 mg/mL 4.87 -4.6 11.4 7.6 1 15 4 257.56 Å² 18 268.12 m³·mol^-1 102.16 Å³ 4 0 No No No Yes DB15586 154.1 1 2 1 4 2 -0.9 0 163.0 mg/mL -0.38 0.02 11.65 -4.3 0 3 1 55.76 Å² 0 37.03 m³·mol^-1 13.77 Å³ 2 1 Yes No No No DB02946 334.7 1 1 5 2 2 4.4 4 0.000605 mg/mL 5.76 -5.7 4.22 2.15 0 2 1 32.59 Å² 4 84.81 m³·mol^-1 33.35 Å³ 2 1 No No Yes No DB03136 303.1 1 0 1 2 2 2.8 0 0.0148 mg/mL 2.83 -4.4 8.59 1 1 2 51.61 Å² 1 75.02 m³·mol^-1 24.19 Å³ 2 1 Yes Yes No No DB02788 88.1 1 2 2 2 0 -0.3 1 473.0 mg/mL -0.14 0.73 13.72 -3.4 0 2 1 37.3 Å² 1 22.39 m³·mol^-1 9.06 Å³ 0 1 Yes No Yes No DB11107 149.1 3 6 5 6 0 -1.0 3 566.0 mg/mL -1.8 0.48 2.72 -4.3 -2 6 3 117.89 Å² 3 37.05 m³·mol^-1 11.26 Å³ 0 1 Yes No No No DB02902 507.3 6 12 13 18 3 -5.0 8 5.05 mg/mL -7.1 -2 -2.1 4.94 -4 14 6 275.97 Å² 8 94.93 m³·mol^-1 39.36 Å³ 3 0 No No No Yes DB00616 515.6 2 4 15 8 4 4.0 13 0.00225 mg/mL 4.68 -5.4 4.29 1.32 -1 6 2 111.16 Å² 13 138.16 m³·mol^-1 57.2 Å³ 4 0 No No No Yes DB03513 257.1 2 2 4 4 2 -4.5 3 11.6 mg/mL -2.1 -1.4 1.67 9.39 0 4 3 79.11 Å² 3 60.45 m³·mol^-1 20.25 Å³ 2 1 Yes No No No DB03532 521.2 7 12 14 18 3 -5.1 8 10.5 mg/mL -4 -1.7 1 2.52 -4 15 8 285.58 Å² 8 99.16 m³·mol^-1 40.64 Å³ 3 0 No No No Yes DB04626 539.6 11 6 12 16 4 -7.0 6 53.3 mg/mL -6.5 -1 12.29 9.73 5 16 11 283.64 Å² 6 120.91 m³·mol^-1 54.29 Å³ 4 0 No No No Yes DB08143 492.9 2 3 8 7 4 4.7 6 0.00139 mg/mL 2.88 -5.6 11.57 3.72 0 4 2 81.75 Å² 6 122.12 m³·mol^-1 46.43 Å³ 4 1 Yes No No Yes DB08215 241.4 2 3 5 5 1 2.8 5 0.034 mg/mL 2.88 -3.8 14.31 6.72 0 5 2 62.73 Å² 5 74.06 m³·mol^-1 27.19 Å³ 1 1 Yes Yes No No DB01622 446.6 0 2 6 6 4 3.1 6 0.0569 mg/mL 2.83 -3.9 8.36 1 5 0 47.1 Å² 5 126.95 m³·mol^-1 49.62 Å³ 4 1 Yes Yes No No DB03329 111.2 0 1 1 1 1 1.3 0 3.37 mg/mL 1.44 -1.5 7.64 0.5 0 1 1 12.89 Å² 0 32.22 m³·mol^-1 11.34 Å³ 1 1 Yes No Yes No DB13429 209.7 2 0 2 3 2 1.6 2 0.764 mg/mL 2.39 -2.4 9.01 1 3 2 36.42 Å² 1 59.33 m³·mol^-1 22.1 Å³ 2 1 Yes Yes Yes No DB04717 715.8 14 7 23 21 4 -9.2 16 29.2 mg/mL -8.8 -1.4 13.09 10.48 7 21 14 374.37 Å² 16 164.53 m³·mol^-1 72.47 Å³ 4 0 No No No Yes DB13396 367.4 3 4 8 7 3 -0.5 7 0.0177 mg/mL -0.42 -4.3 1.68 9.2 0 5 3 112.73 Å² 7 98.37 m³·mol^-1 38.13 Å³ 3 1 Yes No No Yes DB01673 750.5 9 14 24 24 3 -4.1 15 9.58 mg/mL -5.1 -1.9 1.73 -3.7 -3 17 10 355.81 Å² 15 150.18 m³·mol^-1 64.86 Å³ 3 0 No No No Yes DB03511 194.1 5 6 6 7 1 -2.3 1 295.0 mg/mL -2.6 0.18 3.21 -3.7 -1 7 5 127.45 Å² 1 35.79 m³·mol^-1 16.27 Å³ 1 1 Yes No No No DB03861 204.2 5 4 6 6 1 -2.0 2 56.1 mg/mL -2.9 -0.56 12.39 7.25 1 5 5 101.82 Å² 2 47.63 m³·mol^-1 20.14 Å³ 1 1 Yes No No No DB13411 419.0 0 1 7 3 4 6.3 7 0.000838 mg/mL 6.11 -5.7 17.02 6.53 0 3 0 23.55 Å² 7 125.31 m³·mol^-1 46.66 Å³ 4 1 No No Yes Yes DB02281 267.2 4 6 5 9 3 -2.2 2 10.3 mg/mL -2.3 -1.4 11.89 3.38 0 8 5 150.4 Å² 2 64.16 m³·mol^-1 25.12 Å³ 3 1 Yes No No No DB04461 660.8 4 8 16 12 5 3.6 12 0.0112 mg/mL 4.89 -4.8 3.8 -4 8 8 212.36 Å² 12 181.86 m³·mol^-1 72.88 Å³ 5 0 No No No Yes DB03347 182.2 0 1 6 4 0 0.6 6 15.9 mg/mL 1.18 -1.1 -9.1 0 1 0 44.76 Å² 6 42.34 m³·mol^-1 17.86 Å³ 0 1 Yes Yes No No DB03790 181.2 2 4 5 5 0 -3.6 4 43.9 mg/mL -4.5 -0.62 1.55 8.69 0 5 2 97.46 Å² 4 39.1 m³·mol^-1 16.88 Å³ 0 1 Yes No No No DB13215 794.0 4 9 8 10 4 5.1 4 0.00799 mg/mL 7.09 -5 -3.4 -6.5 -2 9 4 175.5 Å² 4 142.77 m³·mol^-1 56.42 Å³ 4 0 No No No No DB11128 18.0 1 0 0 1 0 -0.7 0 -0.98 8.86 1 0 1 0 Å² 0 16.31 m³·mol^-1 2.38 Å³ 0 1 No No Yes No DB08355 321.3 2 5 4 7 4 2.2 3 0.244 mg/mL 2.85 -3.1 3.19 2.18 -1 6 2 92.93 Å² 3 99.86 m³·mol^-1 33.92 Å³ 4 1 Yes Yes No No DB08031 446.5 2 3 6 6 5 5.3 4 0.000943 mg/mL 5.2 -5.7 3.79 -1.2 -1 4 2 80.56 Å² 4 127.01 m³·mol^-1 49.9 Å³ 5 1 No Yes No No DB11480 225.2 1 5 1 8 1 0.8 1 0.109 mg/mL 1.22 -3.3 12.37 -0.85 0 5 1 129.37 Å² 3 52.82 m³·mol^-1 19.18 Å³ 1 1 Yes Yes No No DB03190 468.5 7 8 20 12 2 -0.8 13 12.9 mg/mL -1.2 -1.6 11.84 -3 0 11 7 195.6 Å² 13 105.56 m³·mol^-1 47.52 Å³ 2 0 No No No No DB08090 316.4 4 4 11 7 2 0.9 7 3.71 mg/mL 0.95 -1.9 12.16 2.52 0 7 4 105.75 Å² 7 80.43 m³·mol^-1 35.59 Å³ 2 1 Yes Yes No No DB11490 311.4 2 2 4 4 5 2.1 2 1.36 mg/mL 1.68 -2.4 10.2 8.81 1 4 2 52.93 Å² 2 89.29 m³·mol^-1 33.3 Å³ 5 1 Yes Yes No No DB02335 102.2 1 0 0 2 1 -0.2 0 12.2 mg/mL 0.21 -0.92 9.3 1 2 1 38.38 Å² 0 27.7 m³·mol^-1 10.08 Å³ 1 1 Yes No Yes No DB07585 274.7 0 3 1 6 4 1.4 1 0.117 mg/mL 1.24 -3.4 12.01 6.83 0 4 2 73.49 Å² 1 73.65 m³·mol^-1 26.86 Å³ 4 1 Yes Yes No No DB03626 311.3 0 2 4 5 3 2.5 4 0.0646 mg/mL 2.08 -3.7 12.61 -4.6 0 4 0 57.53 Å² 4 88.66 m³·mol^-1 33.16 Å³ 3 1 Yes Yes No No DB07419 416.8 2 3 7 5 2 3.6 7 0.00426 mg/mL 4.16 -5 11.95 -4 0 4 2 82.35 Å² 6 94.35 m³·mol^-1 36.22 Å³ 2 1 Yes Yes No No DB02808 436.3 3 5 14 7 0 3.0 12 0.0896 mg/mL 3.98 -3.7 1.77 -2 5 3 113.29 Å² 12 97.66 m³·mol^-1 38.8 Å³ 0 1 Yes Yes No No DB15581 254.2 2 3 3 4 3 2.2 1 0.105 mg/mL 3.01 -3.4 6.58 -5.4 -1 4 2 66.76 Å² 1 70.93 m³·mol^-1 25.73 Å³ 3 1 Yes Yes No No DB07564 329.4 2 3 4 9 4 1.4 4 0.231 mg/mL -0.26 -3.2 11.13 6.76 0 7 4 120.66 Å² 4 91.86 m³·mol^-1 35.44 Å³ 4 1 Yes Yes No No DB15488 786.7 12 13 26 20 5 -2.1 13 3.6 mg/mL -0.95 -2.3 9.01 -3.7 0 19 12 324.44 Å² 14 180.82 m³·mol^-1 77.02 Å³ 5 0 No No No Yes DB04363 586.7 4 6 13 10 4 1.9 10 0.0239 mg/mL 1.09 -4.4 3.77 5.88 -2 7 5 160.95 Å² 11 169.27 m³·mol^-1 65.89 Å³ 4 0 No No No Yes DB04185 117.1 1 2 2 3 0 -1.2 3 212.0 mg/mL -1.9 0.26 2.71 9.53 0 3 2 63.32 Å² 3 29.62 m³·mol^-1 12.51 Å³ 0 1 Yes No No No DB04520 260.3 2 3 3 5 3 1.0 2 11.2 mg/mL 0.55 -1.4 9.49 -4 0 3 2 69.64 Å² 2 68.88 m³·mol^-1 26.77 Å³ 3 1 Yes Yes No No DB08209 269.3 1 2 5 5 2 3.3 4 0.0869 mg/mL 3.31 -3.5 3.15 3.79 -1 5 1 65.26 Å² 4 82.06 m³·mol^-1 29.14 Å³ 2 1 Yes Yes No No DB03855 233.1 7 7 12 9 0 -6.5 6 15.6 mg/mL -4.1 -1.2 3.4 1.47 -2 8 7 159.71 Å² 6 52.3 m³·mol^-1 18.11 Å³ 0 1 No No No No DB04299 116.1 2 4 4 4 0 -0.4 0 24.1 mg/mL -0.041 -0.68 3.05 -2 4 2 74.6 Å² 2 24.61 m³·mol^-1 9.19 Å³ 0 1 Yes No No No DB07151 278.3 1 2 3 4 3 3.3 2 0.0129 mg/mL 3.18 -4.3 9 -2.1 0 4 1 62.02 Å² 2 80.7 m³·mol^-1 30.11 Å³ 3 1 Yes Yes No No DB07814 346.4 3 5 4 6 5 -0.0 1 1.95 mg/mL 0.35 -2.2 4.16 -0.9 -1 5 3 104.06 Å² 1 86.42 m³·mol^-1 23.92 Å³ 5 1 Yes Yes No No DB03897 166.2 2 3 5 3 1 1.3 3 2.71 mg/mL 1.75 -1.8 4.21 -6 -1 3 2 57.53 Å² 3 43.95 m³·mol^-1 16.97 Å³ 1 1 Yes Yes No No DB04752 717.0 2 5 41 9 0 12.0 39 7.64e-05 mg/mL 11.73 -7 1.89 -2.8 -1 5 2 128.59 Å² 39 200.78 m³·mol^-1 86.36 Å³ 0 0 No No No No DB08067 382.4 3 3 7 9 5 0.5 5 0.0111 mg/mL 1.29 -4.6 9.82 6.91 0 4 5 112.16 Å² 5 127.67 m³·mol^-1 41.54 Å³ 5 1 Yes Yes No No DB01960 459.2 6 9 11 16 3 -3.2 6 7.91 mg/mL -3.1 -1.8 1.77 20.6 -2 14 8 237.93 Å² 6 111.95 m³·mol^-1 37.7 Å³ 3 0 No No No Yes DB04051 178.2 1 2 6 2 1 2.5 5 0.204 mg/mL 2.94 -2.9 4.94 -1 2 1 37.3 Å² 5 51.17 m³·mol^-1 20.11 Å³ 1 1 Yes Yes Yes No DB04773 290.3 1 4 12 7 0 0.3 11 7.82 mg/mL 0.31 -1.6 15.41 -2.6 0 4 1 99.13 Å² 11 68.18 m³·mol^-1 29.97 Å³ 0 1 Yes Yes No No DB04163 268.3 2 2 2 4 3 2.9 2 0.023 mg/mL 3.23 -4.1 16.67 6.58 0 4 2 77.82 Å² 2 81.14 m³·mol^-1 27.92 Å³ 3 1 Yes Yes No No DB13441 556.5 0 8 16 12 4 2.2 16 0.0115 mg/mL 2.37 -4.7 3.84 0 8 0 156.76 Å² 16 142.39 m³·mol^-1 55.54 Å³ 4 0 No No No Yes DB02087 193.2 1 2 1 3 1 0.6 1 2.18 mg/mL 0.86 -2 8.59 0 2 1 60.16 Å² 1 38.65 m³·mol^-1 14.87 Å³ 1 1 Yes No No No DB14733 690.7 4 10 13 19 6 -0.1 6 0.131 mg/mL -0.97 -3.7 3.19 0.43 -2 13 4 256.48 Å² 9 163.59 m³·mol^-1 64.88 Å³ 6 0 No No No Yes DB07756 426.4 3 3 7 4 3 3.4 6 0.00422 mg/mL 3.18 -5 7.59 8.42 1 4 3 79.37 Å² 6 105.05 m³·mol^-1 40.02 Å³ 3 1 Yes Yes No Yes DB07411 165.0 3 2 5 3 1 0.2 3 1.84 mg/mL 1.54 -2 9.08 1 3 3 66.48 Å² 3 42.97 m³·mol^-1 18.22 Å³ 1 1 Yes Yes No No DB14122 270.3 2 3 6 4 2 3.5 3 0.0777 mg/mL 3.78 -3.5 7.2 -4.9 0 4 2 66.76 Å² 4 77.3 m³·mol^-1 28.42 Å³ 2 1 Yes Yes No No DB08763 363.3 4 4 10 8 2 0.2 6 0.0262 mg/mL 0.9 -4.1 1.41 11.48 0 6 5 145.73 Å² 7 102.3 m³·mol^-1 35.3 Å³ 2 1 Yes Yes No No DB08294 197.1 2 5 4 6 1 1.4 2 1.86 mg/mL 1.25 -2 2.86 -6.7 -2 5 2 103.35 Å² 3 46.67 m³·mol^-1 17.11 Å³ 1 1 Yes Yes No No DB08081 241.3 1 3 8 5 1 1.9 7 4.28 mg/mL 1.17 -1.8 10.31 -3.9 0 3 1 72.47 Å² 7 61.18 m³·mol^-1 25.36 Å³ 1 1 Yes Yes No No DB13582 189.1 1 7 3 7 0 1.7 5 2.25 mg/mL -1.3 -2.2 3.05 -4.2 -3 7 1 140.62 Å² 5 68.14 m³·mol^-1 14.23 Å³ 0 1 Yes No No No DB01753 760.4 9 15 20 25 5 -7.6 13 -9.3 0.66 4.87 -3 18 9 380.99 Å² 13 164.89 m³·mol^-1 63.5 Å³ 5 0 No No No Yes DB07231 431.5 3 5 13 9 3 1.4 9 0.484 mg/mL 1.01 -3 3.81 -3.3 -1 6 3 128.34 Å² 9 109.92 m³·mol^-1 44.52 Å³ 3 1 Yes Yes No Yes DB08561 392.4 0 3 6 6 4 6.6 6 0.0176 mg/mL 3.96 -4.4 -5.2 0 3 0 66.92 Å² 6 116.68 m³·mol^-1 39.88 Å³ 4 1 Yes Yes No Yes DB03707 180.3 1 0 3 2 1 2.2 3 0.401 mg/mL 2.72 -2.6 6.41 0 2 1 38.38 Å² 3 56.05 m³·mol^-1 20.21 Å³ 1 1 Yes Yes Yes No DB04154 343.4 0 4 4 6 4 2.4 3 0.0245 mg/mL 2.85 -4.2 1.36 0 4 0 63.39 Å² 3 121.83 m³·mol^-1 36.51 Å³ 4 1 Yes Yes No No DB04195 274.2 6 7 9 9 1 -3.5 3 31.8 mg/mL -2.8 -0.94 1.15 -3 -2 8 6 156.91 Å² 3 51.82 m³·mol^-1 22.39 Å³ 1 1 No No No No DB03351 331.4 3 4 3 7 4 2.2 3 0.0267 mg/mL 2.02 -4.1 16.06 5.14 0 7 3 115.63 Å² 3 101.65 m³·mol^-1 35.57 Å³ 4 1 Yes Yes No No DB03699 867.6 10 17 32 26 3 -6.2 23 3.84 mg/mL -7.2 -2.4 0.82 4.98 -5 19 10 400.93 Å² 23 183.1 m³·mol^-1 76.92 Å³ 3 0 No No No Yes DB13354 179.2 1 1 5 3 1 1.8 5 0.514 mg/mL 2.05 -2.5 15.69 0 1 1 52.32 Å² 5 50.06 m³·mol^-1 19.58 Å³ 1 1 Yes Yes No No DB03738 276.4 4 4 12 6 0 -1.0 6 -1.6 8.47 -2.8 0 4 5 98.66 Å² 7 70.12 m³·mol^-1 28.75 Å³ 0 1 Yes No No No DB07993 314.4 2 1 4 4 4 3.7 4 0.00197 mg/mL 3.46 -5.2 16.29 7.12 1 3 3 66.73 Å² 4 99.94 m³·mol^-1 35.81 Å³ 4 1 Yes Yes No No DB04304 196.2 6 7 11 7 0 -3.3 5 159.0 mg/mL -3.4 -0.09 3.39 -3 -1 7 6 138.45 Å² 5 38.27 m³·mol^-1 17.21 Å³ 0 1 No No No No DB03673 171.2 2 2 4 3 1 -1.6 3 1.61 mg/mL -1.3 -2 2.6 9.27 0 3 2 63.32 Å² 3 42.12 m³·mol^-1 16.88 Å³ 1 1 Yes No No No DB06924 209.2 1 4 5 5 1 1.5 5 0.445 mg/mL 1.86 -2.7 3.94 -1 4 1 83.12 Å² 5 52.64 m³·mol^-1 19.68 Å³ 1 1 Yes Yes No No DB02345 168.1 2 2 3 3 0 -3.1 2 325.0 mg/mL -4.1 0.29 1.27 8.42 0 3 2 63.32 Å² 2 33.45 m³·mol^-1 10.67 Å³ 0 1 Yes No No No DB01631 172.3 0 1 8 2 0 3.6 8 0.0455 mg/mL 3.29 -3.6 -7 0 1 0 26.3 Å² 8 49.65 m³·mol^-1 21.67 Å³ 0 1 Yes Yes Yes No DB02656 307.3 0 1 2 4 4 2.0 2 0.127 mg/mL 3.41 -3.4 15.95 3.47 0 4 0 38.77 Å² 2 98.5 m³·mol^-1 32.75 Å³ 4 1 Yes Yes Yes No DB04329 129.2 0 1 0 1 2 2.1 0 2.81 mg/mL 1.75 -1.7 5.26 0 1 0 12.89 Å² 0 40.35 m³·mol^-1 13.85 Å³ 2 1 Yes No Yes No DB08838 130.2 3 0 4 4 0 -1.5 5 3.61 mg/mL -1.2 -1.6 12.61 2 4 4 87.92 Å² 4 48.09 m³·mol^-1 15.01 Å³ 0 1 Yes No No No DB08778 275.4 2 2 4 4 2 4.1 4 0.0245 mg/mL 3.85 -4 14.37 2.4 0 4 2 68.01 Å² 4 80.11 m³·mol^-1 29.93 Å³ 2 1 Yes Yes No No DB02984 327.4 1 2 5 5 3 3.8 5 0.00455 mg/mL 3.77 -4.9 16.13 4.62 0 5 1 56.27 Å² 5 93.29 m³·mol^-1 35.19 Å³ 3 1 Yes Yes No No DB04110 153.1 1 3 1 4 1 2.3 0 2.26 mg/mL 2.12 -1.8 7.17 -6.7 -1 3 1 63.37 Å² 1 39.4 m³·mol^-1 14.26 Å³ 1 1 Yes No No No DB13541 264.3 3 3 4 7 2 -0.7 2 1.42 mg/mL -0.45 -2.3 11.64 2.12 0 5 3 108.02 Å² 2 71.32 m³·mol^-1 26.87 Å³ 2 1 Yes No No No DB08572 370.4 3 4 6 9 3 3.2 6 0.0471 mg/mL 4.06 -3.9 11.61 3.72 0 7 3 145.58 Å² 7 103.34 m³·mol^-1 39.07 Å³ 3 1 Yes Yes No Yes DB02384 181.1 2 3 4 3 1 1.8 1 0.415 mg/mL 1.76 -2.7 2.47 -6 -1 3 1 60.36 Å² 2 55.79 m³·mol^-1 15.94 Å³ 1 1 Yes No No No DB04118 491.5 3 3 8 7 6 5.6 6 0.00404 mg/mL 5.29 -5.1 9.5 4.21 0 6 3 94.39 Å² 6 140.21 m³·mol^-1 52.97 Å³ 6 1 No No No Yes DB07982 435.5 2 5 8 9 4 1.7 6 0.401 mg/mL 1.49 -3 13.58 6.26 0 7 2 99.41 Å² 6 123.71 m³·mol^-1 47.99 Å³ 4 1 Yes Yes No Yes DB13217 329.8 1 3 5 3 3 4.4 4 0.00136 mg/mL 5.06 -5.4 4.82 1.3 -1 3 1 50.19 Å² 4 97.03 m³·mol^-1 34 Å³ 3 1 No Yes No No DB13239 488.2 3 2 7 4 3 4.1 5 0.00115 mg/mL 4.49 -5.6 11.23 8.84 1 3 3 61.36 Å² 5 109.66 m³·mol^-1 43.17 Å³ 3 1 Yes No No No DB03936 214.1 4 5 7 7 1 -3.1 3 38.6 mg/mL -2.1 -0.74 1.23 -3.5 -2 6 4 116.45 Å² 3 39.8 m³·mol^-1 17.38 Å³ 1 1 Yes No No No DB09283 205.3 0 3 3 5 2 1.6 3 1.93 mg/mL 1.25 -2 1.02 0 4 0 46.32 Å² 3 71.38 m³·mol^-1 22.55 Å³ 2 1 Yes Yes No No DB04370 201.2 2 5 4 6 0 -3.1 4 53.8 mg/mL -2.3 -0.57 -1.9 8.99 -1 6 3 117.69 Å² 4 38.64 m³·mol^-1 16.76 Å³ 0 1 Yes No No No DB11183 746.9 3 9 15 11 5 4.8 12 7.65e-05 mg/mL 2.68 -7 -2.3 3.52 -2 10 0 177.85 Å² 12 218.8 m³·mol^-1 77.18 Å³ 5 0 No No No Yes DB02917 389.4 2 5 7 7 3 2.0 5 0.0194 mg/mL 2.29 -4.3 9.82 3.07 0 5 2 99.6 Å² 4 97.29 m³·mol^-1 38.72 Å³ 3 1 Yes Yes No No DB07577 214.3 2 2 2 4 2 1.9 2 0.771 mg/mL 2.14 -2.4 17.22 7.77 1 4 2 77.82 Å² 2 66.74 m³·mol^-1 23.51 Å³ 2 1 Yes Yes No No DB07794 327.3 1 4 2 7 5 1.9 2 0.0431 mg/mL 2.83 -3.9 13.47 2.61 0 5 2 97.78 Å² 2 108.19 m³·mol^-1 33.93 Å³ 5 1 Yes Yes No No DB02965 290.2 6 6 10 10 0 -5.6 8 5.55 mg/mL -4.5 -1.7 -1 9.33 -1 9 6 184.84 Å² 7 57.85 m³·mol^-1 24.72 Å³ 0 1 No No No No DB02978 147.2 3 3 5 4 0 -2.6 3 217.0 mg/mL -2.6 0.17 2.44 8.99 0 4 3 83.55 Å² 3 35.46 m³·mol^-1 15.05 Å³ 0 1 Yes No No No DB01515 289.3 1 3 3 5 3 1.0 4 3.82 mg/mL -0.59 -1.9 3.15 9.54 0 4 1 66.84 Å² 4 76.39 m³·mol^-1 29.93 Å³ 3 1 Yes No No No DB01938 280.3 2 2 5 5 3 1.6 4 0.104 mg/mL 1.07 -3.4 12.75 8.01 1 3 3 83.8 Å² 4 82.79 m³·mol^-1 30.46 Å³ 3 1 Yes Yes No No DB08077 383.2 3 3 8 6 2 3.9 5 0.00321 mg/mL 4.65 -5.1 3.38 -4.4 -1 4 3 87.66 Å² 5 97.42 m³·mol^-1 37.62 Å³ 2 1 Yes Yes No No DB03682 256.2 2 4 4 5 3 2.7 2 0.0727 mg/mL 2.47 -3.6 2.87 -4.5 -2 4 2 87.74 Å² 2 65.74 m³·mol^-1 24.79 Å³ 3 1 Yes Yes No No DB03889 523.4 7 8 19 12 1 -2.5 13 -2 1.77 9.31 -1 10 7 202.52 Å² 13 122.92 m³·mol^-1 46.93 Å³ 1 0 No No No No DB09028 190.2 1 1 0 3 3 1.2 0 8.14 mg/mL -0.28 -1.4 9.82 1 2 1 32.34 Å² 0 56.93 m³·mol^-1 20.35 Å³ 3 1 Yes Yes Yes No DB01887 620.7 6 6 20 11 5 1.9 14 0.148 mg/mL 0.94 -3.6 12.09 -2.9 0 9 6 166.81 Å² 14 163.43 m³·mol^-1 66.28 Å³ 5 0 No No No Yes DB14511 59.0 0 2 0 2 0 1.2 0 490.0 mg/mL -0.22 0.8 4.54 -1 2 0 40.13 Å² 0 23.48 m³·mol^-1 4.96 Å³ 0 1 Yes No No No DB15664 173.2 2 1 1 2 2 2.5 0 0.544 mg/mL 2.34 -2.5 10.12 4.98 0 2 2 46.25 Å² 0 54.23 m³·mol^-1 18.96 Å³ 2 1 Yes Yes No No DB08476 212.3 2 1 0 3 1 2.5 0 0.444 mg/mL 2 -2.7 14.93 8.44 1 2 2 55.12 Å² 0 62.22 m³·mol^-1 25.19 Å³ 1 1 Yes Yes No No DB08370 290.2 1 2 4 3 1 0.3 5 0.0533 mg/mL -0.016 -3.7 1.46 9.14 0 3 2 63.32 Å² 5 65.16 m³·mol^-1 26.15 Å³ 1 1 Yes Yes No No DB01768 467.4 6 8 13 12 3 -1.9 7 3.88 mg/mL -1.1 -2.1 2.81 -1.3 -1 10 6 192.08 Å² 7 107.81 m³·mol^-1 44.68 Å³ 3 1 No No No Yes DB04359 108.1 1 3 2 3 0 -0.4 1 20.2 mg/mL -0.23 -0.73 -1.3 -1 3 1 54.37 Å² 1 20.69 m³·mol^-1 8.59 Å³ 0 1 Yes No No No DB02553 867.1 14 10 45 22 0 -10. 37 -13 1.44 10.99 4 16 14 377.34 Å² 37 220.19 m³·mol^-1 94.37 Å³ 0 0 No No No No DB01533 291.5 0 0 6 1 2 4.8 6 0.0539 mg/mL 4.91 -3.7 9.22 1 1 0 3.24 Å² 6 96.17 m³·mol^-1 33.69 Å³ 2 1 Yes Yes Yes No DB07093 351.8 1 5 5 7 3 3.9 4 0.0118 mg/mL 1.43 -4.5 3.74 2.3 -1 5 1 90.81 Å² 4 81.66 m³·mol^-1 32.58 Å³ 3 1 Yes Yes No No DB01920 301.2 4 6 7 9 2 -0.4 3 20.6 mg/mL -0.66 -1.2 12.2 -3 0 8 4 145.2 Å² 4 67.51 m³·mol^-1 27.03 Å³ 2 1 Yes No No No DB02178 120.1 0 1 2 1 1 1.3 2 2.08 mg/mL 1.45 -1.8 14.98 -7 0 1 0 17.07 Å² 2 36.44 m³·mol^-1 12.91 Å³ 1 1 Yes No Yes No DB03102 271.2 3 5 6 7 2 0.8 2 0.184 mg/mL 1.47 -3.2 1.84 -4.2 -2 6 3 112.93 Å² 3 60.9 m³·mol^-1 24.55 Å³ 2 1 Yes Yes No No DB06983 331.4 2 4 6 6 4 1.8 5 0.0308 mg/mL 1.99 -4 14.54 4.82 0 5 2 75.34 Å² 5 107.26 m³·mol^-1 36.31 Å³ 4 1 Yes Yes No No DB02072 287.3 3 5 6 6 2 1.6 2 0.053 mg/mL 2.36 -3.7 1.98 -7.4 -2 5 3 103.7 Å² 3 67.03 m³·mol^-1 26.65 Å³ 2 1 Yes Yes No No DB07877 465.4 2 3 7 8 4 3.2 7 0.0443 mg/mL 3.43 -4 18.4 10.55 1 7 2 100.11 Å² 7 113.8 m³·mol^-1 44.11 Å³ 4 1 Yes Yes No Yes DB03174 124.0 2 4 4 4 0 -2.0 2 23.2 mg/mL -1.9 -0.73 1.69 -7.3 -1 4 2 74.6 Å² 2 22.71 m³·mol^-1 8.75 Å³ 0 1 Yes No No No DB07581 271.4 3 3 9 4 1 0.7 7 0.389 mg/mL 0.3 -2.8 4.52 9.87 0 4 3 83.55 Å² 7 75.24 m³·mol^-1 31.75 Å³ 1 1 Yes Yes No No DB01793 377.2 3 4 5 6 3 3.4 3 0.00214 mg/mL 2.81 -5.2 3.73 -5.3 -1 5 3 95.5 Å² 4 94.63 m³·mol^-1 35.29 Å³ 3 1 Yes Yes No No DB03107 89.1 2 2 3 3 0 -3.5 2 494.0 mg/mL -3.2 0.74 4.08 10.31 0 3 2 63.32 Å² 2 20.7 m³·mol^-1 8.62 Å³ 0 1 Yes No No No DB07627 351.5 4 2 10 6 2 2.1 6 0.0375 mg/mL 2.46 -4 9.43 -2.7 0 3 4 82.62 Å² 6 97.68 m³·mol^-1 38 Å³ 2 1 Yes Yes No No DB14651 516.1 0 1 13 5 4 6.9 13 0.000557 mg/mL 6.61 -6 7.48 1 4 0 36.02 Å² 13 148.28 m³·mol^-1 59.95 Å³ 4 0 No No No Yes DB07204 395.5 1 3 6 6 5 2.8 6 0.00297 mg/mL 2.95 -5.1 17.11 9.24 1 5 2 89.71 Å² 6 114.97 m³·mol^-1 43.41 Å³ 5 1 Yes Yes No Yes DB13252 333.5 0 0 0 1 5 4.4 0 0.000866 mg/mL 4.82 -5.6 9.37 1 1 0 3.24 Å² 0 114.02 m³·mol^-1 38.08 Å³ 5 1 Yes Yes Yes No DB01880 180.2 3 4 5 4 1 1.1 1 1.61 mg/mL 1.53 -2 3.64 -6.3 -1 4 3 77.76 Å² 2 47.02 m³·mol^-1 17.34 Å³ 1 1 Yes Yes No No DB08314 267.1 1 2 2 4 2 2.3 2 0.303 mg/mL 1.92 -3 13.58 1.32 0 3 1 69.12 Å² 2 59.02 m³·mol^-1 22.1 Å³ 2 1 Yes Yes No No DB08701 411.2 2 3 5 5 4 3.7 4 0.0114 mg/mL 3.12 -4.6 15.59 2.24 0 4 2 69.64 Å² 4 104.55 m³·mol^-1 39.52 Å³ 4 1 Yes Yes No No DB11267 276.5 0 0 13 3 0 5.3 13 0.000822 mg/mL 4.42 -5.5 -3.8 0 3 0 27.69 Å² 13 73.11 m³·mol^-1 34.01 Å³ 0 1 Yes Yes No No DB07674 170.2 0 1 5 3 0 0.6 4 6.06 mg/mL 1.34 -1.4 2.86 -1 1 1 38.69 Å² 4 41.1 m³·mol^-1 15.97 Å³ 0 1 Yes Yes Yes No DB02972 149.2 1 0 3 1 1 2.2 3 0.78 mg/mL 2.33 -2.3 10.04 1 1 1 26.02 Å² 3 48.23 m³·mol^-1 18.11 Å³ 1 1 Yes No Yes No DB01771 369.8 2 1 5 5 4 4.1 3 0.000264 mg/mL 3.59 -6.2 9.49 10.14 1 3 3 99.69 Å² 4 124.84 m³·mol^-1 40.26 Å³ 4 1 Yes Yes No No DB08133 316.3 2 4 4 7 3 1.2 3 0.0266 mg/mL 1.38 -4.1 9.32 -1.1 0 4 3 117.94 Å² 3 83.39 m³·mol^-1 31.29 Å³ 3 1 Yes Yes No No DB07611 174.3 0 0 9 0 0 5.0 8 0.00308 mg/mL 4.72 -4.8 10.2 -9.6 0 0 1 0 Å² 8 55.77 m³·mol^-1 23.8 Å³ 0 1 Yes Yes Yes No DB01974 263.3 5 4 8 8 1 -6.3 6 11.2 mg/mL -6.3 -1.4 1.02 9.16 0 8 5 147.9 Å² 6 70.27 m³·mol^-1 24.78 Å³ 1 1 Yes No No No DB08352 353.4 1 2 4 4 4 5.3 4 0.0164 mg/mL 4.73 -4.3 15.34 2.99 0 3 1 50.95 Å² 4 96.67 m³·mol^-1 36.91 Å³ 4 1 Yes Yes No No DB02006 520.4 3 3 8 7 5 5.1 6 0.00962 mg/mL 5.07 -4.7 9.5 4.21 0 6 3 94.39 Å² 6 131.38 m³·mol^-1 50.71 Å³ 5 0 No No No Yes DB07245 304.4 1 1 5 3 3 4.3 5 0.00205 mg/mL 4.42 -5.2 7.38 1 3 1 48.14 Å² 5 94.43 m³·mol^-1 35.14 Å³ 3 1 Yes Yes No No DB02644 217.3 4 2 9 6 0 -2.9 9 6.25 mg/mL -2.1 -1.6 2.29 12.26 1 5 5 115.34 Å² 7 68.89 m³·mol^-1 24.44 Å³ 0 1 Yes No No No DB13815 313.4 1 2 9 4 2 4.3 8 0.244 mg/mL 4.3 -3.1 9.58 8.84 1 3 1 49.77 Å² 8 92.72 m³·mol^-1 36.06 Å³ 2 1 Yes Yes No No DB06880 263.4 2 1 5 4 2 0.9 4 0.193 mg/mL 1.17 -3.1 9.26 2 3 2 72.35 Å² 4 76.42 m³·mol^-1 30.6 Å³ 2 1 Yes Yes No No DB13504 397.4 3 5 7 10 3 0.4 3 0.174 mg/mL -0.65 -3.4 2.72 3.61 -1 8 3 147.21 Å² 5 94.18 m³·mol^-1 37.42 Å³ 3 1 Yes No No No DB02787 225.2 7 6 13 7 0 -3.5 7 148.0 mg/mL -3.8 -0.18 12.78 7.75 1 7 7 133.41 Å² 7 50.78 m³·mol^-1 22.22 Å³ 0 1 No No No No DB01443 272.4 0 2 0 2 4 2.1 0 0.0621 mg/mL 3.27 -3.6 16.25 -7.2 0 2 0 34.14 Å² 0 79.16 m³·mol^-1 31.58 Å³ 4 1 Yes Yes Yes No DB01923 230.1 5 7 11 8 0 -3.7 6 26.1 mg/mL -2.8 -0.95 1.48 -3.3 -2 7 5 144.52 Å² 6 42.47 m³·mol^-1 18.16 Å³ 0 1 Yes No No No DB04146 567.4 3 3 8 7 5 5.0 6 0.00352 mg/mL 5.23 -5.2 9.5 4.21 0 6 3 94.39 Å² 6 137.12 m³·mol^-1 52.83 Å³ 5 0 No No No Yes DB01679 220.1 3 5 8 7 0 -1.7 5 11.9 mg/mL -0.18 -1.3 1.78 -2 5 3 113.29 Å² 5 39.28 m³·mol^-1 16.02 Å³ 0 1 Yes No No No DB08648 228.2 3 5 5 6 2 -0.6 2 78.1 mg/mL -0.36 -0.47 3.31 -3.3 -2 6 3 104.06 Å² 2 51.19 m³·mol^-1 20.43 Å³ 2 1 Yes Yes No No DB13533 288.4 1 2 1 2 4 2.9 0 0.0302 mg/mL 3.35 -4 19.28 -0.53 0 2 1 37.3 Å² 0 84.59 m³·mol^-1 34.21 Å³ 4 1 Yes Yes Yes No DB04733 342.1 8 10 17 12 0 -5.8 9 16.2 mg/mL -4 -1.3 1.19 -3.5 -4 10 8 214.44 Å² 9 60.15 m³·mol^-1 25.59 Å³ 0 0 No No No No DB03568 88.1 1 2 3 2 0 0.6 2 239.0 mg/mL 0.92 0.43 4.91 -1 2 1 37.3 Å² 2 21.87 m³·mol^-1 9.22 Å³ 0 1 Yes No Yes No DB08305 427.6 1 4 3 7 4 2.1 3 0.174 mg/mL 1.99 -3.4 9.84 5.92 0 5 1 86.79 Å² 2 110.28 m³·mol^-1 46.21 Å³ 4 1 Yes Yes No No DB08983 363.8 0 3 9 6 2 3.5 9 0.0357 mg/mL 3.63 -4 3.24 0 4 0 74.72 Å² 9 91.34 m³·mol^-1 36.88 Å³ 2 1 Yes Yes No No DB04462 434.7 0 2 0 3 2 3.7 0 0.01 mg/mL 4.34 -4.6 8.62 -1.2 0 2 1 41.57 Å² 0 64.87 m³·mol^-1 24.76 Å³ 2 1 Yes No No No DB04138 510.1 1 7 10 11 1 1.9 8 0.00319 mg/mL 2.63 -5.2 11.38 -3 0 8 1 152.76 Å² 11 102.25 m³·mol^-1 38.9 Å³ 1 0 No No No No DB07932 394.4 2 4 8 7 4 1.7 4 0.00942 mg/mL 3.01 -4.6 8.91 -4.3 0 5 2 102.29 Å² 6 103.3 m³·mol^-1 40.03 Å³ 4 1 Yes Yes No Yes DB08536 380.2 1 3 4 5 4 3.4 4 0.00577 mg/mL 3.28 -4.8 1.51 0 4 1 55.11 Å² 4 109.46 m³·mol^-1 36.51 Å³ 4 1 Yes Yes No No DB13991 316.4 1 1 4 2 4 4.9 4 0.000135 mg/mL 5.16 -6.4 10.36 1 2 1 24.92 Å² 4 99.37 m³·mol^-1 38.2 Å³ 4 1 No Yes Yes No DB01716 333.3 6 7 13 9 1 -1.7 7 76.8 mg/mL -2.6 -0.64 3.68 -1.3 -1 8 6 156.55 Å² 7 76.54 m³·mol^-1 32.32 Å³ 1 1 No No No No DB04044 422.3 3 7 9 10 3 3.1 6 0.00235 mg/mL 3.82 -5.3 2.84 -4.1 -2 7 3 158.75 Å² 7 109.67 m³·mol^-1 40.08 Å³ 3 1 Yes Yes No Yes DB08443 219.2 3 4 5 5 2 1.6 2 3.24 mg/mL 1.32 -1.8 7.66 -3.5 0 4 3 82.69 Å² 1 56.7 m³·mol^-1 20.84 Å³ 2 1 Yes Yes No No DB13745 444.5 0 0 4 6 6 8.6 4 0.00575 mg/mL -0.3 -5 -0.091 2 2 0 42.78 Å² 4 142.88 m³·mol^-1 49.76 Å³ 6 1 No No No No DB08617 247.2 2 2 5 3 1 -0.0 5 0.363 mg/mL -0.037 -2.8 2.14 9.44 0 3 2 63.32 Å² 5 55.54 m³·mol^-1 21.67 Å³ 1 1 Yes Yes No No DB03358 539.2 8 12 15 19 3 -5.0 8 -3.8 0.89 5.02 -4 16 8 283.47 Å² 8 111.81 m³·mol^-1 42.78 Å³ 3 0 No No No Yes DB02187 268.4 1 2 1 2 4 2.9 0 0.0133 mg/mL 3.9 -4.3 9.41 -6 0 2 1 37.3 Å² 0 79.93 m³·mol^-1 30.55 Å³ 4 1 Yes Yes Yes No DB03254 144.2 0 1 1 2 2 1.7 1 28.9 mg/mL 1.42 -0.7 12.32 6.62 0 1 1 28.68 Å² 1 44.03 m³·mol^-1 15.46 Å³ 2 1 Yes No Yes No DB04301 366.4 4 4 6 10 4 -0.9 2 0.0357 mg/mL -2.6 -4.1 8.55 12.46 2 6 8 200.92 Å² 4 130.84 m³·mol^-1 38.78 Å³ 4 0 No No No No DB08374 197.7 1 1 4 2 1 1.6 4 0.606 mg/mL 1.94 -2.5 15.48 7.66 1 2 1 43.09 Å² 4 53.42 m³·mol^-1 20.5 Å³ 1 1 Yes Yes No No DB07347 203.2 1 2 3 3 1 1.0 3 0.385 mg/mL 1.05 -2.7 9.28 1 3 1 60.16 Å² 3 48.85 m³·mol^-1 19.28 Å³ 1 1 Yes Yes No No DB02463 252.3 2 1 3 4 3 2.3 1 0.0225 mg/mL 1.77 -4.1 9.64 11.23 1 2 4 87.63 Å² 2 86.61 m³·mol^-1 28.04 Å³ 3 1 Yes Yes No No DB03144 190.2 5 3 8 7 0 -4.2 6 1.49 mg/mL -3.3 -2.1 2.2 10.48 1 7 6 131.46 Å² 5 66.18 m³·mol^-1 19.04 Å³ 0 1 No No No No DB06912 264.3 0 4 12 4 0 0.4 10 0.0166 mg/mL 1.11 -4.2 14.25 -4 0 4 0 68.28 Å² 12 75.48 m³·mol^-1 29.07 Å³ 0 1 Yes Yes No No DB03003 355.3 6 9 15 12 0 -5.9 10 3.0 mg/mL -5 -2.1 -1.2 9.31 -2 10 6 213.19 Å² 10 71.33 m³·mol^-1 31.34 Å³ 0 0 No No No No DB07211 462.0 1 4 7 8 3 1.8 6 0.0804 mg/mL 0.69 -3.8 9.05 -3.1 0 5 1 96.02 Å² 5 109.64 m³·mol^-1 46.39 Å³ 3 1 Yes Yes No No DB01824 629.7 5 4 16 10 6 3.0 13 0.00753 mg/mL 3.92 -4.9 11.4 7.78 2 8 5 152.37 Å² 13 171.92 m³·mol^-1 67.9 Å³ 6 0 No No No Yes DB07553 301.3 1 2 9 3 1 3.6 9 0.00313 mg/mL 4.28 -5 13.96 -3.5 0 2 1 46.17 Å² 9 74.78 m³·mol^-1 29.09 Å³ 1 1 Yes Yes No No DB08784 248.7 2 3 4 4 2 3.4 3 0.0588 mg/mL 2.85 -3.6 1.88 5.52 -1 4 2 62.22 Å² 3 64.76 m³·mol^-1 24.18 Å³ 2 1 Yes Yes No No DB08053 325.4 1 3 4 7 4 2.2 4 0.161 mg/mL 2.26 -3.3 19.7 6.58 0 6 1 88.08 Å² 4 102.42 m³·mol^-1 35.03 Å³ 4 1 Yes Yes No No DB07318 320.3 3 1 5 6 3 1.1 4 0.164 mg/mL 1.32 -3.3 10.15 6.1 0 4 3 92.65 Å² 4 80.64 m³·mol^-1 29.99 Å³ 3 1 Yes Yes No No DB08709 313.3 1 2 4 3 4 4.8 3 0.000692 mg/mL 4.94 -5.7 3.1 -1 2 2 53.09 Å² 3 94.55 m³·mol^-1 34.39 Å³ 4 1 Yes Yes No No DB01543 288.4 1 2 2 2 4 3.1 1 0.0302 mg/mL 3.51 -4 18.25 -0.75 0 2 1 37.3 Å² 1 84.56 m³·mol^-1 34.36 Å³ 4 1 Yes Yes Yes No DB11195 152.1 5 5 9 5 0 -3.0 4 664.0 mg/mL -3.1 0.64 12.76 -3 0 5 5 101.15 Å² 4 32.44 m³·mol^-1 14.42 Å³ 0 1 Yes No No No DB01342 416.5 0 6 10 8 4 4.8 10 0.00667 mg/mL 5.89 -4.8 7.35 3.99 0 6 1 98.06 Å² 10 145.44 m³·mol^-1 46.79 Å³ 4 1 No No No Yes DB07762 292.3 3 4 9 6 1 1.5 6 0.108 mg/mL 2.24 -3.4 4.02 -3.3 -1 4 3 95.5 Å² 6 81.44 m³·mol^-1 31.14 Å³ 1 1 Yes Yes No No DB08554 217.2 3 5 10 6 0 -0.1 7 9.55 mg/mL 0.032 -1.4 3.64 -1.5 -2 5 3 103.7 Å² 7 49.96 m³·mol^-1 21.3 Å³ 0 1 Yes Yes No No DB14056 725.0 3 4 12 11 6 5.5 9 0.00137 mg/mL 6.11 -5.7 4.07 -3.4 -1 11 3 142.37 Å² 9 189.1 m³·mol^-1 81.84 Å³ 6 0 No No No Yes DB13371 288.3 1 2 5 3 3 3.5 4 0.00557 mg/mL 4.07 -4.7 12.02 4.04 0 2 1 41.99 Å² 4 88.94 m³·mol^-1 32.19 Å³ 3 1 Yes Yes No No DB13768 244.0 1 1 3 3 1 0.3 2 17.3 mg/mL 0.5 -1.2 14.6 -3 0 3 1 38.69 Å² 2 40.63 m³·mol^-1 16.88 Å³ 1 1 Yes No Yes No DB04041 619.6 4 10 13 16 3 0.7 10 0.00434 mg/mL 0.074 -5.2 1.68 8.61 0 13 3 268.84 Å² 14 171.47 m³·mol^-1 57.6 Å³ 3 0 No No No Yes DB04021 270.4 1 1 10 4 1 2.6 9 0.185 mg/mL 2.13 -3.2 16.36 8.36 1 3 1 41.57 Å² 9 78.72 m³·mol^-1 33.44 Å³ 1 1 Yes Yes No No DB01949 144.2 2 1 3 3 0 0.3 2 73.3 mg/mL 0.1 -0.29 16.28 8.24 1 2 2 55.12 Å² 2 40.61 m³·mol^-1 16.49 Å³ 0 1 Yes No No No DB03070 716.3 8 13 17 21 5 -8.7 11 7.05 mg/mL -6.7 -2 1.85 4.93 -2 17 8 327.27 Å² 11 145.05 m³·mol^-1 57.84 Å³ 5 0 No No No Yes DB06878 323.8 2 2 7 5 2 1.7 5 0.446 mg/mL 1.43 -2.9 14.62 8.14 1 3 2 75.43 Å² 5 86.14 m³·mol^-1 33.68 Å³ 2 1 Yes Yes No No DB08557 377.4 2 2 6 6 4 3.0 6 0.0136 mg/mL 1.89 -4.4 15.32 2.28 0 4 2 86.35 Å² 6 120.75 m³·mol^-1 41.99 Å³ 4 1 Yes Yes No Yes DB07465 315.4 2 3 4 5 5 0.7 3 2.26 mg/mL -0.08 -2.1 14.74 7.9 1 4 2 90.35 Å² 2 83.99 m³·mol^-1 33.84 Å³ 5 1 Yes Yes No No DB04662 370.4 4 5 10 8 3 2.8 8 0.268 mg/mL 2.59 -3.1 9.23 5.55 0 7 4 108.12 Å² 8 108.13 m³·mol^-1 41.11 Å³ 3 1 Yes Yes No Yes DB07991 398.5 2 2 9 4 4 5.3 7 0.000322 mg/mL 5.26 -6.1 9.51 -1.7 0 2 3 65.12 Å² 7 120.55 m³·mol^-1 44.86 Å³ 4 1 No Yes No Yes DB14715 465.7 2 4 7 7 3 3.1 6 0.00593 mg/mL 3.96 -4.9 3.33 -2.5 -1 5 2 105.06 Å² 6 105.56 m³·mol^-1 40.81 Å³ 3 1 Yes Yes No Yes DB04449 212.2 4 4 7 5 1 0.3 3 2.54 mg/mL 0.69 -1.9 9.46 -3.9 0 5 4 90.15 Å² 3 54.65 m³·mol^-1 21.04 Å³ 1 1 Yes Yes No No DB03608 281.3 3 0 5 7 2 1.9 3 0.102 mg/mL 1.76 -3.4 18.96 12.07 2 7 5 136.49 Å² 5 108.73 m³·mol^-1 30.17 Å³ 2 1 Yes Yes No No DB01883 482.6 4 5 16 9 2 0.8 11 0.0197 mg/mL -0.14 -4.4 9.17 -3.4 0 5 5 141.83 Å² 11 125.56 m³·mol^-1 49.33 Å³ 2 1 Yes No No No DB13676 479.1 1 1 4 5 6 5.4 4 0.0179 mg/mL 4.81 -4.4 11.7 8.65 1 4 1 38.82 Å² 4 138.73 m³·mol^-1 53.79 Å³ 6 1 Yes No Yes No DB08858 463.6 4 6 9 7 4 4.3 6 0.155 mg/mL 2.2 -3.7 3.83 1.83 -1 7 3 136.24 Å² 6 145.5 m³·mol^-1 52.47 Å³ 4 1 No No No Yes DB06967 375.5 2 2 6 6 4 3.5 6 0.0158 mg/mL 3.5 -4.4 17.18 7.76 1 5 2 91.98 Å² 6 114.96 m³·mol^-1 43.18 Å³ 4 1 Yes Yes No Yes DB04268 785.7 10 11 22 21 5 -5.3 12 8.29 mg/mL -4.9 -2 11.61 -3 0 17 10 310.59 Å² 12 178.09 m³·mol^-1 77.71 Å³ 5 0 No No No Yes DB07589 485.5 4 4 12 7 3 1.7 11 0.0944 mg/mL 1.16 -3.7 9.56 8.73 1 6 4 121.52 Å² 11 116.6 m³·mol^-1 45.69 Å³ 3 1 Yes No No Yes DB13723 146.2 1 2 3 4 0 -1.2 4 20.2 mg/mL -1.4 -0.99 4.14 1 3 1 52.16 Å² 4 61.82 m³·mol^-1 15.62 Å³ 0 1 Yes No No No DB08649 176.2 2 1 3 3 2 0.8 2 5.89 mg/mL 0.89 -1.5 14.15 8.92 1 2 3 62.04 Å² 2 51.51 m³·mol^-1 18.93 Å³ 2 1 Yes Yes No No DB11593 163.1 0 2 0 4 2 2.0 0 4.15 mg/mL 1.48 -1.6 9.4 -2.4 0 3 1 55.4 Å² 0 41.83 m³·mol^-1 14.5 Å³ 2 1 Yes No No No DB01924 137.1 2 2 3 3 1 0.7 1 4.57 mg/mL 0.82 -1.5 9.65 -5.1 0 2 2 49.33 Å² 1 36.9 m³·mol^-1 13.33 Å³ 1 1 Yes No No No DB07005 394.5 3 2 9 7 3 1.1 6 0.0132 mg/mL 0.88 -4.5 15.24 11.48 2 4 4 127.04 Å² 7 123.91 m³·mol^-1 43.2 Å³ 3 1 Yes Yes No Yes DB07472 281.4 0 1 1 2 4 3.3 1 0.00615 mg/mL 4.13 -4.7 -1.7 0 1 0 20.31 Å² 1 83.29 m³·mol^-1 30.35 Å³ 4 1 Yes Yes Yes No DB03610 162.1 1 1 1 1 1 2.4 1 5.06 mg/mL 2.55 -1.5 9.39 -6 0 1 1 20.23 Å² 1 34.01 m³·mol^-1 12.23 Å³ 1 1 Yes No Yes No DB03506 134.1 1 2 0 4 2 0.0 0 7.29 mg/mL 0.3 -1.3 14 5.09 0 3 2 67.59 Å² 0 38.45 m³·mol^-1 12.93 Å³ 2 1 Yes No No No DB03959 339.3 6 9 10 12 1 -4.2 5 11.0 mg/mL -7 -1.5 -2.3 -3.5 -2 10 6 199.92 Å² 4 57.86 m³·mol^-1 27.21 Å³ 1 1 No No No No DB01986 125.1 1 0 0 1 1 1.7 0 11.7 mg/mL 1.8 -1 3.29 0 1 1 26.02 Å² 0 36.02 m³·mol^-1 12.4 Å³ 1 1 Yes No Yes No DB02678 179.2 5 4 5 6 1 -2.8 1 551.0 mg/mL -3 0.49 11.73 8.23 1 6 5 116.17 Å² 1 37.58 m³·mol^-1 16.88 Å³ 1 1 Yes No No No DB02807 180.2 5 6 10 6 0 -2.3 5 255.0 mg/mL -2.7 0.15 3.57 -3 -1 6 5 118.22 Å² 5 37.17 m³·mol^-1 16.19 Å³ 0 1 Yes No No No DB08647 316.4 1 3 6 3 2 4.4 5 0.000898 mg/mL 4.77 -5.6 3.93 -7.5 -1 3 1 54.37 Å² 5 92.55 m³·mol^-1 36.76 Å³ 2 1 Yes Yes No No DB07754 402.4 5 7 16 9 1 0.7 11 0.09 mg/mL 1.02 -3.6 3.11 -2.5 -3 7 5 153.03 Å² 11 92.14 m³·mol^-1 38.06 Å³ 1 1 Yes Yes No No DB03045 388.5 3 5 16 9 0 0.5 13 0.624 mg/mL 0.053 -2.8 12.69 -1.5 0 5 3 131.03 Å² 13 96.53 m³·mol^-1 41.2 Å³ 0 1 Yes Yes No No DB08411 360.3 3 7 11 10 1 0.1 8 0.108 mg/mL 0.46 -3.5 1.81 -1.1 -2 7 3 158.75 Å² 9 81.72 m³·mol^-1 32.07 Å³ 1 1 Yes Yes No No DB01989 743.8 5 7 24 15 4 -0.3 19 0.00278 mg/mL 0.095 -5.4 3.02 10.2 0 7 5 211.32 Å² 19 203.14 m³·mol^-1 76.48 Å³ 4 0 No No No Yes DB03156 194.1 5 6 6 7 1 -2.3 1 295.0 mg/mL -2.6 0.18 3.21 -3.7 -1 7 5 127.45 Å² 1 35.79 m³·mol^-1 16.37 Å³ 1 1 Yes No No No DB07148 389.8 0 3 5 6 4 4.0 4 0.0289 mg/mL 2.39 -4.1 14.85 -4.3 0 3 0 62.21 Å² 4 109.54 m³·mol^-1 37.22 Å³ 4 1 Yes Yes No No DB04566 348.2 4 8 8 12 3 -2.5 4 3.05 mg/mL -2.9 -2.1 1.32 0.51 -2 9 5 175.73 Å² 4 72.2 m³·mol^-1 29.14 Å³ 3 1 Yes No No No DB03647 379.5 1 3 7 4 3 5.3 5 0.00109 mg/mL 5.43 -5.5 3.56 -2.9 -1 3 1 57.61 Å² 5 107.98 m³·mol^-1 40.7 Å³ 3 1 No Yes No No DB07711 277.4 2 4 8 6 2 2.3 7 0.44 mg/mL 2.14 -2.8 14.81 5.11 0 5 2 89.85 Å² 7 79.55 m³·mol^-1 31.05 Å³ 2 1 Yes Yes No No DB08392 391.4 2 3 8 7 4 3.8 7 0.076 mg/mL 2.85 -3.7 15.57 2.17 0 6 2 89.64 Å² 7 111.39 m³·mol^-1 41.21 Å³ 4 1 Yes Yes No Yes DB03741 102.1 1 2 3 2 0 1.1 2 57.2 mg/mL 1.46 -0.25 4.97 -1 2 1 37.3 Å² 2 26.45 m³·mol^-1 10.99 Å³ 0 1 Yes No Yes No DB07603 233.3 2 3 11 4 0 1.7 8 1.15 mg/mL 1.54 -2.3 4.25 -0.47 -1 3 3 66.4 Å² 8 60.81 m³·mol^-1 25.48 Å³ 0 1 Yes Yes No No DB02438 194.2 4 5 10 6 0 -2.7 6 507.0 mg/mL -2.6 0.42 12.48 -3 0 6 4 107.22 Å² 6 42.31 m³·mol^-1 18.34 Å³ 0 1 Yes No No No DB07506 208.2 2 4 7 4 1 1.2 5 1.47 mg/mL 1.72 -2.2 4.25 -2 4 2 74.6 Å² 5 52.81 m³·mol^-1 20.5 Å³ 1 1 Yes Yes No No DB08654 163.2 2 1 1 2 2 0.5 0 10.8 mg/mL 1.01 -1.2 13.89 9.42 1 2 2 46.25 Å² 0 48.07 m³·mol^-1 18.05 Å³ 2 1 Yes Yes No No DB03802 439.6 1 1 4 4 6 5.7 3 0.0269 mg/mL 5.98 -4.2 9.58 8.41 1 4 1 29.95 Å² 3 136.96 m³·mol^-1 52.11 Å³ 6 1 No No Yes No DB06921 454.5 4 6 12 8 2 -1.1 10 0.939 mg/mL 0.55 -2.7 1.51 9.4 -1 7 4 146.79 Å² 9 114.47 m³·mol^-1 45.38 Å³ 2 1 Yes Yes No No DB03169 906.6 10 18 32 27 3 -4.4 24 9.0 mg/mL -4.8 -2 0.82 4.84 -4 22 6 442.29 Å² 24 224.44 m³·mol^-1 78.83 Å³ 3 0 No No No Yes DB02647 227.3 1 2 4 4 3 1.9 3 0.166 mg/mL 2.37 -3.1 11.65 2.55 0 2 2 57.78 Å² 3 66.52 m³·mol^-1 24.79 Å³ 3 1 Yes Yes No No DB08106 409.5 3 6 13 8 2 2.8 11 0.0157 mg/mL 2.65 -4.4 2.97 -4.8 -2 7 3 130 Å² 10 101.27 m³·mol^-1 41.98 Å³ 2 1 Yes Yes No No DB13519 88.0 0 4 0 4 0 1.5 0 3.6 mg/mL -0.26 -2.2 1.36 -2 4 0 80.26 Å² 3 36.11 m³·mol^-1 5.46 Å³ 0 1 No No No No DB04226 647.6 14 13 22 19 4 -7.6 9 187.0 mg/mL -7.6 -0.54 11.23 7.88 1 19 14 321.17 Å² 9 137.04 m³·mol^-1 62.71 Å³ 4 0 No No No Yes DB13750 288.3 2 2 8 7 2 1.0 6 0.00106 mg/mL -6.9 -5.5 7.51 1.05 2 5 2 82.17 Å² 6 79.62 m³·mol^-1 30.47 Å³ 2 1 Yes No No No DB02391 268.3 4 5 8 9 2 -1.3 6 8.59 mg/mL -2.7 -1.5 10.72 8.77 1 7 5 137.79 Å² 6 69.21 m³·mol^-1 26.24 Å³ 2 1 Yes No No No DB07614 227.3 0 2 2 3 3 2.6 2 0.0522 mg/mL 2.99 -3.6 14.17 1.88 0 2 1 41.57 Å² 2 74.6 m³·mol^-1 24.21 Å³ 3 1 Yes Yes No No DB13378 153.2 3 2 4 3 1 -0.2 2 18.6 mg/mL -0.32 -0.91 9.56 8.91 1 3 3 66.48 Å² 2 42.47 m³·mol^-1 15.94 Å³ 1 1 Yes No No No DB13330 202.2 1 1 2 4 2 1.8 2 0.117 mg/mL -1.8 -3.4 -1.9 1 3 1 52.02 Å² 3 59.18 m³·mol^-1 21.36 Å³ 2 1 Yes No No No DB01499 275.4 0 1 5 3 2 3.2 5 0.211 mg/mL 3.22 -3.1 9.1 1 2 0 29.54 Å² 5 81.01 m³·mol^-1 31.7 Å³ 2 1 Yes Yes Yes No DB02494 166.2 2 3 5 3 1 1.1 3 9.8 mg/mL 1.18 -1.2 4.02 -3.8 -1 3 2 57.53 Å² 3 43.46 m³·mol^-1 16.7 Å³ 1 1 Yes Yes No No DB07379 403.9 4 4 8 8 3 3.6 7 0.0822 mg/mL 3.28 -3.7 13.99 4.47 0 7 4 113.91 Å² 7 113.8 m³·mol^-1 43.58 Å³ 3 1 Yes Yes No Yes DB09304 261.4 0 0 0 1 4 3.3 0 0.0338 mg/mL 3.98 -3.9 7.44 1 1 0 3.24 Å² 0 85.53 m³·mol^-1 30.49 Å³ 4 1 Yes Yes Yes No DB03577 277.3 3 3 7 4 2 -1.1 5 0.524 mg/mL 0.91 -2.7 -0.72 6.36 -1 4 3 69.56 Å² 5 74.33 m³·mol^-1 26.98 Å³ 2 1 Yes Yes No No DB04591 439.5 2 4 7 8 5 3.8 7 0.103 mg/mL 2.77 -3.6 14.35 7.06 1 6 2 93.69 Å² 7 116.98 m³·mol^-1 44.42 Å³ 5 1 Yes Yes No Yes DB01955 90.1 2 2 5 2 0 -0.4 3 675.0 mg/mL -0.63 0.87 15.67 -2.4 0 2 2 40.46 Å² 3 24.06 m³·mol^-1 10.16 Å³ 0 1 Yes No No No DB08631 322.8 2 2 3 4 3 2.4 3 0.0137 mg/mL 1.77 -4.4 7.74 8.83 1 3 2 58.2 Å² 2 84.25 m³·mol^-1 31.66 Å³ 3 1 Yes Yes No No DB08550 202.1 1 0 0 1 2 2.5 0 0.139 mg/mL 2.78 -3.2 8.35 1 1 1 12.03 Å² 0 52.23 m³·mol^-1 19.82 Å³ 2 1 Yes Yes Yes No DB09206 435.5 2 4 9 11 3 1.1 7 1.56 mg/mL 1.2 -2.4 14.59 5.99 0 9 2 132.5 Å² 7 114.87 m³·mol^-1 46.3 Å³ 3 1 Yes Yes No Yes DB13978 248.7 1 1 1 3 3 2.4 1 0.041 mg/mL 2.46 -3.8 15.73 -2.6 0 1 2 58.88 Å² 1 67.37 m³·mol^-1 26.06 Å³ 3 1 Yes Yes No No DB13737 236.3 2 3 2 5 2 1.3 2 0.696 mg/mL 1.47 -2.5 7.14 0 3 2 75.27 Å² 2 61.65 m³·mol^-1 23.94 Å³ 2 1 Yes Yes No No DB08423 380.4 2 2 5 6 4 3.6 5 0.0121 mg/mL 3.06 -4.5 9.72 1 5 2 82.17 Å² 5 105.78 m³·mol^-1 39.78 Å³ 4 1 Yes Yes No No DB04300 500.1 10 14 18 18 1 -8.0 8 11.5 mg/mL -4.3 -1.6 0.35 -8 14 10 307.5 Å² 8 79.27 m³·mol^-1 33.81 Å³ 1 0 No No No No DB04761 348.4 2 6 8 8 3 0.2 6 0.0199 mg/mL -0.016 -4.2 13.03 5.12 0 6 2 109.76 Å² 6 94.84 m³·mol^-1 36.04 Å³ 3 1 Yes Yes No Yes DB01825 175.2 1 2 0 4 2 2.2 0 1.12 mg/mL 1.53 -2.2 13.95 4.06 0 4 2 67.48 Å² 0 50.8 m³·mol^-1 17.68 Å³ 2 1 Yes Yes No No DB02761 153.2 1 2 3 3 0 -1.7 3 14.3 mg/mL -2.4 -1 2.04 8.9 0 3 3 63.32 Å² 3 33.99 m³·mol^-1 14.3 Å³ 0 1 Yes No No No DB13347 340.4 0 3 4 3 4 4.6 4 0.000755 mg/mL 4.78 -5.6 4.18 -7.4 -1 3 0 51.21 Å² 4 99.8 m³·mol^-1 35.39 Å³ 4 1 Yes Yes No No DB04067 873.7 10 15 30 24 4 -4.2 21 3.34 mg/mL -4.2 -2.4 0.83 4.89 -4 17 10 366.79 Å² 21 194.03 m³·mol^-1 79.34 Å³ 4 0 No No No Yes DB03890 399.5 1 4 9 7 2 1.0 7 0.407 mg/mL 0.19 -3 10.36 7.78 1 5 1 86.79 Å² 7 107.04 m³·mol^-1 43.62 Å³ 2 1 Yes Yes No No DB06892 452.2 2 2 7 5 2 2.7 4 0.0156 mg/mL 2.77 -4.5 8.13 -2.8 0 4 2 70.92 Å² 5 92.99 m³·mol^-1 34.91 Å³ 2 1 Yes Yes No No DB08026 365.4 2 4 6 8 4 2.0 5 0.0206 mg/mL -0.14 -4.2 14.82 7.08 1 6 2 87.45 Å² 5 105.64 m³·mol^-1 39.54 Å³ 4 1 Yes Yes No No DB13715 604.7 0 2 18 12 3 4.0 18 0.0502 mg/mL 2.88 -4.1 9.54 1 10 0 114.46 Å² 18 161.64 m³·mol^-1 66.89 Å³ 3 0 No No No Yes DB13798 992.2 11 12 21 23 3 -1.7 17 0.0427 mg/mL -3.8 -4.4 9.5 -6 0 12 11 373.51 Å² 17 249.01 m³·mol^-1 100.81 Å³ 3 0 No No No Yes DB07802 334.0 1 2 1 3 2 2.5 0 0.0847 mg/mL 3.37 -3.6 6.34 -7.3 -1 2 1 46.53 Å² 0 63.04 m³·mol^-1 24.13 Å³ 2 1 Yes Yes No No DB07949 335.3 1 3 4 7 4 1.7 3 0.0442 mg/mL 0.96 -3.9 3.47 1.97 -1 7 1 100.68 Å² 3 94.04 m³·mol^-1 34.43 Å³ 4 1 Yes Yes No No DB08803 232.3 1 0 4 3 2 2.4 4 0.118 mg/mL 2.64 -3.3 7.66 1 3 1 33.62 Å² 4 69.54 m³·mol^-1 27.29 Å³ 2 1 Yes Yes Yes No DB08595 258.4 1 1 2 2 3 3.1 1 0.0355 mg/mL 3.74 -3.9 9.47 -4.2 0 2 1 29.46 Å² 1 77.62 m³·mol^-1 29.41 Å³ 3 1 Yes Yes Yes No DB04559 185.6 3 1 3 4 1 0.9 2 0.627 mg/mL 1.24 -2.5 14.81 8.93 1 4 3 70.64 Å² 1 59.19 m³·mol^-1 17.71 Å³ 1 1 Yes Yes No No DB14065 468.5 0 0 8 5 4 4.8 8 0.00673 mg/mL 5.08 -4.8 6.73 1 5 0 34.17 Å² 8 129.37 m³·mol^-1 49.19 Å³ 4 1 No Yes Yes Yes DB03455 266.3 2 2 8 5 2 -0.7 6 0.106 mg/mL 1.42 -3.4 4.38 2.65 -1 4 4 74.35 Å² 6 80.66 m³·mol^-1 27.27 Å³ 2 1 Yes Yes No No DB09243 153.1 3 3 2 6 1 -1.3 2 9.3 mg/mL -1 -1.2 13.88 6.03 0 5 3 106.92 Å² 2 42.49 m³·mol^-1 14.15 Å³ 1 1 Yes No No No DB06974 468.5 2 5 7 9 4 4.1 5 0.0237 mg/mL 3.13 -4.3 6.28 -3.2 -1 7 2 120.66 Å² 6 126.35 m³·mol^-1 49.19 Å³ 4 1 Yes Yes No Yes DB02648 162.2 2 3 6 4 0 -0.8 4 6.58 mg/mL -4.9 -1.5 4.2 -3.6 0 3 2 57.53 Å² 4 52.65 m³·mol^-1 17.2 Å³ 0 1 Yes No No No DB03395 656.9 6 6 23 12 3 3.5 18 0.0122 mg/mL 1.75 -4.7 12.03 9.58 1 8 7 191.69 Å² 18 180.16 m³·mol^-1 72.65 Å³ 3 0 No No No Yes DB07999 393.3 2 8 8 10 3 0.8 6 0.0925 mg/mL 0.62 -3.6 2.5 -7 -2 8 2 155.35 Å² 6 87.94 m³·mol^-1 35.36 Å³ 3 1 Yes Yes No Yes DB07985 352.4 2 1 9 6 2 2.2 7 0.0197 mg/mL 2.35 -4.2 11.95 2 5 4 126.04 Å² 9 123.93 m³·mol^-1 38.81 Å³ 2 1 Yes Yes No No DB04240 430.5 4 6 11 7 3 3.4 7 0.127 mg/mL 3.72 -3.5 8.87 -3.1 0 7 4 124.29 Å² 7 116.22 m³·mol^-1 46.15 Å³ 3 1 Yes Yes No Yes DB13689 416.6 3 3 9 3 3 5.3 5 0.0105 mg/mL 4.51 -4.6 14.39 -1.1 0 3 3 60.69 Å² 6 126.29 m³·mol^-1 51.11 Å³ 3 1 Yes No No Yes DB11620 277.1 6 7 12 8 0 -5.8 7 13.5 mg/mL -3.4 -1.3 0.69 10.21 -2 8 6 161.31 Å² 7 56.58 m³·mol^-1 23.15 Å³ 0 1 No No No No DB13679 274.8 0 1 5 2 2 3.6 5 0.0519 mg/mL 3.58 -3.7 9.47 1 2 0 16.13 Å² 5 80.85 m³·mol^-1 30.82 Å³ 2 1 Yes Yes Yes No DB03456 358.4 2 3 10 7 2 3.0 9 0.137 mg/mL 2.2 -3.4 12.87 -3.1 0 4 2 94.46 Å² 8 98.11 m³·mol^-1 38.54 Å³ 2 1 Yes Yes No No DB02999 189.1 1 4 2 8 1 -0.6 3 53.6 mg/mL -3.7 -0.55 1.46 8.56 -1 5 3 121.96 Å² 3 36.51 m³·mol^-1 15.39 Å³ 1 1 Yes No No No DB03442 496.5 4 10 10 13 3 1.4 6 0.156 mg/mL -1.9 -3.5 -2.8 1.48 -4 12 4 208.81 Å² 6 118.11 m³·mol^-1 47.15 Å³ 3 0 No No No Yes DB14760 708.0 4 7 20 12 4 5.4 14 0.00964 mg/mL 3.5 -4.9 12.32 -0.41 0 7 4 170.85 Å² 15 186.29 m³·mol^-1 76.76 Å³ 4 0 No No No Yes DB07291 218.6 1 2 1 4 2 2.4 2 0.363 mg/mL 1.78 -2.8 2.03 0 3 1 67.63 Å² 1 58.9 m³·mol^-1 21.27 Å³ 2 1 Yes Yes No No DB03480 357.4 1 3 4 3 4 5.4 3 0.000464 mg/mL 6.12 -5.9 3.38 0.77 -1 3 1 50.19 Å² 3 102.39 m³·mol^-1 38.35 Å³ 4 1 No No No No DB01685 248.2 0 5 2 6 3 1.2 3 0.0779 mg/mL 1.82 -3.5 11.06 3.91 0 5 1 91.14 Å² 2 90.47 m³·mol^-1 25.39 Å³ 3 1 Yes Yes No No DB04498 117.1 2 3 4 4 0 -3.9 3 225.0 mg/mL -3.6 0.28 1.95 8.98 0 4 2 80.39 Å² 3 25.61 m³·mol^-1 10.51 Å³ 0 1 Yes No No No DB02641 129.2 1 1 5 2 0 1.5 5 3.79 mg/mL 1.45 -1.5 17.12 -0.58 0 1 1 43.09 Å² 5 37.5 m³·mol^-1 15.7 Å³ 0 1 Yes No No No DB03095 74.1 0 0 0 1 0 0.2 0 0.133 mg/mL -4 -2.9 1 0 0 0 Å² 0 35.9 m³·mol^-1 9.75 Å³ 0 1 Yes No Yes No DB11337 219.2 2 4 5 6 2 0.6 4 0.283 mg/mL -0.19 -2.9 10.21 3.46 0 5 3 86.72 Å² 4 64.61 m³·mol^-1 22.93 Å³ 2 1 Yes Yes No No DB02049 425.9 2 4 8 7 3 2.3 6 0.0124 mg/mL 2.16 -4.5 8.89 -4.1 0 5 2 101.93 Å² 6 103.59 m³·mol^-1 40.75 Å³ 3 1 Yes Yes No Yes DB07846 381.5 2 2 6 6 4 4.2 4 0.00908 mg/mL 4.08 -4.6 12.9 2.96 0 4 1 64.63 Å² 4 111.64 m³·mol^-1 42.07 Å³ 4 1 Yes Yes No No DB04687 142.1 1 1 3 3 0 0.7 2 9.93 mg/mL 0.63 -1.2 2.86 -1 1 1 38.69 Å² 2 31.61 m³·mol^-1 11.84 Å³ 0 1 Yes No Yes No DB07491 417.8 3 4 4 5 1 2.3 2 0.0206 mg/mL 2.77 -4.3 2.55 0.16 -2 5 3 100.62 Å² 2 68.14 m³·mol^-1 26.29 Å³ 1 1 Yes Yes No No DB08422 381.5 3 3 10 7 3 1.2 8 0.172 mg/mL 0.29 -3.4 15.29 8.86 2 5 3 100.35 Å² 8 108.95 m³·mol^-1 40.54 Å³ 3 1 Yes Yes No Yes DB07391 197.2 1 3 3 5 1 0.9 3 2.18 mg/mL 0.46 -2 15.23 7.04 1 4 1 82.01 Å² 3 52.86 m³·mol^-1 21.03 Å³ 1 1 Yes Yes No No DB07631 271.4 0 2 12 3 0 6.3 13 4.03e-05 mg/mL 0.39 -6.9 3.62 0 2 0 40.13 Å² 13 103.5 m³·mol^-1 34.96 Å³ 0 1 Yes Yes No No DB03978 165.2 2 2 4 3 1 0.4 3 2.77 mg/mL 0.48 -1.8 9.51 7.68 1 3 2 63.32 Å² 3 46.17 m³·mol^-1 17.22 Å³ 1 1 Yes Yes No No DB01464 361.5 0 1 9 5 3 2.7 9 0.0485 mg/mL 2.83 -3.9 7.98 1 4 0 48 Å² 9 101.78 m³·mol^-1 41.23 Å³ 3 1 Yes Yes No Yes DB07007 329.4 2 0 3 5 4 1.5 3 0.0186 mg/mL 2 -4.2 17.21 9.18 1 5 2 68.87 Å² 3 90.38 m³·mol^-1 35.16 Å³ 4 1 Yes Yes No No DB03033 171.2 1 2 1 3 1 1.0 2 17.9 mg/mL 0.78 -1 1.65 -4.8 -1 3 0 49.36 Å² 2 42.55 m³·mol^-1 16.19 Å³ 1 1 Yes No No No DB04709 350.4 0 4 1 6 5 4.0 1 0.00903 mg/mL 3.44 -4.6 16.91 -1 0 4 0 83.2 Å² 2 94.57 m³·mol^-1 35.67 Å³ 5 1 Yes Yes No No DB04734 130.1 2 4 4 4 0 -0.0 0 15.9 mg/mL 0.35 -0.91 2.31 -2 4 2 74.6 Å² 2 28.96 m³·mol^-1 11.17 Å³ 0 1 Yes No No No DB08228 233.3 0 1 2 4 2 3.1 2 2.29 mg/mL 1.45 -2 -1.5 0 3 0 38.77 Å² 2 65.6 m³·mol^-1 24.62 Å³ 2 1 Yes Yes Yes No DB13374 354.4 1 2 4 5 5 2.8 3 0.216 mg/mL 3.39 -3.2 10.52 6.7 0 3 1 54.7 Å² 3 99.57 m³·mol^-1 39.39 Å³ 5 1 Yes Yes No No DB08645 380.7 3 4 2 7 2 1.3 2 0.415 mg/mL 0.97 -3 8.32 -4.1 0 5 3 118.36 Å² 2 77.44 m³·mol^-1 32 Å³ 2 1 Yes Yes No No DB02031 445.4 8 8 13 13 3 0.4 9 0.288 mg/mL -1.9 -3.2 3.46 2.78 -2 11 8 207.27 Å² 9 121.59 m³·mol^-1 44.46 Å³ 3 0 No No No Yes DB03886 237.2 3 6 4 8 2 -0.8 2 3.71 mg/mL -1.7 -1.8 9.99 1.05 0 7 4 133.72 Å² 2 58.57 m³·mol^-1 22.41 Å³ 2 1 Yes No No No DB02286 219.2 3 2 4 5 2 -1.9 3 4.17 mg/mL -1.9 -1.7 1.84 9.4 0 4 4 105.13 Å² 3 60.9 m³·mol^-1 22.48 Å³ 2 1 Yes No No No DB02993 166.1 1 3 0 6 2 1.1 0 7.71 mg/mL -0.96 -1.3 9.81 -0.54 0 4 2 93.51 Å² 0 40.22 m³·mol^-1 15.38 Å³ 2 1 Yes No No No DB02128 475.5 3 5 16 8 3 3.1 13 0.00492 mg/mL 3.1 -5 12.42 4.72 0 5 3 117.62 Å² 13 130.41 m³·mol^-1 50.03 Å³ 3 1 Yes No No Yes DB13510 307.4 0 1 8 5 2 2.3 8 0.486 mg/mL 1.88 -2.8 15.61 8.69 1 5 0 48 Å² 8 86.27 m³·mol^-1 34.46 Å³ 2 1 Yes Yes No No DB08351 431.5 2 3 8 7 5 3.3 7 0.0146 mg/mL 3.08 -4.5 15.1 6.41 0 6 2 79.38 Å² 7 127.4 m³·mol^-1 49.82 Å³ 5 1 Yes Yes No Yes DB03774 132.1 2 3 5 4 0 -3.5 4 23.7 mg/mL -3.4 -0.85 2.12 9.11 0 3 2 82.01 Å² 4 41.66 m³·mol^-1 12.87 Å³ 0 1 Yes No No No DB02095 147.1 1 2 0 3 2 0.7 0 2.77 mg/mL 1.6 -1.7 8.93 -5.6 0 2 1 46.17 Å² 0 40.48 m³·mol^-1 13.8 Å³ 2 1 Yes No No No DB07206 237.3 1 1 3 3 3 2.8 3 0.0182 mg/mL 3.03 -4.1 16.58 7.38 1 2 2 54.7 Å² 3 73.92 m³·mol^-1 27.09 Å³ 3 1 Yes Yes No No DB11517 326.5 0 0 5 2 3 5.3 5 0.00159 mg/mL 5.37 -5.3 9.42 1 2 0 6.48 Å² 5 103.01 m³·mol^-1 38.63 Å³ 3 1 No Yes Yes No DB13464 1042.2 13 12 22 25 4 -4.2 18 0.064 mg/mL -7.1 -4.2 9.25 9.85 2 14 13 425.55 Å² 18 262.17 m³·mol^-1 103.78 Å³ 4 0 No No No Yes DB02374 170.2 3 4 3 5 2 -2.3 0 25.1 mg/mL -1.8 -0.83 12.36 5.61 0 4 3 78.51 Å² 0 39.75 m³·mol^-1 16.15 Å³ 2 1 Yes No No No DB07736 297.4 2 1 7 4 2 0.8 5 0.0712 mg/mL 1.03 -3.6 10.08 8.06 1 3 3 44.37 Å² 5 80.6 m³·mol^-1 31.29 Å³ 2 1 Yes Yes No No DB02043 723.0 3 6 43 10 0 12.1 40 0.000141 mg/mL 10.94 -6.7 1.89 -3 -1 6 3 148.82 Å² 40 195.31 m³·mol^-1 87.39 Å³ 0 0 No No No No DB07952 232.2 2 3 6 5 2 0.8 4 0.364 mg/mL 0.6 -2.8 4.04 -2.8 -1 3 3 82.19 Å² 4 61.26 m³·mol^-1 23.06 Å³ 2 1 Yes Yes No No DB01789 159.2 4 3 4 4 1 -2.5 1 293.0 mg/mL -2.2 0.26 13.43 8.61 1 4 4 86.71 Å² 1 40.68 m³·mol^-1 16.37 Å³ 1 1 Yes No No No DB14130 250.3 0 2 7 4 1 3.2 7 0.0547 mg/mL 3.72 -3.7 -6.8 0 2 0 52.6 Å² 7 67.62 m³·mol^-1 26.83 Å³ 1 1 Yes Yes No No DB08754 299.3 4 4 9 5 2 2.5 4 0.038 mg/mL 2.66 -3.9 9.04 -0.39 0 4 4 89.79 Å² 5 85.09 m³·mol^-1 32.1 Å³ 2 1 Yes Yes No No DB08738 444.5 0 4 7 7 5 3.4 5 0.066 mg/mL 2.25 -3.8 -1.4 0 4 0 73.29 Å² 5 127.26 m³·mol^-1 48.36 Å³ 5 1 Yes Yes No No DB03205 330.2 3 9 6 10 3 -0.0 3 0.0966 mg/mL 0.37 -3.5 3.05 -3.3 -3 9 4 174.72 Å² 3 74.53 m³·mol^-1 28.91 Å³ 3 1 Yes Yes No No DB03222 491.2 6 11 13 17 3 -4.7 8 3.83 mg/mL -5.3 -2.1 0.9 5.01 -3 13 6 258.9 Å² 8 94.3 m³·mol^-1 38.05 Å³ 3 0 No No No Yes DB12938 359.3 0 4 4 5 3 2.4 5 0.0472 mg/mL 2.14 -3.9 19.6 -0.48 0 4 0 77.24 Å² 5 80.4 m³·mol^-1 30.32 Å³ 3 1 Yes Yes No No DB02268 194.2 3 3 4 5 1 -0.0 2 2.29 mg/mL 0.04 -1.9 4.86 2.43 -1 4 3 92.42 Å² 2 52.88 m³·mol^-1 19.15 Å³ 1 1 Yes Yes No No DB04356 150.1 1 2 0 5 2 0.7 0 3.03 mg/mL -0.5 -1.7 11.18 5.56 0 3 3 83.27 Å² 0 40.82 m³·mol^-1 13.96 Å³ 2 1 Yes No No No DB08096 400.8 2 3 5 6 4 4.9 5 0.0106 mg/mL 5.42 -4.6 8.59 2.1 0 5 2 67.66 Å² 5 102.86 m³·mol^-1 39.38 Å³ 4 1 No Yes No No DB04795 222.2 0 2 3 2 1 2.5 4 0.0752 mg/mL 2.8 -3.5 7.17 -8 0 2 0 34.14 Å² 4 44.26 m³·mol^-1 16.74 Å³ 1 1 Yes No Yes No DB03160 418.4 5 8 17 10 1 -2.6 13 0.239 mg/mL -0.75 -3.2 1.74 7.99 -2 9 5 166.28 Å² 13 100.24 m³·mol^-1 40.86 Å³ 1 1 Yes No No No DB14681 360.4 2 5 4 5 4 1.3 2 0.136 mg/mL 1.66 -3.4 12.58 -3.3 0 5 2 91.67 Å² 2 96.47 m³·mol^-1 38.95 Å³ 4 1 Yes Yes No No DB02338 745.4 9 14 20 24 5 -6.8 12 5.45 mg/mL -6.6 -2.1 0.66 4.87 -4 18 9 364.15 Å² 13 153.87 m³·mol^-1 63.54 Å³ 5 0 No No No Yes DB07839 436.5 3 2 11 7 4 6.2 10 0.0334 mg/mL 4.18 -4.1 8.8 5.46 0 5 3 88.42 Å² 10 126.11 m³·mol^-1 50.03 Å³ 4 1 Yes Yes No Yes DB15657 1134.1 12 17 11 30 6 0.9 5 0.0146 mg/mL -3.5 -4.9 10.9 0 17 12 449.32 Å² 7 293.17 m³·mol^-1 110.49 Å³ 6 0 No No No Yes DB14553 155.2 2 2 2 7 2 2.7 0 4.68 8.35 -5 0 7 0 92.27 Å² 0 9.64 m³·mol^-1 11.89 Å³ 2 1 Yes No No No DB03916 423.9 2 3 6 7 4 2.9 6 0.0447 mg/mL 3.85 -4 13.29 9.38 1 7 2 83.2 Å² 6 122.35 m³·mol^-1 46.71 Å³ 4 1 Yes Yes No Yes DB02037 142.1 3 3 1 6 1 -0.1 0 37.8 mg/mL -0.35 -0.58 12.91 0.41 0 6 4 118.28 Å² 0 36.66 m³·mol^-1 12.33 Å³ 1 1 Yes No No No DB07064 324.4 1 2 4 4 3 3.0 1 0.101 mg/mL 3.52 -3.5 9.44 -1.6 0 2 1 43.78 Å² 1 97.28 m³·mol^-1 36.56 Å³ 3 1 Yes Yes No No DB07977 443.3 2 3 7 5 3 5.3 6 0.00158 mg/mL 6 -5.4 3.17 -4.8 -1 4 2 75.63 Å² 6 94.38 m³·mol^-1 37.46 Å³ 3 1 No No No Yes DB13744 288.3 1 5 4 7 3 2.7 3 1.21 mg/mL 1.59 -2.4 5.61 3.03 -1 7 1 86.63 Å² 3 78.97 m³·mol^-1 29.78 Å³ 3 1 Yes Yes No No DB02375 318.2 6 7 7 8 3 1.2 1 0.301 mg/mL 1.85 -3 6.43 -4.1 -1 8 6 147.68 Å² 1 78.84 m³·mol^-1 29.47 Å³ 3 1 No Yes No No DB06933 432.5 2 4 6 6 4 4.5 6 0.00112 mg/mL 4.48 -5.6 10.14 5.65 0 5 2 83.98 Å² 5 122.62 m³·mol^-1 47.15 Å³ 4 1 Yes Yes No No DB03226 100.0 1 1 1 1 0 0.6 1 55.8 mg/mL 0.44 -0.25 11.49 -4.3 0 1 1 20.23 Å² 1 13.71 m³·mol^-1 5.61 Å³ 0 1 Yes No Yes No DB08781 312.2 1 2 2 6 3 0.3 2 0.576 mg/mL -0.032 -2.7 9.98 9.03 1 5 2 80.06 Å² 2 72.61 m³·mol^-1 27.35 Å³ 3 1 Yes Yes No No DB13416 702.9 2 8 21 14 2 2.7 17 0.0467 mg/mL 0.82 -4.2 6.56 0 10 2 196.82 Å² 19 195.97 m³·mol^-1 73.89 Å³ 2 0 No No No No DB03729 149.1 2 2 1 4 2 0.7 0 0.54 9.46 8.32 1 3 3 74.93 Å² 0 41.12 m³·mol^-1 14.91 Å³ 2 1 Yes No No No DB13579 323.4 0 1 3 4 4 4.1 3 0.0796 mg/mL 3.59 -3.6 7.25 1 3 0 38.77 Å² 3 93.96 m³·mol^-1 35.62 Å³ 4 1 Yes Yes Yes No DB07532 217.3 3 4 11 5 0 0.7 8 11.2 mg/mL 0.29 -1.3 4.14 -0.47 -1 4 3 86.63 Å² 8 54.78 m³·mol^-1 23.71 Å³ 0 1 Yes Yes No No DB03495 645.6 14 13 22 19 4 -8.5 9 138.0 mg/mL -7.6 -0.67 11.23 7.03 1 19 14 321.17 Å² 9 137.6 m³·mol^-1 61.88 Å³ 4 0 No No No Yes DB13559 223.3 4 3 5 4 2 0.8 2 6.83 mg/mL 0.44 -1.5 9.74 8.93 1 4 4 72.72 Å² 2 61.04 m³·mol^-1 23.79 Å³ 2 1 Yes Yes No No DB04285 602.6 2 6 11 7 6 6.3 9 0.0041 mg/mL 5.84 -5.2 0.72 2.02 -2 6 2 101.13 Å² 9 169.77 m³·mol^-1 58.79 Å³ 6 0 No No No Yes DB09202 216.3 1 0 4 3 3 1.8 4 0.389 mg/mL 1.67 -2.7 9.26 1 3 1 33.62 Å² 4 62.7 m³·mol^-1 24.21 Å³ 3 1 Yes Yes Yes No DB03543 351.2 7 8 15 10 1 -1.6 9 2.29 mg/mL -1.6 -2.2 1.75 1.14 -3 9 7 176.78 Å² 9 78.56 m³·mol^-1 31.12 Å³ 1 1 No No No No DB03241 115.2 1 1 4 2 0 0.6 4 43.6 mg/mL 0.67 -0.42 17.46 8.09 1 2 1 43.09 Å² 4 33.3 m³·mol^-1 13.5 Å³ 0 1 Yes No No No DB02515 172.1 4 5 8 6 0 -2.8 4 30.6 mg/mL -2 -0.75 1.51 -3 -2 5 4 107.22 Å² 4 31.39 m³·mol^-1 13.58 Å³ 0 1 Yes No No No DB07521 484.5 4 1 10 6 4 3.0 8 0.00386 mg/mL 3.12 -5.1 12.21 10.42 3 6 4 71.92 Å² 8 128.43 m³·mol^-1 52.15 Å³ 4 1 Yes No No Yes DB02195 305.3 1 3 3 4 4 3.4 2 0.00865 mg/mL 2.71 -4.6 11.26 4.7 0 3 1 50.94 Å² 2 86 m³·mol^-1 30.74 Å³ 4 1 Yes Yes No No DB07876 319.4 1 3 2 5 3 1.7 2 0.232 mg/mL 1.25 -3.1 8.2 1 4 1 62.3 Å² 1 87.38 m³·mol^-1 33.43 Å³ 3 1 Yes Yes No No DB07764 334.3 3 4 5 5 4 3.7 2 0.0159 mg/mL 4.06 -4.3 3.89 -3.7 -1 4 3 86.99 Å² 2 91.84 m³·mol^-1 33.88 Å³ 4 1 Yes Yes No No DB15469 823.1 3 6 30 12 4 14.5 30 0.00016 mg/mL 15.29 -6.7 11.26 3.66 0 9 3 153.66 Å² 30 240.34 m³·mol^-1 97.67 Å³ 4 0 No No No Yes DB15552 388.8 6 6 13 9 2 -1.0 7 0.864 mg/mL -0.3 -2.6 9.84 1.36 0 7 6 151.84 Å² 7 91.27 m³·mol^-1 37.88 Å³ 2 1 No Yes No No DB07112 372.1 3 5 6 6 2 2.1 3 0.132 mg/mL 1.82 -3.4 2.67 0.99 -1 5 3 99.52 Å² 3 75.38 m³·mol^-1 29.28 Å³ 2 1 Yes Yes No No DB03605 496.3 1 3 9 4 3 6.6 8 0.000379 mg/mL 6.78 -6.1 3.59 -1.6 -1 3 1 57.61 Å² 8 120.32 m³·mol^-1 44.21 Å³ 3 1 No No No Yes DB07033 240.3 1 2 3 4 3 2.8 2 0.148 mg/mL 1.29 -3.2 9.41 0.45 0 3 2 65.45 Å² 2 71.14 m³·mol^-1 25.07 Å³ 3 1 Yes Yes No No DB03549 364.4 3 4 7 8 3 1.4 6 0.0286 mg/mL 1.69 -4.1 13.07 -1.9 0 4 3 116.05 Å² 7 95.65 m³·mol^-1 37.13 Å³ 3 1 Yes Yes No Yes DB07619 432.5 1 3 7 4 4 4.3 6 0.00521 mg/mL 4.27 -4.9 10.69 5.49 0 3 1 53.43 Å² 6 112.22 m³·mol^-1 43.88 Å³ 4 1 Yes Yes No Yes DB02492 316.3 8 8 15 10 1 -3.2 7 89.4 mg/mL -3.9 -0.61 13.14 6.98 1 10 5 182.8 Å² 7 62.99 m³·mol^-1 28.42 Å³ 1 1 Yes No No No DB07688 388.4 2 5 5 9 4 2.6 5 0.0311 mg/mL 2.58 -4.1 10.76 -0.22 0 7 2 124.5 Å² 5 111.29 m³·mol^-1 39.19 Å³ 4 1 Yes Yes No No DB04416 403.4 2 4 10 7 2 2.4 10 0.0043 mg/mL 2.7 -5 3.18 -4.1 -1 6 2 101.93 Å² 9 104.9 m³·mol^-1 42.39 Å³ 2 1 Yes Yes No No DB00815 265.4 1 3 13 4 0 4.7 12 0.0121 mg/mL 4.42 -4.4 -1.5 -1 3 0 66.43 Å² 12 67.81 m³·mol^-1 31.17 Å³ 0 1 Yes Yes No No DB13634 264.3 0 3 5 6 2 3.6 5 3.23 mg/mL 1.67 -1.9 -0.93 0 3 0 58.44 Å² 5 72.91 m³·mol^-1 29.26 Å³ 2 1 Yes Yes No No DB07403 478.9 2 5 8 7 2 2.6 6 0.00392 mg/mL 2.85 -5.1 9.44 -0.99 0 5 2 103.78 Å² 6 109.74 m³·mol^-1 42.55 Å³ 2 1 Yes Yes No No DB08408 362.5 3 4 15 7 0 0.9 11 0.0754 mg/mL 0.71 -3.7 10.07 -1.5 0 4 4 104.73 Å² 11 93.56 m³·mol^-1 39.78 Å³ 0 1 Yes Yes No No DB07058 324.4 0 2 3 6 4 4.3 3 0.0196 mg/mL 2.93 -4.2 6.47 4.94 -1 3 1 60.67 Å² 3 100.24 m³·mol^-1 33.96 Å³ 4 1 Yes Yes No No DB02918 268.2 0 2 4 5 2 3.6 4 0.0993 mg/mL 1.97 -3.4 10.34 -1.7 0 4 1 59.92 Å² 4 63.64 m³·mol^-1 23.92 Å³ 2 1 Yes Yes No No DB04063 145.2 2 2 4 3 0 -1.4 3 29.8 mg/mL -1.2 -0.69 2.81 9.76 0 3 2 63.32 Å² 3 38.88 m³·mol^-1 16.02 Å³ 0 1 Yes No No No DB08927 401.5 1 1 9 4 3 4.0 7 4.12 15.61 7.56 1 2 1 35.58 Å² 7 112.28 m³·mol^-1 43.52 Å³ 3 1 Yes Yes Yes Yes DB08598 321.9 0 1 3 3 3 4.0 2 0.0313 mg/mL 4.23 -4 9.72 6.48 0 1 1 18.51 Å² 2 96.02 m³·mol^-1 35.61 Å³ 3 1 Yes Yes Yes No DB04061 191.2 2 2 3 3 2 -1.1 2 1.9 mg/mL -0.77 -2 2.4 9.56 0 3 2 63.32 Å² 2 52.83 m³·mol^-1 20.52 Å³ 2 1 Yes No No No DB07062 493.6 3 6 7 11 4 2.6 5 0.333 mg/mL -0.11 -3.2 6.82 -3.1 0 7 3 150.17 Å² 5 125.12 m³·mol^-1 50.02 Å³ 4 1 Yes No No No DB08587 224.2 2 3 6 5 1 1.4 3 0.631 mg/mL 1.52 -2.6 3.41 -4.6 -1 5 2 75.99 Å² 4 57.97 m³·mol^-1 22.32 Å³ 1 1 Yes Yes No No DB02619 265.2 1 1 12 1 0 4.9 11 0.000623 mg/mL 4.47 -5.6 16.84 -2 0 1 1 20.23 Å² 11 66.91 m³·mol^-1 29.32 Å³ 0 1 Yes Yes No No DB07100 294.7 3 3 4 6 3 1.2 2 0.82 mg/mL 0.43 -2.6 7.94 8.76 1 5 4 84.41 Å² 2 78.71 m³·mol^-1 29.22 Å³ 3 1 Yes Yes No No DB08451 222.3 1 3 2 4 2 1.1 2 0.475 mg/mL 0.5 -2.7 7.25 3.7 0 3 1 59.06 Å² 1 56.66 m³·mol^-1 22.03 Å³ 2 1 Yes Yes No No DB14075 388.3 8 8 12 16 2 -3.3 6 0.758 mg/mL -5 -2.7 7.55 -3.3 0 8 8 221.54 Å² 6 78.68 m³·mol^-1 33.55 Å³ 2 0 No No No No DB02759 582.6 7 8 15 15 4 -3.1 8 5.55 mg/mL -2.8 -2 11.75 -1.6 0 12 7 222.57 Å² 8 134.57 m³·mol^-1 57.83 Å³ 4 0 No No No Yes DB04218 266.3 4 5 5 8 3 -1.5 2 12.9 mg/mL -2 -1.3 12.45 3.18 0 7 4 126.65 Å² 2 64.06 m³·mol^-1 25.74 Å³ 3 1 Yes No No No DB02399 166.2 5 5 9 5 0 -2.5 4 476.0 mg/mL -2.7 0.46 12.7 -3 0 5 5 101.15 Å² 4 36.86 m³·mol^-1 16.25 Å³ 0 1 Yes No No No DB02289 119.1 3 4 4 5 0 -3.6 2 126.0 mg/mL -3.4 0.03 0.45 8.5 -1 5 3 100.62 Å² 2 21.98 m³·mol^-1 9.48 Å³ 0 1 Yes No No No DB14219 130.1 1 3 4 4 0 -0.1 1 40.1 mg/mL 0.34 -0.51 3.12 -6.8 -1 3 1 63.6 Å² 3 29.38 m³·mol^-1 11.61 Å³ 0 1 Yes No No No DB03712 585.6 4 7 15 10 4 3.3 11 3.16 3.41 -1.9 -2 7 4 153.11 Å² 11 159.18 m³·mol^-1 62.6 Å³ 4 0 No No No Yes DB07767 194.2 2 3 5 4 1 1.4 2 0.906 mg/mL 1.67 -2.3 3.77 -4.9 -1 4 2 66.76 Å² 3 51.5 m³·mol^-1 19.18 Å³ 1 1 Yes Yes No No DB03471 395.5 2 3 16 4 2 5.6 14 0.000201 mg/mL 5.77 -6.3 4.6 -0.78 -1 3 2 66.4 Å² 14 116.27 m³·mol^-1 46.79 Å³ 2 0 No No No No DB03202 489.5 3 6 9 10 2 2.4 9 0.00422 mg/mL 0.46 -5.1 6.87 3.58 -1 7 3 151.03 Å² 8 113.23 m³·mol^-1 44.81 Å³ 2 1 Yes No No No DB04440 252.2 3 6 5 8 3 -1.5 2 16.8 mg/mL -1.9 -1.2 12.45 3.77 0 7 3 113.52 Å² 2 58.18 m³·mol^-1 23.51 Å³ 3 1 Yes No No No DB04772 494.7 4 4 15 10 2 1.1 14 0.099 mg/mL 0.08 -3.7 9.18 11.29 1 7 4 159.98 Å² 12 131.54 m³·mol^-1 52.93 Å³ 2 1 Yes No No No DB13237 365.3 1 1 6 1 2 8.1 5 3.62e-05 mg/mL 7.99 -7 10.28 -5.5 0 1 1 20.23 Å² 5 104.28 m³·mol^-1 39.94 Å³ 2 1 No No Yes No DB02781 331.4 1 4 8 6 2 1.1 6 0.0417 mg/mL 1.61 -3.9 8.83 -4.3 0 5 0 89.87 Å² 7 100.12 m³·mol^-1 34.08 Å³ 2 1 Yes Yes No No DB04037 334.2 0 3 5 5 3 4.1 5 0.0563 mg/mL 5.08 -3.8 8.5 -1.3 0 4 1 57.7 Å² 5 91.22 m³·mol^-1 32.79 Å³ 3 1 No Yes No No DB07331 181.1 1 4 3 5 1 1.2 2 0.791 mg/mL 1.55 -2.4 3.24 -1 4 1 80.44 Å² 3 43.69 m³·mol^-1 16.3 Å³ 1 1 Yes Yes No No DB02685 179.2 1 2 2 3 1 -0.1 3 1.99 mg/mL -0.67 -2 2.58 9.45 0 3 2 63.32 Å² 3 50.16 m³·mol^-1 19.34 Å³ 1 1 Yes No No No DB08013 383.5 0 3 9 6 3 4.0 9 0.038 mg/mL 3.89 -4 4.41 0 5 0 64.55 Å² 9 111.95 m³·mol^-1 44.57 Å³ 3 1 Yes Yes No Yes DB02909 222.6 1 2 3 3 2 3.1 2 0.064 mg/mL 2.86 -3.5 3.13 -4.7 -1 2 1 50.44 Å² 2 55.52 m³·mol^-1 21.13 Å³ 2 1 Yes Yes No No DB07092 448.5 1 4 7 8 4 1.8 5 0.23 mg/mL 1.62 -3.3 18.91 7.39 1 5 1 96.83 Å² 5 125.98 m³·mol^-1 46.09 Å³ 4 1 Yes Yes No No DB07042 354.4 3 5 6 9 3 2.0 6 0.0466 mg/mL 2.22 -3.9 13.58 6.7 0 7 4 148.49 Å² 6 102.89 m³·mol^-1 38.49 Å³ 3 1 Yes Yes No Yes DB13836 361.4 2 4 7 7 3 2.7 5 0.109 mg/mL -0.38 -3.5 3.24 4.14 -1 5 2 99.07 Å² 5 90.87 m³·mol^-1 36.36 Å³ 3 1 Yes Yes No No DB06978 444.1 3 3 7 6 2 3.4 4 0.0251 mg/mL 3.74 -4.2 6.44 0.011 -1 5 3 91.15 Å² 4 93.91 m³·mol^-1 36.36 Å³ 2 1 Yes Yes No No DB09200 397.4 1 3 6 7 4 3.0 6 0.0388 mg/mL 2.81 -4 6.62 4.9 -1 5 1 82.45 Å² 6 105.33 m³·mol^-1 41.96 Å³ 4 1 Yes Yes No Yes DB03052 232.2 1 3 6 5 2 1.1 5 1.28 mg/mL 0.61 -2.3 4.36 6.49 -1 4 1 64.35 Å² 5 61.72 m³·mol^-1 23.31 Å³ 2 1 Yes Yes No No DB02856 103.1 1 1 3 3 0 0.3 2 321.0 mg/mL 0.17 0.49 15.22 0 1 1 38.33 Å² 2 25.73 m³·mol^-1 10.77 Å³ 0 1 Yes No Yes No DB07738 431.4 1 1 10 5 2 2.8 8 0.00578 mg/mL 2.36 -4.9 10.2 6.72 0 4 2 50.8 Å² 8 107.16 m³·mol^-1 43.2 Å³ 2 1 Yes Yes No No DB04652 346.5 2 4 4 4 4 2.0 2 0.046 mg/mL 2.02 -3.9 13.86 -0.26 0 4 2 74.6 Å² 2 96 m³·mol^-1 38.79 Å³ 4 1 Yes Yes No No DB02549 444.2 3 8 11 14 2 -0.8 8 -1.2 1.77 -4.2 -3 9 4 198.23 Å² 8 86.31 m³·mol^-1 36.2 Å³ 2 1 Yes No No No DB03731 210.0 5 5 10 6 0 -3.8 6 1.46 mg/mL -5.4 -2.2 1.78 9.14 -1 6 5 124.01 Å² 6 44.1 m³·mol^-1 20.53 Å³ 0 1 Yes No No No DB04050 69.1 0 0 2 1 0 0.8 2 1.24 mg/mL -1.1 -2 16.22 1 0 0 4.36 Å² 1 30.78 m³·mol^-1 8.23 Å³ 0 1 Yes No Yes No DB13669 87.1 1 0 0 2 1 -0.5 0 691.0 mg/mL -0.41 0.9 8.51 1 2 1 21.26 Å² 0 23.77 m³·mol^-1 9.47 Å³ 1 1 Yes No Yes No DB06964 388.8 3 4 8 7 3 3.5 5 0.0795 mg/mL 3.21 -3.7 7.17 -2.7 0 5 3 104.82 Å² 5 101.23 m³·mol^-1 38.75 Å³ 3 1 Yes Yes No No DB04109 221.0 1 0 4 5 2 0.4 3 0.4 mg/mL 2.27 -2.8 11.47 1 4 2 79.3 Å² 4 66.26 m³·mol^-1 24.28 Å³ 2 1 Yes Yes No No DB08317 250.3 2 2 1 4 3 2.8 1 0.0455 mg/mL 3.2 -3.7 17.01 7.54 1 4 2 77.82 Å² 1 78.64 m³·mol^-1 27.59 Å³ 3 1 Yes Yes No No DB01838 426.1 2 3 3 4 3 3.9 1 0.0196 mg/mL 4.29 -4.3 6.01 -5.4 -1 4 2 66.76 Å² 1 90.54 m³·mol^-1 34.72 Å³ 3 1 Yes Yes No No DB07829 239.2 0 2 2 3 3 2.5 2 0.0889 mg/mL 2.88 -3.4 14.96 4.28 0 2 1 41.57 Å² 2 67.71 m³·mol^-1 23.52 Å³ 3 1 Yes Yes No No DB13415 138.2 0 3 0 4 2 0.6 0 4.51 mg/mL 0.59 -1.5 -0.45 0 3 0 43.6 Å² 0 50.07 m³·mol^-1 14.15 Å³ 2 1 Yes No No No DB13205 502.3 0 2 16 6 1 3.6 14 0.00142 mg/mL 3.49 -5.6 16.38 -3.8 0 4 0 59.08 Å² 14 123.22 m³·mol^-1 50.1 Å³ 1 0 No No No No DB01821 318.3 6 4 11 12 0 -3.2 12 -4 10.9 9.54 3 9 7 215.28 Å² 10 87.09 m³·mol^-1 31.28 Å³ 0 0 No No No No DB08751 293.3 0 5 5 9 2 0.6 4 0.503 mg/mL 0.62 -2.8 -0.79 0 6 0 108.29 Å² 5 76.18 m³·mol^-1 28.04 Å³ 2 1 Yes Yes No No DB08837 130.3 0 0 4 1 0 1.7 4 0.00277 mg/mL -2.5 -4.8 1 0 0 0 Å² 4 54.9 m³·mol^-1 17.32 Å³ 0 1 Yes No Yes No DB13475 264.2 1 4 3 9 2 0.4 2 0.14 mg/mL 0.07 -3.3 8.23 0.48 0 5 1 118.05 Å² 4 61.6 m³·mol^-1 24.08 Å³ 2 1 Yes Yes No No DB02315 345.2 3 6 3 12 4 -1.8 1 3.79 mg/mL -2.1 -2 2.05 1.41 -1 8 4 170.52 Å² 1 71.72 m³·mol^-1 29.19 Å³ 4 1 Yes No No No DB03150 306.2 2 5 6 9 2 0.6 4 6.52 mg/mL -0.53 -1.7 1.31 -4.2 -2 6 3 125.4 Å² 4 65.49 m³·mol^-1 26.7 Å³ 2 1 Yes No No No DB04123 339.1 2 3 6 4 1 0.5 4 0.0948 mg/mL 1.28 -3.6 1.93 -2.8 -1 3 2 66.4 Å² 4 66.18 m³·mol^-1 25.54 Å³ 1 1 Yes Yes No No DB06932 334.4 2 2 2 6 4 2.9 2 0.0109 mg/mL 2.41 -4.5 5.96 0 6 2 96.28 Å² 2 98.03 m³·mol^-1 36.3 Å³ 4 1 Yes Yes No No DB03775 214.3 3 3 7 5 1 0.7 6 1.27 mg/mL 0.73 -2.2 4.63 -1.8 -1 3 3 78.43 Å² 6 54.4 m³·mol^-1 23.15 Å³ 1 1 Yes Yes No No DB04447 154.3 2 2 7 2 0 -0.4 3 5.14 mg/mL -0.28 -1.5 9.62 -3.3 0 2 4 40.46 Å² 3 38.84 m³·mol^-1 15.68 Å³ 0 1 Yes No No No DB06876 412.5 1 3 5 7 5 2.6 4 0.0439 mg/mL 2.7 -4 12.44 7.88 1 5 2 77.15 Å² 4 123.93 m³·mol^-1 46.6 Å³ 5 1 Yes Yes No No DB07430 374.5 2 3 1 5 5 4.0 1 0.00153 mg/mL 3.53 -5.4 15.79 5 0 4 2 66.91 Å² 1 106.92 m³·mol^-1 41.3 Å³ 5 1 Yes Yes No No DB02417 330.8 1 1 1 1 1 3.6 0 0.0545 mg/mL 3.98 -3.8 6.34 -7.7 -1 1 1 20.23 Å² 0 50.91 m³·mol^-1 19.92 Å³ 1 1 Yes No Yes No DB13175 270.2 3 5 4 5 3 2.7 1 0.122 mg/mL 3.9 -3.4 3.54 -4.4 -1 5 3 94.83 Å² 1 71.53 m³·mol^-1 26.56 Å³ 3 1 Yes Yes No No DB08447 232.3 1 1 6 3 2 1.8 5 0.879 mg/mL 1.98 -2.4 15.78 9.33 1 2 2 39.26 Å² 5 71.86 m³·mol^-1 27.53 Å³ 2 1 Yes Yes Yes No DB07676 365.4 3 3 9 7 4 3.0 7 0.076 mg/mL 1.09 -3.7 14.18 0.097 0 6 4 106.94 Å² 7 104.94 m³·mol^-1 38.96 Å³ 4 1 Yes Yes No Yes DB08644 433.6 2 5 12 9 1 1.5 10 0.826 mg/mL 0.51 -2.7 10.36 -3.1 0 5 2 121.88 Å² 9 108.25 m³·mol^-1 46.01 Å³ 1 1 Yes Yes No No DB02834 414.3 2 4 8 6 3 3.1 6 0.00367 mg/mL 2.88 -5 3.39 0.54 -1 5 2 88.52 Å² 6 88.46 m³·mol^-1 35.14 Å³ 3 1 Yes Yes No Yes DB02059 559.3 8 12 16 19 4 -6.1 9 3.61 mg/mL -6.7 -2.2 1.86 5 -2 15 8 291.52 Å² 9 111.12 m³·mol^-1 46.29 Å³ 4 0 No No No Yes DB08991 234.3 0 3 3 6 2 1.9 3 1.13 mg/mL 1.45 -2.3 2.25 0 5 0 62.06 Å² 3 62.71 m³·mol^-1 24.79 Å³ 2 1 Yes Yes No No DB07698 335.8 2 2 3 5 4 3.7 3 0.00512 mg/mL 4.11 -4.8 14.72 3.7 0 4 2 68.24 Å² 3 107.21 m³·mol^-1 34.52 Å³ 4 1 Yes Yes No No DB07429 455.3 2 5 9 7 2 3.4 7 0.00664 mg/mL 3.91 -4.8 3.55 -4.1 -1 5 2 103.78 Å² 6 107.92 m³·mol^-1 41.49 Å³ 2 1 Yes Yes No No DB12843 576.7 2 4 8 9 6 3.1 6 0.00299 mg/mL 2.95 -5.3 6.82 -3.2 -1 7 2 120.75 Å² 6 148.45 m³·mol^-1 63.2 Å³ 6 1 No No No Yes DB02363 507.2 7 12 14 18 3 -5.7 8 4.78 mg/mL -5.2 -2 0.65 4.92 -4 14 7 279.13 Å² 8 95.81 m³·mol^-1 38.64 Å³ 3 0 No No No Yes DB06909 379.5 2 3 7 7 4 2.8 6 0.0473 mg/mL 1.81 -3.9 14.78 5.16 0 5 2 81.07 Å² 6 121.09 m³·mol^-1 41.51 Å³ 4 1 Yes Yes No Yes DB13782 296.4 1 1 5 3 3 3.8 4 0.00428 mg/mL 3.15 -4.8 4.46 0 2 0 26.3 Å² 4 92.65 m³·mol^-1 34.63 Å³ 3 1 Yes Yes Yes No DB03438 483.6 4 6 28 9 0 4.2 24 0.00329 mg/mL 4.02 -5.2 1.89 -3 -1 6 3 145.58 Å² 24 120.6 m³·mol^-1 54.54 Å³ 0 1 Yes No No No DB07377 359.9 4 3 11 6 1 1.6 8 0.0455 mg/mL 0.82 -3.9 9.49 8.37 1 4 4 104.45 Å² 8 92.98 m³·mol^-1 37.09 Å³ 1 1 Yes Yes No No DB07950 175.2 1 2 3 3 2 1.5 2 1.38 mg/mL 1.71 -2.1 4.66 -1 2 2 53.09 Å² 2 48.45 m³·mol^-1 17.74 Å³ 2 1 Yes Yes No No DB13490 652.6 8 9 18 16 5 -2.5 10 1.08 mg/mL -1.6 -2.8 9.55 -2.8 0 16 8 243.52 Å² 10 153.17 m³·mol^-1 64.76 Å³ 5 0 No No No Yes DB07043 407.5 2 6 4 10 4 2.2 4 0.105 mg/mL 3.45 -3.6 13.64 3.25 0 9 2 140.04 Å² 4 118.54 m³·mol^-1 44.05 Å³ 4 1 Yes Yes No No DB02129 158.1 3 4 2 6 1 -1.5 1 12.7 mg/mL -1.5 -1.1 3.28 -8.2 -1 4 3 95.5 Å² 1 31.58 m³·mol^-1 13.02 Å³ 1 1 Yes No No No DB03957 534.5 3 3 9 9 4 3.6 8 0.00528 mg/mL 2.98 -5 12.75 10.66 1 6 4 142.49 Å² 7 141.14 m³·mol^-1 56.76 Å³ 4 1 No No No Yes DB08016 298.6 2 5 8 8 1 1.7 6 1.39 mg/mL -0.017 -2.3 1.81 -5 -2 5 4 124.96 Å² 6 71.78 m³·mol^-1 25.21 Å³ 1 1 Yes Yes No No DB04432 398.4 2 1 6 7 3 3.0 4 0.00315 mg/mL 3.58 -5.1 11.34 2 4 5 132.34 Å² 6 124.97 m³·mol^-1 37.65 Å³ 3 1 Yes Yes No Yes DB04010 267.3 1 2 3 5 3 2.0 3 0.1 mg/mL 1.98 -3.4 10.33 4.07 0 3 2 81 Å² 3 85.61 m³·mol^-1 28.62 Å³ 3 1 Yes Yes No No DB04368 329.4 2 4 13 7 0 1.8 9 1.5 mg/mL 1.1 -2.3 8.39 -0.44 0 4 2 89.95 Å² 9 88.1 m³·mol^-1 36.39 Å³ 0 1 Yes Yes No No DB03598 471.6 1 4 5 9 4 1.1 5 0.0734 mg/mL 1.17 -3.8 8.14 4.31 0 7 1 119.24 Å² 5 113.4 m³·mol^-1 46.58 Å³ 4 1 Yes Yes No No DB01985 216.2 4 3 8 7 0 -1.6 7 0.767 mg/mL -3.3 -2.4 3.59 12.24 0 6 5 128.3 Å² 6 63.37 m³·mol^-1 22.03 Å³ 0 1 Yes No No No DB13719 284.2 0 6 9 13 0 1.0 12 1.18 mg/mL 0.89 -2.4 7.3 1 10 0 168.39 Å² 12 58.95 m³·mol^-1 23.34 Å³ 0 1 Yes Yes No No DB02654 801.5 9 17 21 25 6 -3.2 13 4.66 mg/mL -5.1 -2.2 1.85 4.89 -3 20 10 376.65 Å² 13 179.41 m³·mol^-1 71.76 Å³ 6 0 No No No Yes DB04089 380.5 2 5 4 7 3 0.1 3 0.929 mg/mL 0.5 -2.6 8.16 -3.6 0 5 2 117.77 Å² 3 81.61 m³·mol^-1 35.22 Å³ 3 1 Yes Yes No No DB08602 304.3 0 2 2 3 3 4.9 2 0.0079 mg/mL 4.31 -4.6 -2.8 0 2 0 32.67 Å² 1 80.42 m³·mol^-1 28.43 Å³ 3 1 Yes Yes Yes No DB08413 217.1 1 4 3 6 1 0.5 2 1.69 mg/mL 0.95 -2.1 1.87 -1 4 1 92.35 Å² 3 48.76 m³·mol^-1 17.94 Å³ 1 1 Yes Yes No No DB14232 277.3 2 3 5 3 3 3.5 3 0.0657 mg/mL 3.79 -3.6 9.57 4.09 0 3 2 53.35 Å² 3 81.85 m³·mol^-1 29.86 Å³ 3 1 Yes Yes No No DB04565 252.2 4 5 8 7 1 -0.8 4 0.788 mg/mL -0.71 -2.5 4.02 -3.4 -1 5 4 115.73 Å² 4 64.74 m³·mol^-1 24.3 Å³ 1 1 Yes No No No DB03979 735.0 3 6 42 10 1 11.9 39 0.000127 mg/mL 10.6 -6.8 1.89 -3 -1 6 3 148.82 Å² 39 198 m³·mol^-1 88.65 Å³ 1 0 No No No No DB07451 422.2 3 4 8 6 3 3.2 5 0.0294 mg/mL 3.96 -4.2 8.94 2.13 0 4 3 91.32 Å² 5 99.28 m³·mol^-1 37 Å³ 3 1 Yes Yes No No DB03842 121.2 1 0 0 1 1 0.8 0 10.7 mg/mL 0.94 -1 9.33 1 1 1 26.02 Å² 0 41.47 m³·mol^-1 14.07 Å³ 1 1 Yes No Yes No DB07643 432.3 2 2 5 6 4 4.3 5 0.00381 mg/mL 4.3 -5 16.54 7.83 2 6 2 90.29 Å² 5 119.42 m³·mol^-1 45.27 Å³ 4 1 Yes Yes No No DB07529 205.2 1 2 1 4 2 0.8 1 0.458 mg/mL 0.88 -2.6 10.85 4.16 0 3 2 65.84 Å² 1 66.09 m³·mol^-1 19.99 Å³ 2 1 Yes Yes No No DB03670 270.3 4 5 6 7 2 -1.6 2 0.128 mg/mL -1.5 -3.3 1.67 8.48 -1 6 4 115.73 Å² 3 62.58 m³·mol^-1 24.98 Å³ 2 1 Yes No No No DB04380 175.1 4 4 4 8 0 -1.6 3 27.2 mg/mL -2.6 -0.85 3.24 -3.1 -1 4 4 150.37 Å² 3 45.94 m³·mol^-1 14.19 Å³ 0 1 Yes No No No DB03193 284.5 1 2 17 2 0 8.2 16 6.61e-05 mg/mL 7.15 -6.6 4.95 -1 2 1 37.3 Å² 16 86.29 m³·mol^-1 38.64 Å³ 0 0 No No No No DB03915 117.1 1 3 1 4 0 -2.5 2 206.0 mg/mL -3.1 0.25 1.87 7.25 0 4 2 80.39 Å² 2 25.53 m³·mol^-1 10.47 Å³ 0 1 Yes No No No DB08315 307.3 1 2 6 5 3 2.7 5 0.0717 mg/mL 2.44 -3.6 13.6 1.22 0 3 1 72.36 Å² 5 88.92 m³·mol^-1 31.53 Å³ 3 1 Yes Yes No No DB08505 429.3 3 4 15 7 1 2.6 12 0.00778 mg/mL 2.6 -4.7 8.91 -0.78 0 4 3 104.73 Å² 12 99.84 m³·mol^-1 40.87 Å³ 1 1 Yes Yes No No DB07278 448.0 1 4 7 8 3 1.2 6 0.122 mg/mL 0.39 -3.6 9.18 -3.1 0 5 1 96.02 Å² 5 105.35 m³·mol^-1 44.43 Å³ 3 1 Yes Yes No No DB03822 126.0 2 3 4 4 0 -1.1 2 29.0 mg/mL -0.29 -0.64 1.8 -2 3 2 66.76 Å² 2 23.88 m³·mol^-1 9.82 Å³ 0 1 Yes No No No DB07314 333.7 2 4 6 8 2 1.3 5 0.0612 mg/mL 1.81 -3.7 10.44 -3.8 0 6 2 109.16 Å² 4 85.13 m³·mol^-1 31.85 Å³ 2 1 Yes Yes No No DB08728 355.2 0 1 6 5 3 3.8 6 0.0212 mg/mL 3.58 -4.2 2.66 0 3 0 56.85 Å² 6 89.44 m³·mol^-1 36.32 Å³ 3 1 Yes Yes No Yes DB08076 334.2 1 3 3 5 3 2.8 3 0.0327 mg/mL 3.48 -4 16.29 3.85 0 4 1 69.62 Å² 3 88.28 m³·mol^-1 33.07 Å³ 3 1 Yes Yes No No DB07697 454.5 0 4 5 9 4 1.3 5 0.16 mg/mL 1.07 -3.4 -4.4 0 7 0 102.45 Å² 3 109.5 m³·mol^-1 45.3 Å³ 4 1 Yes Yes No No DB13993 397.4 0 5 5 8 5 2.9 5 0.0249 mg/mL 3.2 -4.2 1.2 0 6 0 83.02 Å² 4 135.31 m³·mol^-1 38.76 Å³ 5 1 Yes No No No DB03451 460.7 3 3 12 4 3 4.8 8 0.00632 mg/mL 4.36 -4.9 14.25 -2.8 0 4 3 69.92 Å² 9 137.52 m³·mol^-1 55.8 Å³ 3 1 Yes No No Yes DB11244 370.8 0 0 0 5 1 5.0 0 0.00803 mg/mL 0.96 -4.7 -3.3 0 5 0 46.15 Å² 0 66.21 m³·mol^-1 35.09 Å³ 1 1 Yes Yes No No DB11540 340.5 0 1 6 3 3 4.3 6 0.00538 mg/mL 4.19 -4.8 16.76 9.11 1 3 0 23.55 Å² 6 103.98 m³·mol^-1 39.5 Å³ 3 1 Yes Yes Yes Yes DB07078 332.4 2 2 4 5 4 2.9 3 0.0458 mg/mL 3.45 -3.9 9.82 -2.1 0 3 3 74.35 Å² 3 97.95 m³·mol^-1 36.55 Å³ 4 1 Yes Yes No No DB03999 138.1 2 3 5 3 0 -0.3 3 33.4 mg/mL 0.083 -0.62 1.81 -1 3 2 57.53 Å² 3 31.18 m³·mol^-1 12.85 Å³ 0 1 Yes No No No DB02554 630.4 8 14 18 21 3 -5.3 10 24.5 mg/mL -5.3 -1.4 -1.3 -3.7 -3 16 9 325.68 Å² 10 114.85 m³·mol^-1 49.43 Å³ 3 0 No No No Yes DB01849 114.1 2 2 0 4 1 -1.1 0 25.9 mg/mL -1.2 -0.64 11.73 -7.6 0 2 2 58.2 Å² 0 25.75 m³·mol^-1 10.13 Å³ 1 1 Yes No No No DB08520 437.6 0 4 0 7 2 5.1 0 0.00157 mg/mL 5.14 -5.4 -2.6 0 4 0 89.98 Å² 0 116.68 m³·mol^-1 48.74 Å³ 2 1 No Yes No No DB03913 773.6 10 17 30 23 3 -1.5 20 -3.7 1.78 -6 -5 18 11 368.55 Å² 20 170.88 m³·mol^-1 70.9 Å³ 3 0 No No No Yes DB11447 199.3 1 0 0 1 3 3.6 0 0.39 mg/mL 3.63 -2.7 17.91 -0.95 0 1 1 12.03 Å² 0 61.17 m³·mol^-1 21.6 Å³ 3 1 Yes Yes Yes No DB02160 191.2 2 3 7 4 0 -2.1 6 12.1 mg/mL -1.8 -1.2 2.13 8.28 0 4 2 80.39 Å² 6 46.92 m³·mol^-1 19.33 Å³ 0 1 Yes No No No DB07959 234.3 0 2 1 4 4 2.8 1 0.137 mg/mL 2.99 -3.2 10.11 3.94 0 2 2 57.36 Å² 1 79.71 m³·mol^-1 25.35 Å³ 4 1 Yes Yes No No DB08685 191.3 1 0 1 3 2 0.8 1 13.7 mg/mL 1.14 -1.2 9.72 1 3 1 32.5 Å² 1 61.42 m³·mol^-1 22.49 Å³ 2 1 Yes Yes Yes No DB02752 269.3 1 4 4 5 2 1.5 3 2.91 mg/mL 1.64 -2 3.21 -1 4 1 74.68 Å² 2 66.42 m³·mol^-1 26.75 Å³ 2 1 Yes Yes No No DB04005 484.1 6 11 14 17 2 -3.8 8 8.37 mg/mL -3.4 -1.8 0.9 -3.7 -3 12 7 258.92 Å² 8 85.18 m³·mol^-1 35.37 Å³ 2 0 No No No No DB02331 550.5 1 3 10 5 5 7.5 8 0.00255 mg/mL 7.54 -5.3 4.42 -1.7 -1 3 1 70.75 Å² 8 144.88 m³·mol^-1 56.03 Å³ 5 0 No No No Yes DB07517 240.3 2 4 8 5 1 1.8 6 0.217 mg/mL 2.3 -3 3.87 -2.9 -2 4 2 87.74 Å² 6 61.08 m³·mol^-1 25.26 Å³ 1 1 Yes Yes No No DB07666 448.5 1 4 4 6 4 2.5 4 0.0151 mg/mL 2.82 -4.5 19.69 9.44 1 6 1 89.18 Å² 4 111.91 m³·mol^-1 43.04 Å³ 4 1 Yes Yes No No DB01881 134.2 3 3 6 3 0 -0.7 3 440.0 mg/mL -1.1 0.52 13.98 -2.6 0 3 3 60.69 Å² 3 34.44 m³·mol^-1 14.43 Å³ 0 1 Yes No No No DB03071 199.2 3 4 5 6 1 -2.9 3 10.4 mg/mL -3 -1.3 3.14 8.09 0 5 3 101.37 Å² 3 48.11 m³·mol^-1 19.91 Å³ 1 1 Yes No No No DB03372 260.4 0 1 4 3 3 1.6 2 0.014 mg/mL 1.87 -4.3 10.12 -1.2 0 1 2 36.1 Å² 2 75.58 m³·mol^-1 29.01 Å³ 3 1 Yes Yes Yes No DB04034 230.1 5 7 11 8 0 -3.7 6 26.1 mg/mL -2.8 -0.95 1.48 -3.3 -2 7 5 144.52 Å² 6 42.47 m³·mol^-1 18.05 Å³ 0 1 Yes No No No DB07207 318.3 2 3 4 7 4 1.7 2 0.0324 mg/mL 2.38 -4 6.85 11 0 5 5 127.46 Å² 3 112.05 m³·mol^-1 34.56 Å³ 4 1 Yes Yes No No DB02981 362.3 5 7 14 9 1 -2.0 10 0.687 mg/mL -2.7 -2.7 1.19 10.08 -2 8 5 149.21 Å² 10 85.71 m³·mol^-1 34.92 Å³ 1 1 Yes No No No DB07578 372.4 0 3 3 5 5 5.1 3 0.0336 mg/mL 3.65 -4 4.76 0 4 0 51.02 Å² 3 116.62 m³·mol^-1 39.41 Å³ 5 1 Yes Yes No No DB02022 139.2 2 3 2 4 1 -0.0 1 12.0 mg/mL -0.36 -1.1 14.41 6.17 0 4 2 72.03 Å² 1 39.18 m³·mol^-1 14.2 Å³ 1 1 Yes No No No DB07986 374.5 2 4 7 6 3 2.8 6 0.0127 mg/mL 1.97 -4.5 2.61 3.24 -1 5 2 86.71 Å² 5 100.41 m³·mol^-1 40.03 Å³ 3 1 Yes Yes No No DB07686 387.5 3 5 5 9 4 2.6 5 0.024 mg/mL 2.21 -4.2 10.76 1.52 0 7 3 127.3 Å² 5 115.02 m³·mol^-1 40.58 Å³ 4 1 Yes Yes No No DB07979 195.2 3 4 6 5 1 0.6 2 0.533 mg/mL 0.82 -2.6 3.62 2.6 0 5 4 101.61 Å² 3 59.15 m³·mol^-1 18.07 Å³ 1 1 Yes Yes No No DB07031 399.5 3 4 7 5 3 4.8 4 0.00116 mg/mL 4.76 -5.5 3.87 -3.9 -1 4 3 86.63 Å² 4 109.98 m³·mol^-1 42.49 Å³ 3 1 Yes Yes No No DB07598 247.2 0 1 0 5 4 1.4 0 9.7 mg/mL 0.96 -1.4 -2 0 4 0 48 Å² 0 62.77 m³·mol^-1 25.24 Å³ 4 1 Yes Yes No No DB03467 272.3 3 4 4 5 3 2.3 1 0.214 mg/mL 2.84 -3.1 7.91 -3.9 0 5 3 86.99 Å² 1 71.29 m³·mol^-1 27.31 Å³ 3 1 Yes Yes No No DB07914 218.2 2 4 6 4 1 1.8 1 0.359 mg/mL 1.72 -2.8 3.25 -6.1 -1 4 2 74.6 Å² 4 60.71 m³·mol^-1 21.85 Å³ 1 1 Yes Yes No No DB07196 203.3 1 0 3 1 2 2.6 3 0.0322 mg/mL 2.96 -3.8 9.92 1 1 1 12.03 Å² 3 61.33 m³·mol^-1 22.78 Å³ 2 1 Yes Yes Yes No DB13493 186.2 2 3 5 3 1 2.1 3 11.8 mg/mL 1.91 -1.2 4.71 -3.1 -1 3 2 57.53 Å² 3 49.12 m³·mol^-1 20.24 Å³ 1 1 Yes Yes No No DB06733 622.8 4 5 11 9 2 6.0 7 0.0155 mg/mL 5.08 -4.6 11.69 -0.73 0 8 4 134.91 Å² 7 174.53 m³·mol^-1 69.33 Å³ 2 0 No No No No DB02272 226.2 3 4 8 6 1 -3.4 6 2.72 mg/mL -2.7 -1.9 3.66 8.99 -1 5 4 116.41 Å² 6 56.38 m³·mol^-1 22.53 Å³ 1 1 Yes No No No DB13740 155.2 1 2 1 3 1 0.6 1 24.9 mg/mL 0.48 -0.79 11.8 -5.9 0 2 1 46.17 Å² 1 40.51 m³·mol^-1 16.22 Å³ 1 1 Yes No No No DB04130 148.2 0 1 1 3 2 1.4 1 5.6 mg/mL 1.1 -1.4 12.18 6.08 0 2 1 37.91 Å² 1 41.43 m³·mol^-1 15.24 Å³ 2 1 Yes No Yes No DB06884 284.4 3 2 7 4 2 3.2 5 0.0169 mg/mL 3.42 -4.2 8.4 3.51 0 3 3 61.36 Å² 5 94.73 m³·mol^-1 32.42 Å³ 2 1 Yes Yes No No DB07921 246.2 1 4 4 6 1 0.3 4 0.31 mg/mL -0.081 -2.9 9.73 0 4 1 92.67 Å² 3 51.08 m³·mol^-1 20.3 Å³ 1 1 Yes Yes No No DB08032 362.5 1 2 7 4 3 4.7 5 0.0496 mg/mL 5.17 -3.9 7.9 -0.44 0 2 1 49.41 Å² 5 100.54 m³·mol^-1 39.35 Å³ 3 1 No Yes No No DB01890 862.1 14 15 37 18 4 -2.1 22 -4.8 11.7 -3.5 0 15 14 321.27 Å² 22 216.58 m³·mol^-1 93.36 Å³ 4 0 No No No Yes DB07381 166.2 2 3 4 3 1 1.0 2 19.7 mg/mL 1.33 -0.93 3.81 -4.2 -1 3 2 57.53 Å² 2 43.42 m³·mol^-1 16.54 Å³ 1 1 Yes Yes No No DB07485 268.4 2 2 4 2 3 5.4 2 0.0141 mg/mL 4.91 -4.3 9.76 -5.5 0 2 2 40.46 Å² 2 91.28 m³·mol^-1 30.36 Å³ 3 1 Yes Yes No No DB04756 330.1 3 3 7 6 2 4.3 5 0.0205 mg/mL 5.35 -4.2 3.87 -2.2 -1 6 3 88.02 Å² 5 76.09 m³·mol^-1 29.52 Å³ 2 1 No Yes No No DB08599 259.3 2 4 6 6 1 0.8 5 2.67 mg/mL 0.69 -2 2.67 -4.8 -1 5 2 92.7 Å² 4 60.15 m³·mol^-1 24.37 Å³ 1 1 Yes Yes No No DB07431 277.3 3 1 2 5 3 1.4 2 0.051 mg/mL 1.11 -3.7 15.86 8.8 1 4 3 76.38 Å² 2 75.47 m³·mol^-1 28.67 Å³ 3 1 Yes Yes No No DB03397 607.4 8 12 18 20 3 -4.3 10 11.4 mg/mL -5.3 -1.7 1.74 -3.5 -2 14 9 300.41 Å² 10 117.56 m³·mol^-1 50.35 Å³ 3 0 No No No Yes DB07388 263.3 1 2 5 5 2 2.3 4 0.222 mg/mL 1.57 -3.1 7.39 1 3 1 54.46 Å² 4 75.54 m³·mol^-1 29.2 Å³ 2 1 Yes Yes No No DB03255 94.1 1 1 1 1 1 1.5 0 46.6 mg/mL 1.67 -0.31 10.02 -5.5 0 1 1 20.23 Å² 0 28.04 m³·mol^-1 9.81 Å³ 1 1 Yes No Yes No DB07423 441.4 3 5 9 9 2 2.2 7 0.00109 mg/mL 2.74 -5.6 11.59 -4 0 6 3 130.8 Å² 8 104.79 m³·mol^-1 39.81 Å³ 2 1 Yes Yes No No DB02046 447.4 4 5 13 9 3 2.0 9 0.0688 mg/mL 1.64 -3.8 1.49 -3.4 -1 5 5 144.66 Å² 9 114.37 m³·mol^-1 43.97 Å³ 3 1 Yes Yes No Yes DB03596 371.5 2 3 7 6 3 2.5 6 0.00324 mg/mL 2.58 -5.1 9.95 -0.78 0 3 3 105.05 Å² 6 101.72 m³·mol^-1 39.31 Å³ 3 1 Yes Yes No Yes DB15498 446.5 2 5 8 9 4 4.2 8 0.0112 mg/mL 3.52 -4.6 11.82 4.51 0 8 2 102.67 Å² 8 142.7 m³·mol^-1 50.91 Å³ 4 1 Yes No No Yes DB08861 645.8 7 7 10 12 3 -0.6 7 0.00632 mg/mL -1 -5 3.39 7.73 0 8 7 199.95 Å² 7 168.07 m³·mol^-1 65.64 Å³ 3 0 No No No Yes DB08346 338.8 2 4 2 5 2 3.9 0 0.144 mg/mL 4.48 -3.4 7.03 -4.3 0 4 2 83.83 Å² 0 88.73 m³·mol^-1 33.22 Å³ 2 1 Yes Yes No No DB06866 396.5 3 3 11 6 3 2.7 9 0.0106 mg/mL 1.19 -4.6 4.5 12.87 0 6 4 116.63 Å² 9 122.01 m³·mol^-1 44.84 Å³ 3 1 Yes Yes No Yes DB14037 504.7 5 6 7 6 5 4.3 2 0.0356 mg/mL 2.92 -4.2 4.64 -2.8 -1 6 5 118.22 Å² 2 138.43 m³·mol^-1 57.47 Å³ 5 1 No No No No DB13319 267.2 0 5 5 8 1 0.7 3 0.344 mg/mL 1.15 -2.9 18.17 1.38 0 5 0 104.33 Å² 6 65.03 m³·mol^-1 25.72 Å³ 1 1 Yes Yes No No DB02951 104.1 2 4 4 4 0 -0.9 1 209.0 mg/mL -0.75 0.3 2.57 -3.4 -1 4 2 74.6 Å² 2 19.69 m³·mol^-1 8.17 Å³ 0 1 Yes No No No DB07604 336.4 1 3 2 5 5 3.1 0 0.169 mg/mL 3.08 -3.3 3.56 2 -2 4 2 73.4 Å² 1 104 m³·mol^-1 36.18 Å³ 5 1 Yes Yes No No DB13640 512.7 1 4 4 5 5 7.0 3 0.000555 mg/mL 6.47 -6 4.44 -5.1 -1 4 1 80.67 Å² 3 143.42 m³·mol^-1 59.68 Å³ 5 0 No No No No DB07923 292.4 4 4 13 6 1 1.3 9 16.0 mg/mL 0.81 -1.3 12.21 -3 0 6 4 99.38 Å² 9 72.95 m³·mol^-1 32.57 Å³ 1 1 Yes Yes No No DB13848 215.2 4 4 6 5 1 -2.0 3 2.39 mg/mL -1.6 -2 1.32 9.4 0 5 4 103.78 Å² 3 49.29 m³·mol^-1 19.09 Å³ 1 1 Yes No No No DB13678 321.5 0 1 6 3 3 5.6 6 0.00172 mg/mL 5.06 -5.3 8.18 1 2 0 29.54 Å² 6 94.43 m³·mol^-1 39.19 Å³ 3 1 No Yes Yes Yes DB04401 102.2 0 1 2 2 0 -0.1 2 0.932 mg/mL -4.7 -2.2 -8.2 1 1 0 17.07 Å² 2 41.06 m³·mol^-1 11.64 Å³ 0 1 Yes No Yes No DB04072 206.2 4 7 9 7 0 -1.6 5 149.0 mg/mL -1 -0.14 3.17 -4.1 -3 7 4 132.13 Å² 5 40.43 m³·mol^-1 17.26 Å³ 0 1 Yes No No No DB03591 613.6 4 6 14 9 4 3.1 10 0.000292 mg/mL 3.28 -6.3 0.49 -1.9 -2 6 4 136.04 Å² 10 157.34 m³·mol^-1 59.92 Å³ 4 1 No No No Yes DB03068 228.2 3 5 5 7 2 -0.7 2 58.2 mg/mL -2.2 -0.59 12.55 -3 0 6 3 102.59 Å² 2 51.68 m³·mol^-1 20.83 Å³ 2 1 Yes No No No DB07025 386.5 1 1 4 5 5 4.3 4 0.00709 mg/mL 2.77 -4.7 11.76 10.27 2 3 3 74.15 Å² 4 119.44 m³·mol^-1 45.42 Å³ 5 1 Yes Yes No No DB06837 370.4 5 5 11 7 3 0.8 6 0.162 mg/mL 1.22 -3.4 8.79 -0.99 0 5 5 118.89 Å² 6 98.65 m³·mol^-1 38.08 Å³ 3 1 Yes Yes No Yes DB07292 192.2 2 2 2 3 2 1.9 1 1.36 mg/mL 2.22 -2.2 9.46 4.08 0 3 2 59.14 Å² 1 52.19 m³·mol^-1 19.65 Å³ 2 1 Yes Yes No No DB03270 193.2 1 2 1 3 1 0.6 1 1.62 mg/mL 0.86 -2.1 7.36 0 2 1 60.16 Å² 1 38.65 m³·mol^-1 14.84 Å³ 1 1 Yes No No No DB13606 321.5 1 1 4 2 4 5.1 3 0.00743 mg/mL 4.08 -4.6 9.96 10.86 1 2 1 23.47 Å² 3 100.05 m³·mol^-1 37.92 Å³ 4 1 Yes Yes Yes No DB08632 210.1 3 6 6 6 1 0.5 3 0.837 mg/mL 0.95 -2.4 3.14 -3 6 3 111.9 Å² 3 47.83 m³·mol^-1 18.34 Å³ 1 1 Yes Yes No No DB14066 622.7 0 0 4 8 7 0.7 4 0.00296 mg/mL 6.48 -5.3 8.28 2 6 0 61.86 Å² 4 180.11 m³·mol^-1 68.3 Å³ 7 0 No No No No DB13310 457.6 0 0 7 4 5 6.2 7 0.000102 mg/mL 6.03 -6.6 9 1 4 0 30.93 Å² 7 137.19 m³·mol^-1 53.38 Å³ 5 1 No No Yes Yes DB02153 153.2 3 4 3 5 0 -4.1 3 30.2 mg/mL -3 -0.7 -0.78 9.09 -1 5 3 100.62 Å² 3 28.99 m³·mol^-1 12.95 Å³ 0 1 Yes No No No DB02865 259.2 6 6 8 9 1 -6.7 3 38.6 mg/mL -4.2 -0.83 0.93 8.53 -1 8 6 162.7 Å² 3 48.45 m³·mol^-1 21.32 Å³ 1 1 No No No No DB03553 132.1 2 4 6 4 0 -0.4 4 56.0 mg/mL 0.046 -0.37 3.76 -2 4 2 74.6 Å² 4 28.14 m³·mol^-1 12.17 Å³ 0 1 Yes No No No DB03460 600.9 2 2 12 4 4 9.7 2 0.000568 mg/mL 7.26 -6 14.84 -2.7 0 4 2 62.22 Å² 10 192.33 m³·mol^-1 74.48 Å³ 4 0 No No No Yes DB14156 152.2 0 1 0 1 2 2.1 0 0.88 mg/mL 2.55 -2.2 -7.5 0 1 0 17.07 Å² 0 44.49 m³·mol^-1 17.74 Å³ 2 1 Yes No Yes No DB13760 434.5 2 2 11 9 3 2.9 9 0.0439 mg/mL 2.34 -4 7.8 1 7 2 102.04 Å² 12 124.53 m³·mol^-1 46.92 Å³ 3 1 Yes Yes No Yes DB02304 334.4 2 4 14 4 1 3.2 11 0.0299 mg/mL 4.18 -4 4.25 -1.6 -1 4 2 74.6 Å² 12 98.61 m³·mol^-1 39.32 Å³ 1 1 Yes Yes No No DB13331 167.2 1 2 2 3 1 1.0 2 5.45 mg/mL 1.56 -1.5 13.04 -5.3 0 2 1 46.17 Å² 2 45.9 m³·mol^-1 17.38 Å³ 1 1 Yes Yes No No DB00453 508.9 7 9 10 11 4 0.5 2 1.77 mg/mL -3.3 -2.5 2.95 9.04 -1 10 7 187.86 Å² 3 124.99 m³·mol^-1 48.79 Å³ 4 0 No No No No DB02380 252.2 2 5 4 8 3 0.1 2 10.1 mg/mL -0.66 -1.4 11.68 0.68 0 7 3 113.52 Å² 2 58.97 m³·mol^-1 23.69 Å³ 3 1 Yes No No No DB03019 246.1 1 2 1 3 2 3.1 1 0.0358 mg/mL 3.25 -3.8 16.46 3.45 0 3 1 51.8 Å² 1 57.17 m³·mol^-1 22.3 Å³ 2 1 Yes No No No DB08253 214.3 2 1 3 3 2 1.4 3 0.126 mg/mL 1.26 -3.2 16.45 7.99 1 2 2 69.11 Å² 3 63.39 m³·mol^-1 23.02 Å³ 2 1 Yes Yes No No DB08368 290.3 4 8 14 8 0 -0.0 10 2.89 mg/mL 0.81 -2 3.33 -4 8 4 149.2 Å² 10 63.6 m³·mol^-1 27.23 Å³ 0 1 Yes Yes No No DB15585 445.6 0 1 2 3 6 4.5 2 0.00101 mg/mL 5.4 -5.6 18.37 4.89 0 3 0 29.54 Å² 2 136.34 m³·mol^-1 52.91 Å³ 6 1 No No Yes No DB07970 414.4 3 3 6 6 3 3.3 6 0.00228 mg/mL 3.53 -5.3 11.55 3.87 0 4 3 97.11 Å² 6 108.01 m³·mol^-1 38.81 Å³ 3 1 Yes Yes No Yes DB13717 350.5 0 1 7 3 3 5.8 7 0.00201 mg/mL 5.57 -5.2 -7.1 0 1 0 35.53 Å² 7 103.84 m³·mol^-1 39.83 Å³ 3 1 No Yes Yes Yes DB08375 397.4 3 5 9 10 2 0.5 5 0.0892 mg/mL 0.31 -3.6 2.64 3.58 -1 9 3 156.33 Å² 7 94.64 m³·mol^-1 37.57 Å³ 2 1 Yes Yes No No DB03566 145.2 3 0 7 3 0 -1.0 7 32.7 mg/mL -1.1 -0.65 10.9 3 3 3 64.07 Å² 7 44.97 m³·mol^-1 18.8 Å³ 0 1 Yes No No No DB07848 454.9 1 4 6 9 4 1.2 5 0.277 mg/mL 0.28 -3.2 9.62 -3.1 0 5 2 111.81 Å² 4 109.87 m³·mol^-1 44.87 Å³ 4 1 Yes Yes No No DB02809 496.3 2 5 10 10 2 4.9 12 0.00803 mg/mL 0.82 -4.8 3.05 7.16 -1 9 3 177.79 Å² 12 140.09 m³·mol^-1 45.66 Å³ 2 1 Yes No No No DB08724 328.4 0 1 8 5 3 3.7 8 0.0219 mg/mL 3.67 -4.2 3.73 0 3 0 56.85 Å² 8 93.45 m³·mol^-1 38.35 Å³ 3 1 Yes Yes No Yes DB08556 435.5 2 5 7 6 3 4.6 6 0.0093 mg/mL 4.17 -4.7 3.8 -7.8 -1 5 2 100.54 Å² 5 109.12 m³·mol^-1 43.69 Å³ 3 1 Yes Yes No No DB13364 320.4 0 2 4 4 3 4.4 4 0.106 mg/mL 4.02 -3.5 5.17 -1 2 0 40.62 Å² 4 94.16 m³·mol^-1 35.13 Å³ 3 1 Yes Yes No No DB03505 176.2 2 2 0 5 2 1.2 0 14.5 mg/mL 0.74 -1.1 13.35 2.86 0 5 3 98.05 Å² 0 50.44 m³·mol^-1 17.26 Å³ 2 1 Yes Yes No No DB04595 680.8 5 7 22 14 3 3.3 17 0.0393 mg/mL 2.34 -4.2 11.71 -0.54 0 7 5 197.83 Å² 18 181.45 m³·mol^-1 72.02 Å³ 3 0 No No No Yes DB03899 311.4 1 3 6 6 3 2.8 6 0.0706 mg/mL 2.82 -3.6 18.6 5.07 0 5 1 78.85 Å² 6 91 m³·mol^-1 34.56 Å³ 3 1 Yes Yes No Yes DB03130 488.5 6 9 19 14 1 -3.3 14 0.286 mg/mL -2.7 -3.2 1.76 9.31 -1 11 6 231.42 Å² 15 112.39 m³·mol^-1 46.28 Å³ 1 0 No No No No DB04160 178.0 4 6 6 7 0 -3.1 2 -1.4 1.7 -3 6 4 124.29 Å² 2 25.52 m³·mol^-1 10.28 Å³ 0 1 Yes No No No DB13630 284.4 0 0 7 2 2 3.6 7 1.91e-05 mg/mL -0.22 -7.2 -4.2 1 1 0 9.23 Å² 7 100.6 m³·mol^-1 34.03 Å³ 2 1 Yes Yes Yes No DB03694 152.2 1 0 2 2 1 1.5 1 0.904 mg/mL 1.77 -2.2 13.9 0 0 2 38.05 Å² 1 47.59 m³·mol^-1 16.03 Å³ 1 1 Yes No Yes No DB02583 340.4 2 3 5 8 3 1.6 5 0.353 mg/mL 1.66 -3 16.08 4.3 0 8 2 112.41 Å² 5 99.84 m³·mol^-1 36.41 Å³ 3 1 Yes Yes No No DB03325 509.5 6 9 12 15 4 -2.1 8 -2.5 2.72 6.4 -1 13 6 238.03 Å² 7 118.74 m³·mol^-1 49.78 Å³ 4 0 No No No Yes DB03010 507.7 2 5 4 7 3 4.2 2 0.00342 mg/mL 4.12 -5.2 14.09 2.73 0 6 2 109.25 Å² 2 134.76 m³·mol^-1 56.11 Å³ 3 1 No No No No DB04694 286.2 7 8 11 9 1 -3.4 4 207.0 mg/mL -3.3 -0.14 3 -3 -1 9 7 167.91 Å² 4 52.5 m³·mol^-1 23.36 Å³ 1 1 No No No No DB14494 60.0 0 3 0 3 0 1.4 0 109.0 mg/mL 0.25 -0.36 6.05 -1 3 0 63.19 Å² 0 31.17 m³·mol^-1 3.52 Å³ 0 1 No No No No DB07090 334.8 1 2 4 4 3 3.0 3 0.0406 mg/mL 3.37 -3.9 13.81 -0.59 0 2 1 49.41 Å² 3 92.38 m³·mol^-1 36.26 Å³ 3 1 Yes Yes No No DB07718 180.2 2 4 5 4 1 0.9 2 1.49 mg/mL 1.6 -2.1 2.91 -6 -1 4 2 74.6 Å² 3 44.69 m³·mol^-1 16.75 Å³ 1 1 Yes Yes No No DB04158 764.3 10 16 20 27 5 -6.7 13 14.1 mg/mL -8.2 -1.7 -0.39 4.95 -4 21 10 406.53 Å² 13 160.57 m³·mol^-1 60.62 Å³ 5 0 No No No Yes DB03053 136.1 3 3 3 4 1 -4.3 1 54.5 mg/mL -2.3 -0.45 -0.29 10.06 -1 4 2 86.38 Å² 1 26.98 m³·mol^-1 10.87 Å³ 1 1 Yes No No No DB03399 56.1 0 0 1 1 0 0.2 1 1.08 mg/mL -1.6 -1.9 16.27 1 0 0 4.36 Å² 0 17.46 m³·mol^-1 6.57 Å³ 0 1 Yes No Yes No DB08170 408.4 3 5 8 9 3 1.2 5 0.602 mg/mL 1.05 -2.8 8.64 -4.6 0 7 3 125.4 Å² 4 100.26 m³·mol^-1 40.33 Å³ 3 1 Yes Yes No No DB14584 328.4 1 3 2 3 4 2.3 1 0.0241 mg/mL 3.2 -4.1 12.21 -4 0 3 1 54.37 Å² 1 93.8 m³·mol^-1 37.67 Å³ 4 1 Yes Yes No No DB07920 304.3 1 4 5 6 2 1.8 5 0.0121 mg/mL 1.42 -4.4 10.16 0 4 1 92.67 Å² 4 76 m³·mol^-1 29.67 Å³ 2 1 Yes Yes No No DB03006 217.1 3 3 3 4 1 -0.4 1 11.0 mg/mL -0.17 -1.3 3.95 2.73 -1 4 3 83.55 Å² 1 36.75 m³·mol^-1 16.29 Å³ 1 1 Yes No No No DB04640 288.3 2 6 4 6 2 0.6 2 0.341 mg/mL 1.32 -2.9 -2.8 -2 6 2 108.74 Å² 2 63.75 m³·mol^-1 26.03 Å³ 2 1 Yes Yes No No DB07038 219.3 2 2 4 3 2 3.7 3 0.211 mg/mL 3.55 -3 2.17 5.02 -1 3 2 49.33 Å² 3 64.52 m³·mol^-1 24.18 Å³ 2 1 Yes Yes No No DB02852 311.3 4 6 10 7 1 -1.2 6 0.759 mg/mL -1.8 -2.6 1.68 11.59 -2 7 4 123.93 Å² 7 79.03 m³·mol^-1 31.25 Å³ 1 1 Yes No No No DB07905 378.4 3 5 4 8 3 1.4 1 1.86 mg/mL 1.63 -2.3 9.47 -3.3 0 7 3 125.82 Å² 1 94.98 m³·mol^-1 37.57 Å³ 3 1 Yes Yes No No DB07009 277.3 2 3 3 4 4 3.9 1 0.0821 mg/mL 3.73 -3.5 8.84 0.32 0 3 2 66.49 Å² 1 88.24 m³·mol^-1 29.31 Å³ 4 1 Yes Yes No No DB14187 172.3 1 2 7 2 0 1.6 6 0.639 mg/mL 1.64 -2.4 18.21 -1.3 0 2 1 37.3 Å² 6 50.28 m³·mol^-1 20.69 Å³ 0 1 Yes Yes Yes No DB08280 386.5 2 2 7 6 4 2.4 6 0.0117 mg/mL 2.41 -4.5 14.84 0.8 0 4 2 90.65 Å² 6 104.46 m³·mol^-1 42.32 Å³ 4 1 Yes Yes No Yes DB07108 216.2 1 2 3 2 2 3.1 2 0.0302 mg/mL 3.42 -3.9 4.08 -1 2 1 37.3 Å² 2 58.67 m³·mol^-1 21.43 Å³ 2 1 Yes Yes Yes No DB08537 380.2 1 3 4 5 4 4.1 4 0.00634 mg/mL 2.15 -4.8 5.81 0 4 1 55.11 Å² 4 99.95 m³·mol^-1 36.56 Å³ 4 1 Yes Yes No No DB07745 329.2 3 4 9 7 1 0.6 7 0.152 mg/mL 1.67 -3.3 1.54 -0.85 -2 5 3 105.09 Å² 7 60.27 m³·mol^-1 25.88 Å³ 1 1 Yes Yes No No DB04418 463.3 7 12 15 16 3 -3.2 9 2.38 mg/mL -5.3 -2.3 1.22 4.58 -4 14 7 246.68 Å² 9 96.18 m³·mol^-1 39.42 Å³ 3 0 No No No Yes DB13947 624.9 2 3 13 6 6 8.6 11 0.000122 mg/mL 8.49 -6.7 11.09 2.14 0 4 2 87.99 Å² 11 182.37 m³·mol^-1 74.51 Å³ 6 0 No No No Yes DB13843 392.9 3 5 5 5 4 1.9 2 0.099 mg/mL 1.15 -3.6 12.58 -2.9 0 5 3 94.83 Å² 2 104.33 m³·mol^-1 40.42 Å³ 4 1 Yes Yes No No DB02033 479.6 2 4 7 6 5 4.2 6 0.00173 mg/mL 5.2 -5.4 6.89 -6.3 -1 4 2 92.7 Å² 5 132.4 m³·mol^-1 51.66 Å³ 5 1 No No No No DB04074 116.1 1 3 3 3 0 0.7 1 30.2 mg/mL 1.31 -0.59 3.37 -9.7 -1 3 1 54.37 Å² 2 27.19 m³·mol^-1 11.04 Å³ 0 1 Yes No No No DB04204 470.3 4 6 13 6 2 2.6 9 0.0769 mg/mL 3.97 -3.8 0.19 -3 6 4 115.06 Å² 9 103.04 m³·mol^-1 40.06 Å³ 2 1 Yes Yes No No DB08155 242.3 2 3 5 5 1 0.0 4 1.29 mg/mL -0.19 -2.3 10.22 -0.94 0 3 2 89.26 Å² 4 60.89 m³·mol^-1 24.64 Å³ 1 1 Yes Yes No No DB04284 143.2 0 2 0 3 1 1.2 1 0.666 mg/mL -3.9 -2.5 2.26 0 2 0 40.13 Å² 1 60.11 m³·mol^-1 15.05 Å³ 1 1 Yes No No No DB04261 61.0 1 2 0 3 0 -2.0 0 379.0 mg/mL -0.56 0.79 3.92 -1 2 2 63.32 Å² 0 11.32 m³·mol^-1 4.68 Å³ 0 1 Yes No No No DB04196 312.3 3 6 5 9 3 1.2 4 0.0942 mg/mL -0.022 -3.5 4.72 1.72 -1 8 4 142.59 Å² 4 83.36 m³·mol^-1 30.63 Å³ 3 1 Yes Yes No No DB07164 252.3 1 4 3 6 4 1.4 3 0.0402 mg/mL 1.45 -3.8 15.1 3.06 0 5 1 68 Å² 3 83.69 m³·mol^-1 26.07 Å³ 4 1 Yes Yes No No DB06857 429.6 3 2 5 5 2 3.5 2 0.0063 mg/mL 3.49 -4.8 7.21 10.23 1 4 4 99.2 Å² 3 108.45 m³·mol^-1 36.66 Å³ 2 1 Yes Yes No No DB07457 384.4 2 2 5 6 5 2.1 5 0.00842 mg/mL 1.47 -4.7 9.61 10.41 1 3 3 92.91 Å² 5 112.14 m³·mol^-1 41.77 Å³ 5 1 Yes Yes No No DB13296 312.4 2 0 8 6 2 1.8 6 0.0586 mg/mL 1.36 -3.7 12.13 2 6 4 118.2 Å² 8 111.28 m³·mol^-1 34.62 Å³ 2 1 Yes Yes No No DB07322 331.4 2 4 5 5 3 3.9 4 0.0282 mg/mL 3.57 -4.1 4.07 -1 4 2 83.47 Å² 3 87.63 m³·mol^-1 34.35 Å³ 3 1 Yes Yes No No DB01352 210.2 2 3 3 5 1 1.1 3 5.17 mg/mL 1.14 -1.6 8.48 0 3 2 75.27 Å² 3 53.45 m³·mol^-1 20.5 Å³ 1 1 Yes Yes No No DB04394 285.3 1 5 2 8 2 -0.2 2 0.634 mg/mL -0.15 -2.6 9.78 -3.9 0 5 1 126.29 Å² 3 66.41 m³·mol^-1 25.88 Å³ 2 1 Yes Yes No No DB02287 253.3 2 2 3 5 3 1.7 1 0.0814 mg/mL 1.45 -3.6 9.09 11.55 1 3 4 100.52 Å² 2 94.52 m³·mol^-1 27.56 Å³ 3 1 Yes Yes No No DB13625 267.3 5 3 8 6 1 -0.1 5 0.858 mg/mL -0.45 -2.5 8.53 9.78 1 4 5 107.61 Å² 5 74.59 m³·mol^-1 28.95 Å³ 1 1 Yes No No No DB04695 398.4 3 5 14 6 0 2.9 11 0.138 mg/mL 4.11 -3.5 2.03 -2 5 3 104.06 Å² 11 103.23 m³·mol^-1 40.62 Å³ 0 1 Yes Yes No No DB13786 155.1 0 4 0 6 1 2.2 0 0.0526 mg/mL -1.2 -3.8 2.83 -6 -1 4 2 98.33 Å² 2 44.11 m³·mol^-1 12.01 Å³ 2 1 Yes No No No DB03640 149.1 4 5 6 6 0 -4.4 3 111.0 mg/mL -4.4 -0.13 2.57 9.08 -1 6 4 120.85 Å² 3 27.87 m³·mol^-1 12.17 Å³ 0 1 Yes No No No DB08663 310.3 1 2 5 4 3 3.5 4 0.0296 mg/mL 3.58 -4 6.54 -4.8 -1 3 1 55.76 Å² 4 88.11 m³·mol^-1 33.2 Å³ 3 1 Yes Yes No No DB02148 193.2 1 1 5 3 1 0.4 5 1.65 mg/mL 1.07 -2.1 16.32 7.44 1 3 1 52.32 Å² 5 54.96 m³·mol^-1 21.45 Å³ 1 1 Yes Yes No No DB02657 259.2 6 6 8 9 1 -6.7 3 34.8 mg/mL -4.2 -0.87 1.22 8.23 -1 8 6 162.7 Å² 3 48.45 m³·mol^-1 20.95 Å³ 1 1 No No No No DB07570 446.5 1 3 7 6 5 4.9 5 0.00133 mg/mL 4.54 -5.5 3.9 -4 -1 4 1 71.77 Å² 5 127.28 m³·mol^-1 49.78 Å³ 5 1 Yes Yes No No DB03931 788.4 9 16 19 28 6 -5.7 12 4.77 mg/mL -4.4 -2.2 0.9 -2.7 -1 22 11 418.8 Å² 12 157.22 m³·mol^-1 65.04 Å³ 6 0 No No No Yes DB08756 247.3 2 2 4 4 2 0.9 3 0.552 mg/mL 1.34 -2.6 13.44 10.45 1 3 2 68.01 Å² 3 72.44 m³·mol^-1 27.82 Å³ 2 1 Yes Yes No No DB13674 253.3 1 3 3 4 3 3.8 2 0.197 mg/mL 2.6 -3.1 3.68 -3.2 -1 4 1 57.61 Å² 2 70.04 m³·mol^-1 25.57 Å³ 3 1 Yes Yes No No DB08156 229.3 2 4 5 5 1 0.2 4 2.46 mg/mL 0.66 -2 3.43 -1 4 2 97.46 Å² 4 54.12 m³·mol^-1 22 Å³ 1 1 Yes Yes No No DB01637 298.5 1 1 15 1 0 8.4 14 2.31e-05 mg/mL 7.29 -7.1 17.11 -1.9 0 1 1 20.23 Å² 14 95.54 m³·mol^-1 41.01 Å³ 0 0 No No No No DB12792 343.2 1 2 4 3 3 4.9 3 0.000747 mg/mL 4.92 -5.7 10.7 -0.11 0 2 1 41.99 Å² 3 95.24 m³·mol^-1 33.9 Å³ 3 1 Yes Yes No No DB02491 452.0 2 2 7 6 4 3.7 7 0.00603 mg/mL 4.64 -4.9 13.61 9.88 2 6 2 76.3 Å² 7 130.63 m³·mol^-1 50.03 Å³ 4 1 Yes No No Yes DB07978 461.3 2 3 7 5 3 4.8 4 0.0143 mg/mL 5.45 -4.5 2.56 -1.6 -1 4 2 75.63 Å² 6 94.59 m³·mol^-1 36.66 Å³ 3 1 No Yes No Yes DB03038 451.4 3 8 11 13 4 2.0 9 0.0685 mg/mL 1.54 -3.8 3.26 2.41 -2 10 6 204.13 Å² 9 119.44 m³·mol^-1 44.05 Å³ 4 0 No Yes No Yes DB06940 382.4 3 4 8 9 3 1.9 6 0.02 mg/mL 2.52 -4.3 12.86 2.69 0 6 3 109.65 Å² 6 117.73 m³·mol^-1 41.2 Å³ 3 1 Yes Yes No Yes DB02516 910.7 10 16 33 26 3 -6.2 24 3.51 mg/mL -9.6 -2.4 0.83 4.89 -3 18 9 386.69 Å² 24 211.09 m³·mol^-1 82.69 Å³ 3 0 No No No Yes DB01918 200.7 0 2 1 2 0 1.7 2 116.0 mg/mL -0.29 -0.28 3.8 -1 2 0 40.13 Å² 2 28.17 m³·mol^-1 9.16 Å³ 0 1 Yes No No No DB02328 424.2 6 10 15 12 1 -3.1 7 1.52 mg/mL -3.3 -2.4 1.6 5.57 -4 11 6 207.07 Å² 9 92.8 m³·mol^-1 35.81 Å³ 1 0 No No No No DB07669 186.2 0 2 0 2 2 2.2 0 0.312 mg/mL 2.29 -2.8 -7.2 0 2 0 34.14 Å² 0 54.9 m³·mol^-1 19.68 Å³ 2 1 Yes Yes Yes No DB03368 310.3 2 3 3 6 3 2.4 3 0.0139 mg/mL 2.46 -4.4 8.14 -8.7 0 3 2 84.5 Å² 3 81.39 m³·mol^-1 30.41 Å³ 3 1 Yes Yes No No DB09003 481.1 1 1 6 5 5 5.0 6 0.0055 mg/mL 2.82 -4.9 3.06 9.47 1 5 2 53.8 Å² 6 151.89 m³·mol^-1 55.32 Å³ 5 1 Yes No No Yes DB07179 410.3 1 3 4 6 4 2.7 4 0.00318 mg/mL 2.78 -5.1 1.91 0 4 1 67.68 Å² 4 116.79 m³·mol^-1 39.5 Å³ 4 1 Yes Yes No No DB03257 301.3 2 4 9 7 1 0.8 7 9.29 mg/mL 0.5 -1.5 3.89 -0.27 -1 5 2 101.93 Å² 7 72.39 m³·mol^-1 30.73 Å³ 1 1 Yes Yes No No DB02669 412.5 2 4 11 6 3 3.0 7 0.0105 mg/mL 2.64 -4.6 3.83 -4 -1 4 3 86.71 Å² 7 111.66 m³·mol^-1 43.13 Å³ 3 1 Yes Yes No Yes DB08573 317.8 2 4 5 5 2 2.6 4 0.0199 mg/mL 2.64 -4.2 3.06 -1 4 2 83.47 Å² 3 71.84 m³·mol^-1 28.3 Å³ 2 1 Yes Yes No No DB03882 292.5 2 2 2 2 4 4.1 0 0.0193 mg/mL 3.2 -4.2 18.3 -0.76 0 2 2 40.46 Å² 0 84.63 m³·mol^-1 35.56 Å³ 4 1 Yes Yes No No DB13467 985.1 8 10 20 20 9 0.6 12 0.3 mg/mL 1.04 -3.5 7.15 -3 0 18 8 288.28 Å² 12 234.8 m³·mol^-1 103.8 Å³ 9 0 No No No Yes DB03434 209.3 1 3 5 5 1 -3.1 4 37.2 mg/mL -2.4 -0.75 -0.96 6.88 -1 5 1 66.84 Å² 4 48.61 m³·mol^-1 20.79 Å³ 1 1 Yes No No No DB13451 447.3 2 3 7 4 4 5.0 5 0.000581 mg/mL 5.37 -5.9 4.83 -3.1 -1 3 2 66.76 Å² 5 113.59 m³·mol^-1 44.2 Å³ 4 1 No Yes No No DB13729 398.4 2 3 10 9 2 1.1 10 0.0626 mg/mL 1.51 -3.8 19.54 8.54 1 6 3 134.81 Å² 9 117.77 m³·mol^-1 41.92 Å³ 2 1 Yes Yes No No DB07750 448.3 3 3 10 7 3 4.6 9 0.02 mg/mL 4.64 -4.4 13.76 8.7 1 7 3 82.54 Å² 9 120.01 m³·mol^-1 47.26 Å³ 3 1 Yes Yes No Yes DB08404 440.5 4 6 20 9 0 0.3 16 0.0686 mg/mL -0.16 -3.8 2.18 -1.5 -1 6 4 142.03 Å² 16 107.4 m³·mol^-1 45.78 Å³ 0 1 Yes Yes No No DB01451 286.4 0 2 0 2 4 3.6 0 0.0051 mg/mL 3.97 -4.8 -4.9 0 2 0 34.14 Å² 0 83.87 m³·mol^-1 33.2 Å³ 4 1 Yes Yes Yes No DB04622 153.2 1 2 4 4 1 -0.3 3 2.84 mg/mL -1.2 -1.7 12.94 6.75 0 2 2 57.78 Å² 3 41.67 m³·mol^-1 16.24 Å³ 1 1 Yes No No No DB02805 324.2 4 7 8 11 2 -1.6 4 12.9 mg/mL -2.5 -1.4 0.87 -3 -2 8 5 165.86 Å² 4 63.44 m³·mol^-1 26.47 Å³ 2 1 Yes No No No DB08173 401.9 2 3 8 6 3 4.4 6 0.00177 mg/mL 2.53 -5.4 13.59 -0.77 0 3 2 78.51 Å² 6 105.61 m³·mol^-1 41.57 Å³ 3 1 Yes Yes No Yes DB13584 423.6 0 0 18 6 1 4.1 18 0.134 mg/mL 3.7 -3.5 9.71 3 6 0 37.41 Å² 18 128 m³·mol^-1 51.53 Å³ 1 1 Yes No No No DB02183 732.9 6 10 11 15 3 -4.4 6 10.4 mg/mL -5.5 -1.8 2.2 4.93 -2 12 6 232.6 Å² 6 73.91 m³·mol^-1 36.22 Å³ 3 0 No No No Yes DB01640 513.4 2 2 5 5 4 4.3 4 0.00239 mg/mL 4.57 -5.3 11.79 3.09 0 4 2 70.56 Å² 5 129.94 m³·mol^-1 48.74 Å³ 4 1 No No No No DB07651 483.4 5 6 14 9 2 0.5 10 0.00364 mg/mL 0.63 -5.1 0.5 -1.4 -1 6 5 158.82 Å² 10 115.02 m³·mol^-1 44.53 Å³ 2 1 Yes No No No DB08666 268.2 1 0 2 6 2 3.4 3 0.0116 mg/mL 2.44 -4.4 6.81 2.73 -1 6 3 96.81 Å² 3 83.28 m³·mol^-1 22.11 Å³ 2 1 Yes Yes No No DB01498 311.5 1 1 8 2 2 4.7 7 0.0128 mg/mL 4.44 -4.4 14.52 9.57 1 2 1 23.47 Å² 7 108.71 m³·mol^-1 36.88 Å³ 2 1 Yes Yes Yes No DB13329 198.3 0 0 1 0 2 4.7 1 0.14 mg/mL 5.23 -3.2 0 0 0 0 Å² 1 66.78 m³·mol^-1 25.03 Å³ 2 1 No Yes Yes No DB04515 178.2 3 3 4 5 1 -1.5 1 723.0 mg/mL -1.2 0.61 11.33 -3.6 0 5 3 79.15 Å² 1 39.13 m³·mol^-1 17.34 Å³ 1 1 Yes No No No DB03338 278.3 4 4 12 6 1 0.8 8 32.1 mg/mL 0.37 -0.94 12.21 -3 0 6 4 99.38 Å² 8 68.35 m³·mol^-1 31 Å³ 1 1 Yes Yes No No DB02983 357.8 1 3 2 3 1 0.5 1 9.7 mg/mL -0.3 -1.6 -2.5 -1 3 1 54.37 Å² 1 36.1 m³·mol^-1 16.18 Å³ 1 1 Yes No No No DB07906 208.2 2 3 2 5 2 0.5 1 1.97 mg/mL 0.88 -2 15.11 8.38 1 4 2 78.08 Å² 2 55.9 m³·mol^-1 20.68 Å³ 2 1 Yes Yes No No DB07409 434.3 5 7 11 7 3 1.1 6 0.104 mg/mL 2.75 -3.6 0.69 -5.2 -2 7 5 135.29 Å² 6 109.55 m³·mol^-1 41.53 Å³ 3 1 Yes Yes No Yes DB02789 316.5 1 2 2 2 4 4.0 1 0.0136 mg/mL 3.58 -4.4 18.2 -1.4 0 2 1 37.3 Å² 1 93.76 m³·mol^-1 38.09 Å³ 4 1 Yes Yes Yes No DB04004 293.4 2 2 5 6 2 1.7 5 0.475 mg/mL 0.3 -2.8 11.4 8.96 1 5 3 96.74 Å² 5 86.61 m³·mol^-1 32.13 Å³ 2 1 Yes Yes No No DB02308 160.0 1 0 5 4 1 -0.2 5 9.14 mg/mL 1.21 -1.3 10.2 1 3 1 55.33 Å² 5 47.92 m³·mol^-1 18.53 Å³ 1 1 Yes No No No DB03421 266.3 0 2 3 4 3 5.4 3 0.0337 mg/mL 2.35 -3.9 13.78 -4.5 0 2 1 49.41 Å² 3 76.88 m³·mol^-1 28.22 Å³ 3 1 Yes Yes No No DB03232 639.0 1 1 24 1 1 16.4 23 0.000226 mg/mL 15.02 -6.4 9.33 -6 0 1 1 20.23 Å² 23 218.9 m³·mol^-1 85.73 Å³ 1 0 No No No No DB07325 389.4 3 5 6 9 3 0.7 5 0.15 mg/mL 0.37 -3.4 9.69 4.02 0 7 3 136.3 Å² 5 101.7 m³·mol^-1 39.63 Å³ 3 1 Yes Yes No No DB04073 527.6 6 7 16 14 3 -1.5 11 3.81 mg/mL -2.4 -2.1 12.16 9.88 3 12 6 204.12 Å² 12 132.23 m³·mol^-1 54.85 Å³ 3 0 No No No Yes DB01774 589.3 9 13 17 20 4 -6.2 9 4.84 mg/mL -7.4 -2.1 1.73 5 -2 16 9 311.75 Å² 9 117.09 m³·mol^-1 48.69 Å³ 4 0 No No No Yes DB02226 661.9 2 3 12 8 8 9.5 12 0.000297 mg/mL 3.2 -6.4 8.89 2 6 3 111.55 Å² 12 217.12 m³·mol^-1 77.75 Å³ 8 0 No No No Yes DB03639 174.3 4 0 8 4 0 -0.7 8 24.1 mg/mL 0.04 -0.86 10.21 1 4 4 90.09 Å² 8 52.09 m³·mol^-1 22.13 Å³ 0 1 Yes Yes No No DB03772 248.3 3 3 10 5 1 1.2 7 39.0 mg/mL 0.61 -0.8 13.23 -3 0 5 3 79.15 Å² 7 62.65 m³·mol^-1 27.89 Å³ 1 1 Yes Yes No No DB03723 548.3 6 10 14 17 3 -2.5 8 11.6 mg/mL -2.7 -1.7 1.73 -3.2 -2 12 7 251.08 Å² 8 107.76 m³·mol^-1 46.02 Å³ 3 0 No No No Yes DB07536 437.5 4 4 11 8 3 1.3 8 0.0159 mg/mL 1.39 -4.4 8.71 6.85 0 6 4 111.13 Å² 8 115.61 m³·mol^-1 47.75 Å³ 3 1 Yes Yes No Yes DB08131 397.4 3 5 9 9 3 3.4 7 0.0321 mg/mL 1.43 -4.1 3.4 4.2 -1 6 5 149.67 Å² 7 108.09 m³·mol^-1 42.11 Å³ 3 1 Yes Yes No Yes DB07788 362.4 3 5 4 7 2 2.5 1 0.33 mg/mL 2.57 -3 9.59 -3.3 0 6 3 113.29 Å² 1 96.77 m³·mol^-1 36.66 Å³ 2 1 Yes Yes No No DB11309 98.1 2 4 1 4 0 -1.3 0 -0.84 -3 -2 4 2 74.6 Å² 0 13.77 m³·mol^-1 6.51 Å³ 0 1 Yes No No No DB14537 116.0 2 4 2 4 0 0.3 0 283.0 mg/mL -2.5 0.27 -2.3 -2 4 0 80.26 Å² 0 5.77 m³·mol^-1 6.04 Å³ 0 1 Yes No No No DB04552 282.2 2 3 4 4 2 3.6 4 0.0883 mg/mL 3.12 -3.5 1.88 5.51 -1 4 2 62.22 Å² 4 65.93 m³·mol^-1 24.21 Å³ 2 1 Yes Yes No No DB13833 304.4 1 2 6 4 3 2.2 5 0.00561 mg/mL -2.6 -4.8 15.15 -2.7 1 2 1 46.53 Å² 5 96.73 m³·mol^-1 33.83 Å³ 3 1 Yes No No No DB01763 759.5 9 13 20 23 5 -6.4 13 7.49 mg/mL -13 -2 0.66 6.14 -3 17 9 345.55 Å² 13 170.68 m³·mol^-1 64.75 Å³ 5 0 No No No Yes DB08348 295.3 1 2 4 5 3 3.3 3 0.0834 mg/mL 1.87 -3.6 11.07 7.16 1 3 2 61.44 Å² 3 88.96 m³·mol^-1 32.1 Å³ 3 1 Yes Yes No No DB04168 266.1 1 2 1 4 2 2.9 1 0.178 mg/mL 1 -3.2 12.13 2.83 0 4 2 67.48 Å² 1 61.24 m³·mol^-1 22.09 Å³ 2 1 Yes Yes No No DB11618 645.7 6 7 11 13 6 3.3 6 0.0583 mg/mL 2.66 -4 8.2 9.49 1 12 6 210.23 Å² 6 168.48 m³·mol^-1 65.84 Å³ 6 0 No No No Yes DB07218 263.7 1 3 1 5 3 3.9 0 1.48 mg/mL 0.75 -2.2 13.37 0.21 0 4 1 58.36 Å² 0 88.7 m³·mol^-1 25.9 Å³ 3 1 Yes Yes No No DB04689 521.6 1 3 13 6 5 7.6 12 4.69e-05 mg/mL 7.17 -7 3.96 -4.5 -1 5 1 77.76 Å² 12 151.28 m³·mol^-1 59.29 Å³ 5 0 No No No Yes DB02684 449.5 5 8 11 14 3 -3.4 7 2.52 mg/mL -3.8 -2.2 2.7 6.47 -1 12 6 217.8 Å² 6 99.87 m³·mol^-1 42.76 Å³ 3 0 No No No Yes DB02652 224.2 4 4 8 6 1 0.4 4 1.32 mg/mL 0.56 -2.2 3.8 -4.9 -1 4 4 98.66 Å² 4 55 m³·mol^-1 21.42 Å³ 1 1 Yes Yes No No DB01735 123.5 2 2 3 3 0 -2.7 2 16.6 mg/mL -2.5 -1 1.7 8.52 0 2 1 67.77 Å² 2 47.22 m³·mol^-1 10.49 Å³ 0 1 Yes No No No DB07343 373.2 2 4 4 7 3 4.3 5 0.0198 mg/mL 5.07 -4.3 11.9 3.22 0 6 2 109.74 Å² 4 97.12 m³·mol^-1 35.36 Å³ 3 1 No Yes No No DB04739 479.6 2 4 8 8 5 3.1 7 0.0209 mg/mL 3.86 -4.4 12.27 8.27 1 7 2 86.28 Å² 7 143.89 m³·mol^-1 53.64 Å³ 5 1 Yes No No Yes DB07240 267.3 1 2 5 4 3 3.1 4 0.0197 mg/mL 2.88 -4.1 4.23 3.34 -1 4 1 58.89 Å² 4 74.8 m³·mol^-1 28.73 Å³ 3 1 Yes Yes No No DB07652 324.2 3 4 7 6 2 -0.0 4 2.1 mg/mL 1.21 -2.2 1.24 -3.2 -2 5 3 96.22 Å² 4 68.46 m³·mol^-1 27.37 Å³ 2 1 Yes Yes No No DB13370 223.1 2 2 4 4 0 1.4 2 1.71 mg/mL 0.8 -2.1 10.95 -7.7 0 2 2 72.19 Å² 2 43.93 m³·mol^-1 17.9 Å³ 0 1 Yes Yes No No DB04289 393.5 0 1 3 4 6 4.2 2 0.00805 mg/mL 4.4 -4.7 15.91 7.1 1 2 1 39.34 Å² 2 120.04 m³·mol^-1 44.28 Å³ 6 1 Yes Yes Yes No DB07437 276.3 1 3 7 6 2 2.6 6 0.818 mg/mL 0.72 -2.5 9.95 -2.7 0 4 2 78.87 Å² 6 72.06 m³·mol^-1 28.25 Å³ 2 1 Yes Yes No No DB01947 202.1 2 4 5 5 1 -0.2 3 4.44 mg/mL 0.73 -1.7 1.75 -7.3 -2 4 2 83.83 Å² 3 45.5 m³·mol^-1 16.33 Å³ 1 1 Yes Yes No No DB04107 525.6 2 3 12 10 5 3.6 11 0.0289 mg/mL 3.24 -4.3 18.16 12.52 1 8 3 140.5 Å² 12 159.45 m³·mol^-1 58.66 Å³ 5 0 No No No Yes DB01950 308.3 2 4 6 8 2 1.9 4 0.0119 mg/mL 2.12 -4.4 7.52 -4.2 0 5 2 106.39 Å² 5 75.73 m³·mol^-1 29.9 Å³ 2 1 Yes Yes No No DB04174 775.4 10 16 25 26 3 -5.7 15 13.6 mg/mL -5.1 -1.8 0.8 -3.8 -5 19 11 393.47 Å² 15 145.47 m³·mol^-1 62.08 Å³ 3 0 No No No Yes DB01912 233.3 0 3 2 3 3 2.1 2 0.129 mg/mL 3.16 -3.3 3.26 0 3 0 38.67 Å² 2 68.37 m³·mol^-1 25.56 Å³ 3 1 Yes Yes Yes No DB02827 466.4 3 7 9 11 4 1.7 5 0.0226 mg/mL 2.29 -4.3 1.88 -0.33 -2 9 3 168.66 Å² 6 106.07 m³·mol^-1 43.09 Å³ 4 1 Yes Yes No Yes DB13875 214.3 0 0 1 3 3 2.0 1 0.0576 mg/mL 1.67 -3.6 14.95 6.46 0 2 1 37.38 Å² 1 64.15 m³·mol^-1 24.2 Å³ 3 1 Yes Yes Yes No DB09221 289.6 1 3 5 7 2 -1.2 4 41.1 mg/mL -2.8 -0.85 12.92 9.13 1 4 2 101.31 Å² 4 53.83 m³·mol^-1 23.29 Å³ 2 1 Yes No No No DB02097 243.2 4 5 5 8 2 -1.1 2 43.8 mg/mL -2.8 -0.74 12.55 -2.6 0 7 4 128.61 Å² 2 54.54 m³·mol^-1 22.4 Å³ 2 1 Yes No No No DB02362 137.1 2 2 2 3 1 0.7 1 4.41 mg/mL 0.8 -1.5 4.77 2.69 -1 3 2 63.32 Å² 1 38.01 m³·mol^-1 13.44 Å³ 1 1 Yes No No No DB02142 248.2 4 5 7 7 1 -3.9 4 6.61 mg/mL -2.2 -1.6 1.74 10.11 -1 6 4 125.9 Å² 4 56.64 m³·mol^-1 22.14 Å³ 1 1 Yes No No No DB08252 292.3 2 3 5 5 3 4.1 3 0.0125 mg/mL 4.72 -4.4 3.36 -0.18 -1 5 2 82.25 Å² 3 86.06 m³·mol^-1 30.21 Å³ 3 1 Yes Yes No No DB08171 218.4 1 2 12 2 0 3.7 10 0.0111 mg/mL 3.85 -4.3 4.95 -9.6 -1 2 2 37.3 Å² 10 62.04 m³·mol^-1 26.92 Å³ 0 1 Yes Yes Yes No DB14556 76.1 1 2 2 3 0 -0.3 1 366.0 mg/mL -0.3 0.68 7.69 -6 0 2 1 46.53 Å² 1 14.28 m³·mol^-1 6.17 Å³ 0 1 Yes No No No DB04649 440.5 7 5 12 14 2 -6.1 9 0.659 mg/mL -5.3 -2.8 3.33 12.25 1 11 8 233.35 Å² 8 119.33 m³·mol^-1 42.79 Å³ 2 0 No No No No DB07534 349.4 2 3 3 7 3 1.2 3 0.105 mg/mL 1.1 -3.5 9.97 1.47 0 4 3 126.25 Å² 3 98.26 m³·mol^-1 33.85 Å³ 3 1 Yes Yes No No DB08807 380.5 1 1 9 5 3 4.5 9 0.0016 mg/mL 4.67 -5.4 16.8 9.29 1 3 2 63.35 Å² 9 111.07 m³·mol^-1 43.08 Å³ 3 1 Yes Yes No Yes DB13918 341.2 0 1 6 4 2 5.0 6 0.00138 mg/mL 4.72 -5.4 -3.7 0 2 0 44.76 Å² 6 83.72 m³·mol^-1 32.78 Å³ 2 1 Yes Yes No No DB04202 268.3 1 2 3 4 3 2.0 2 0.0396 mg/mL 2.88 -3.8 8.96 -4.7 0 4 1 55.76 Å² 2 74.18 m³·mol^-1 27.89 Å³ 3 1 Yes Yes No No DB04353 685.8 5 6 23 12 3 3.3 20 0.00138 mg/mL 3.46 -5.7 12.13 -1.1 0 6 5 199.78 Å² 20 187.35 m³·mol^-1 71.98 Å³ 3 0 No No No Yes DB02767 244.4 2 3 14 3 0 4.6 12 0.0299 mg/mL 4.14 -3.9 4.67 -2.8 -1 3 2 57.53 Å² 12 69.4 m³·mol^-1 30.86 Å³ 0 1 Yes Yes No No DB04499 120.1 0 0 1 1 2 1.3 1 1.26 mg/mL 1.74 -2 -4.2 0 1 0 12.53 Å² 1 35.33 m³·mol^-1 12.94 Å³ 2 1 Yes No Yes No DB07755 448.3 3 3 10 7 3 4.6 9 0.02 mg/mL 3.83 -4.4 10.3 8.75 2 7 3 81.48 Å² 8 123.28 m³·mol^-1 47.28 Å³ 3 1 Yes Yes No Yes DB04448 144.1 1 1 2 1 1 1.2 1 2.54 mg/mL 1.49 -1.8 14.49 -3 0 1 1 20.23 Å² 1 33.31 m³·mol^-1 12.1 Å³ 1 1 Yes No Yes No DB09203 167.2 3 2 5 3 1 0.2 3 18.6 mg/mL -0.071 -0.95 9.76 9.15 1 3 3 52.49 Å² 3 47.25 m³·mol^-1 18.23 Å³ 1 1 Yes Yes No No DB07445 415.0 3 4 6 6 2 2.4 3 0.077 mg/mL 2.68 -3.7 6.44 3.51 -1 5 3 94.81 Å² 3 85.29 m³·mol^-1 32.61 Å³ 2 1 Yes Yes No No DB07974 453.0 2 2 8 6 4 4.6 6 0.00697 mg/mL 3.61 -4.8 13.29 9.15 1 3 2 66.37 Å² 6 129.68 m³·mol^-1 48.6 Å³ 4 1 Yes Yes No Yes DB02676 282.3 8 6 18 8 0 -4.6 12 14.2 mg/mL -4.7 -1.3 13.86 9.28 2 8 8 145.44 Å² 12 69.16 m³·mol^-1 29.96 Å³ 0 0 No No No No DB03631 210.2 3 4 5 6 1 -3.3 3 0.82 mg/mL -5.3 -2.4 1.74 9.17 0 6 4 124.47 Å² 3 63.84 m³·mol^-1 19.5 Å³ 1 1 Yes No No No DB08040 294.3 4 5 11 7 1 0.2 7 0.433 mg/mL 0.38 -2.8 3.8 -1.9 -1 5 4 115.73 Å² 7 73.69 m³·mol^-1 29.25 Å³ 1 1 Yes Yes No No DB07364 267.3 1 3 5 4 3 3.5 4 0.0361 mg/mL 3.5 -3.9 10.03 2.82 0 3 2 61.8 Å² 4 78.25 m³·mol^-1 30.03 Å³ 3 1 Yes Yes No No DB02421 566.3 8 12 17 19 3 -4.3 9 15.0 mg/mL -5 -1.6 1.73 -3.6 -2 14 9 291.54 Å² 9 106.46 m³·mol^-1 46.18 Å³ 3 0 No No No Yes DB07426 450.3 5 7 12 8 3 0.8 7 0.0526 mg/mL 2.49 -3.9 0.65 -4.9 -2 8 5 144.52 Å² 7 111.04 m³·mol^-1 42.21 Å³ 3 1 Yes Yes No Yes DB06696 552.6 11 6 16 16 3 -6.7 10 41.0 mg/mL -6.9 -1.1 12.49 9.99 5 15 11 297.27 Å² 10 129.08 m³·mol^-1 56.65 Å³ 3 0 No No No Yes DB08384 392.5 0 3 6 5 5 4.5 6 0.00182 mg/mL 4.99 -5.3 15.62 5.2 0 4 1 63.69 Å² 6 116.56 m³·mol^-1 43.32 Å³ 5 1 Yes Yes No Yes DB04613 631.8 5 6 22 13 2 3.0 17 0.0496 mg/mL 2.05 -4.1 11.89 -0.51 0 6 5 184.94 Å² 18 166.87 m³·mol^-1 67.17 Å³ 2 0 No No No No DB04677 189.3 0 0 5 1 1 3.3 5 0.13 mg/mL 3.35 -3.2 9.18 1 1 0 3.24 Å² 5 62.94 m³·mol^-1 22.73 Å³ 1 1 Yes Yes Yes No DB07095 370.5 2 2 9 6 3 2.5 6 0.0665 mg/mL 1.88 -3.8 15.35 11.48 1 4 3 99.28 Å² 7 116.41 m³·mol^-1 42.23 Å³ 3 1 Yes Yes No Yes DB13587 304.5 1 2 1 2 4 4.2 0 0.00641 mg/mL 3.7 -4.7 19.38 -0.88 0 2 1 37.3 Å² 0 88.15 m³·mol^-1 36.46 Å³ 4 1 Yes Yes Yes No DB07311 348.8 2 3 0 7 3 2.4 0 0.0573 mg/mL 3.01 -3.8 10.29 -0.42 0 5 2 85.37 Å² 0 92.24 m³·mol^-1 34.79 Å³ 3 1 Yes Yes No No DB14634 432.5 2 5 6 6 4 1.6 4 0.0292 mg/mL 1.85 -4.2 12.12 -3.4 0 5 2 100.9 Å² 4 111.34 m³·mol^-1 44.61 Å³ 4 1 Yes Yes No No DB03693 285.7 2 3 4 5 2 0.7 4 0.184 mg/mL -0.1 -3.2 9.56 8.92 1 4 2 85.08 Å² 3 70.16 m³·mol^-1 27.46 Å³ 2 1 Yes Yes No No DB02134 152.1 0 3 0 6 2 1.5 0 4.91 mg/mL -0.21 -1.5 7.95 -0.7 0 3 3 86.88 Å² 0 36.92 m³·mol^-1 12.7 Å³ 2 1 Yes No No No DB01657 328.4 3 4 7 6 3 -1.6 5 0.166 mg/mL -0.83 -3.3 1.88 9.32 0 6 3 112.98 Å² 5 89.25 m³·mol^-1 34.41 Å³ 3 1 Yes No No No DB13224 169.2 1 2 2 3 1 0.8 2 29.0 mg/mL 1.34 -0.77 14.47 -3.4 0 2 1 46.17 Å² 2 45.68 m³·mol^-1 18.06 Å³ 1 1 Yes Yes No No DB02415 206.3 1 2 8 2 0 1.9 9 2.3 mg/mL 1.31 -2 15.18 -2.7 0 2 1 37.3 Å² 9 59.35 m³·mol^-1 25.55 Å³ 0 1 Yes Yes Yes No DB08303 428.6 2 4 3 8 4 1.9 3 0.3 mg/mL 1.4 -3.2 10.02 5.97 0 6 2 98.82 Å² 2 110.32 m³·mol^-1 44.71 Å³ 4 1 Yes Yes No No DB04391 654.8 7 8 21 15 3 0.6 16 0.213 mg/mL -0.29 -3.5 -11 11.23 0 11 7 246.97 Å² 15 163.75 m³·mol^-1 68.89 Å³ 3 0 No No No Yes DB02233 147.2 2 3 5 4 0 -2.0 5 101.0 mg/mL -2.9 -0.16 2.46 9.53 0 4 3 83.55 Å² 5 36.15 m³·mol^-1 15.46 Å³ 0 1 Yes No No No DB04059 263.3 2 2 3 5 3 2.2 2 0.04 mg/mL 1.93 -3.8 12.72 11.25 1 5 3 87.68 Å² 3 89.28 m³·mol^-1 28.37 Å³ 3 1 Yes Yes No No DB02312 260.1 6 7 9 9 1 -4.2 3 31.4 mg/mL -3.1 -0.92 1.22 -3.6 -2 8 6 156.91 Å² 3 46.8 m³·mol^-1 20.98 Å³ 1 1 No No No No DB15659 310.0 0 1 0 1 2 3.5 0 0.00703 mg/mL 3.93 -4.6 -8.1 0 1 0 17.07 Å² 0 60.21 m³·mol^-1 23.96 Å³ 2 1 Yes Yes Yes No DB02570 308.1 1 2 5 2 1 2.7 3 0.0448 mg/mL 3.16 -3.8 3.32 -1 2 2 37.3 Å² 3 62.95 m³·mol^-1 24.21 Å³ 1 1 Yes Yes Yes No DB07242 377.3 1 2 0 5 4 2.7 1 0.107 mg/mL 1.93 -3.6 11.74 8.35 1 3 1 61.06 Å² 0 99.22 m³·mol^-1 38.62 Å³ 4 1 Yes Yes No No DB07114 215.2 2 4 4 5 1 0.4 3 4.8 mg/mL 0.004 -1.6 4.5 -1 4 2 83.47 Å² 2 50 m³·mol^-1 20.12 Å³ 1 1 Yes Yes No No DB01666 660.5 6 18 18 24 1 -6.0 12 0.394 mg/mL -3.5 -3.2 -3.5 -6 18 6 381.6 Å² 12 95.73 m³·mol^-1 47.3 Å³ 1 0 No No No No DB07119 270.7 2 2 3 2 3 4.7 1 0.0063 mg/mL 4.61 -4.6 7.78 -5.5 0 2 2 40.46 Å² 1 76.41 m³·mol^-1 28.32 Å³ 3 1 Yes Yes No No DB02061 342.3 8 8 12 11 2 -4.7 4 586.0 mg/mL -4.7 0.23 11.25 -3 0 11 8 189.53 Å² 4 68.34 m³·mol^-1 31.28 Å³ 2 0 No No No No DB01569 344.4 2 4 3 4 4 2.2 0 0.0605 mg/mL 1.76 -3.8 14.39 -2.9 0 4 2 74.6 Å² 1 96.9 m³·mol^-1 38.13 Å³ 4 1 Yes Yes No No DB01429 322.5 0 0 8 2 3 5.2 8 0.00782 mg/mL 4.99 -4.6 9.94 1 2 0 6.48 Å² 8 105.22 m³·mol^-1 40.02 Å³ 3 1 Yes Yes Yes Yes DB08281 405.3 1 2 6 5 3 3.4 5 0.00327 mg/mL 4.23 -5.1 10.87 -1.8 0 3 1 58.64 Å² 5 100.4 m³·mol^-1 36.53 Å³ 3 1 Yes Yes No No DB08341 458.5 3 4 7 8 3 3.2 8 0.0262 mg/mL 2.77 -4.2 10.66 9.29 1 7 3 99.25 Å² 7 114.19 m³·mol^-1 43.94 Å³ 3 1 Yes Yes No Yes DB15622 228.2 0 6 1 9 2 1.3 1 1.67 mg/mL 1.67 -2.1 6.64 -4.7 -1 7 1 115.31 Å² 2 51.45 m³·mol^-1 19.18 Å³ 2 1 Yes No No No DB13240 548.7 3 5 8 9 6 1.5 5 0.0804 mg/mL 1.69 -3.8 7.18 0.27 0 8 3 131.75 Å² 5 140.03 m³·mol^-1 58.62 Å³ 6 1 No No No No DB07127 455.5 2 7 9 10 4 3.3 8 0.0537 mg/mL 2.2 -3.9 -1.6 -1 -1 7 2 144.24 Å² 7 128.06 m³·mol^-1 45.48 Å³ 4 1 Yes Yes No Yes DB07332 351.2 2 2 5 4 2 4.4 5 0.00119 mg/mL 3.98 -5.5 12.13 -0.69 0 3 2 72.19 Å² 5 93.57 m³·mol^-1 34.8 Å³ 2 1 Yes Yes No No DB04642 487.8 3 4 14 7 2 5.8 10 0.000162 mg/mL 5.71 -6.5 3.94 -4.9 -1 5 3 104.73 Å² 10 120.05 m³·mol^-1 47.6 Å³ 2 1 No No No No DB02900 260.1 6 7 9 9 1 -4.2 3 31.4 mg/mL -3.1 -0.92 1.22 -3.6 -2 8 6 156.91 Å² 3 46.8 m³·mol^-1 20.64 Å³ 1 1 No No No No DB13362 206.2 2 2 5 4 1 1.8 3 0.364 mg/mL 1.45 -2.8 11.71 -7.5 0 2 2 72.19 Å² 3 56.61 m³·mol^-1 21.53 Å³ 1 1 Yes Yes No No DB07588 385.4 2 4 6 7 5 3.9 4 0.00252 mg/mL 3.7 -5.2 3.21 -2 4 5 121.97 Å² 2 107.53 m³·mol^-1 38.58 Å³ 5 1 Yes Yes No No DB08367 284.2 2 5 13 8 0 -0.3 11 5.58 mg/mL 0.46 -1.7 1.32 -6.6 -2 5 2 119.36 Å² 11 59.03 m³·mol^-1 25.69 Å³ 0 1 Yes Yes No No DB02039 163.2 2 3 5 4 0 -2.9 4 23.2 mg/mL -2.9 -0.85 1.89 8.29 0 4 2 80.39 Å² 4 37.69 m³·mol^-1 15.46 Å³ 0 1 Yes No No No DB14538 460.6 1 5 8 7 4 2.6 7 0.00526 mg/mL 2.86 -4.9 14.81 -2.8 0 5 1 106.97 Å² 7 120.33 m³·mol^-1 49.74 Å³ 4 1 Yes Yes No Yes DB04693 274.4 0 2 0 2 4 3.0 0 0.00879 mg/mL 3.67 -4.5 -7.1 0 2 0 34.14 Å² 0 78.31 m³·mol^-1 32.21 Å³ 4 1 Yes Yes Yes No DB02429 308.3 2 3 5 5 2 1.3 4 0.0335 mg/mL 1.52 -4 9.95 -1.3 0 3 2 89.26 Å² 4 77.02 m³·mol^-1 29.86 Å³ 2 1 Yes Yes No No DB14060 314.4 1 4 4 7 2 2.5 4 0.0277 mg/mL 1.93 -4 6.81 -4.9 -1 5 1 98.54 Å² 4 76.54 m³·mol^-1 31.2 Å³ 2 1 Yes Yes No No DB03001 630.8 2 4 11 7 4 6.5 5 0.00088 mg/mL 5.25 -5.9 14.04 -2.7 0 5 2 105.59 Å² 9 188.7 m³·mol^-1 73.84 Å³ 4 0 No No No Yes DB08744 233.2 0 1 1 5 3 2.6 1 5.5 mg/mL 0.44 -1.6 -1.9 0 4 0 48 Å² 1 60.81 m³·mol^-1 23.04 Å³ 3 1 Yes Yes No No DB13497 306.5 0 1 10 3 1 4.4 10 6.57e-05 mg/mL 0.046 -6.7 -7.1 1 1 0 26.3 Å² 10 103.89 m³·mol^-1 36.55 Å³ 1 1 Yes Yes Yes No DB11438 270.7 1 3 5 6 1 2.4 3 0.317 mg/mL 1.87 -2.9 3.5 0 5 1 73.98 Å² 6 80.77 m³·mol^-1 26.52 Å³ 1 1 Yes Yes No No DB03903 483.5 1 4 6 8 5 2.9 4 0.0199 mg/mL -0.098 -4.4 3.72 7.42 0 7 1 90.39 Å² 5 150.85 m³·mol^-1 52.5 Å³ 5 1 Yes No No No DB07416 302.4 1 3 16 5 0 3.7 15 0.0721 mg/mL 3.56 -3.6 14.58 -3 0 3 1 72.83 Å² 15 80.28 m³·mol^-1 35.26 Å³ 0 1 Yes Yes No No DB06931 304.2 5 7 14 7 0 -0.0 9 8.2 mg/mL 0.81 -1.6 0.69 -5.2 -2 7 5 135.29 Å² 9 66.79 m³·mol^-1 27.94 Å³ 0 1 Yes Yes No No DB02651 685.4 4 8 14 9 5 4.1 10 0.0202 mg/mL 5.12 -4.5 -0.0069 0.47 -3 8 4 145.77 Å² 10 166.06 m³·mol^-1 57.53 Å³ 5 0 No No No Yes DB01977 289.3 2 1 4 4 3 2.9 2 0.0129 mg/mL 2.67 -4.4 12.14 11.22 1 3 3 78.97 Å² 3 99.71 m³·mol^-1 32.28 Å³ 3 1 Yes Yes No No DB03668 340.2 5 8 8 12 2 -4.1 4 -3 1.23 -3.7 -3 9 5 182.93 Å² 4 63.44 m³·mol^-1 26.96 Å³ 2 1 Yes No No No DB01486 151.2 2 1 3 2 1 0.5 2 20.6 mg/mL 0.89 -0.87 13.9 9.37 1 2 2 46.25 Å² 2 44.91 m³·mol^-1 16.88 Å³ 1 1 Yes No No No DB08234 312.4 2 2 5 6 2 2.6 6 0.018 mg/mL 2.75 -4.2 17.6 7.12 1 6 2 96.28 Å² 6 89.9 m³·mol^-1 33.83 Å³ 2 1 Yes Yes No No DB04201 484.4 5 9 12 16 4 -6.0 9 2.05 mg/mL -4.6 -2.4 0.76 7.17 0 12 6 246.84 Å² 9 108.64 m³·mol^-1 43.71 Å³ 4 0 No No No Yes DB08739 405.4 0 4 6 7 4 1.1 4 0.4 mg/mL 0.81 -3 17.5 -1.8 0 4 0 78 Å² 4 98.75 m³·mol^-1 39.67 Å³ 4 1 Yes Yes No No DB03477 446.2 1 3 3 5 3 3.7 4 0.00251 mg/mL 4.26 -5.2 10.7 -0.45 0 3 1 77.98 Å² 4 94.82 m³·mol^-1 36.43 Å³ 3 1 Yes Yes No No DB04707 307.4 1 3 2 6 3 1.6 2 0.875 mg/mL -0.098 -2.6 12.64 8.04 1 4 2 78.51 Å² 1 81.01 m³·mol^-1 31.07 Å³ 3 1 Yes Yes No No DB01717 916.4 11 20 25 32 6 -9.4 16 6.92 mg/mL -11 -2.1 0.41 5.3 -5 24 11 480.5 Å² 16 176.98 m³·mol^-1 72.12 Å³ 6 0 No No No Yes DB03435 404.2 5 9 11 14 2 -2.7 6 8.89 mg/mL -3 -1.7 1.77 -3.7 -2 10 6 212.39 Å² 6 74.31 m³·mol^-1 30.41 Å³ 2 0 No No No No DB01455 276.4 2 2 2 2 4 2.8 0 0.0645 mg/mL 2.5 -3.6 18.23 -0.77 0 2 2 40.46 Å² 0 81.01 m³·mol^-1 33.21 Å³ 4 1 Yes Yes No No DB07319 316.2 2 3 1 5 3 2.8 1 0.0564 mg/mL 3.62 -3.8 15.59 5.43 0 5 2 90.71 Å² 1 91.3 m³·mol^-1 28.53 Å³ 3 1 Yes Yes No No DB07681 249.4 1 3 12 3 0 4.7 11 0.0145 mg/mL 4.07 -4.3 -0.59 -1 3 0 57.2 Å² 11 66.22 m³·mol^-1 29.94 Å³ 0 1 Yes Yes No No DB01879 662.7 3 9 14 12 5 5.1 11 0.000444 mg/mL 4.36 -6.2 2.38 -1.5 -2 9 3 184.45 Å² 10 166.16 m³·mol^-1 66.21 Å³ 5 1 No No No Yes DB08084 416.2 2 2 8 4 2 3.7 6 0.00068 mg/mL 4.04 -5.8 3.3 -3 -1 3 2 58.56 Å² 6 93.24 m³·mol^-1 34.98 Å³ 2 1 Yes Yes No No DB04206 205.2 1 3 2 5 2 -1.1 3 5.2 mg/mL -1.9 -1.6 2.25 9.38 0 4 3 92 Å² 3 54 m³·mol^-1 20.36 Å³ 2 1 Yes No No No DB02747 483.6 6 4 17 10 2 -0.6 15 0.00483 mg/mL 0.27 -5 7.46 10.87 1 7 7 173.54 Å² 14 144.99 m³·mol^-1 51.92 Å³ 2 0 No No No No DB13722 251.7 1 2 4 3 2 2.9 3 1.21 mg/mL 3.22 -2.3 4.25 -1.2 -1 3 1 40.54 Å² 3 69.52 m³·mol^-1 25.98 Å³ 2 1 Yes Yes No No DB03381 240.4 0 1 14 1 0 7.0 14 5.88e-05 mg/mL 6.1 -6.6 15.56 -6.9 0 1 0 17.07 Å² 14 76.16 m³·mol^-1 33.39 Å³ 0 0 No No No No DB03883 386.3 5 10 13 13 2 -0.9 8 3.35 mg/mL -4 -2.1 3.73 -3 -1 10 7 209.09 Å² 8 94.32 m³·mol^-1 35.39 Å³ 2 0 No No No No DB04516 246.2 6 7 13 8 0 -3.7 7 28.2 mg/mL -3.2 -0.94 1.49 -2.4 -2 7 6 147.68 Å² 7 48.18 m³·mol^-1 20.79 Å³ 0 1 No No No No DB01936 150.1 4 4 5 5 1 -1.9 1 1070.0 mg/mL -2.3 0.85 11.31 -3 0 5 4 90.15 Å² 1 29.96 m³·mol^-1 13.68 Å³ 1 1 Yes No No No DB03059 851.6 9 16 30 25 3 -5.7 22 3.83 mg/mL -6.8 -2.4 0.83 4.95 -4 18 9 380.7 Å² 22 182.1 m³·mol^-1 75.74 Å³ 3 0 No No No Yes DB03041 580.3 8 13 17 20 3 -4.1 9 18.1 mg/mL -4.7 -1.5 1.72 -3.7 -3 15 9 308.61 Å² 9 106.32 m³·mol^-1 45.26 Å³ 3 0 No No No Yes DB02170 273.2 2 5 2 7 3 3.1 0 0.325 mg/mL 3.59 -2.9 7.26 -5.2 0 5 2 112.58 Å² 1 68.1 m³·mol^-1 24.39 Å³ 3 1 Yes Yes No No DB03288 365.9 3 3 10 6 3 2.3 7 0.287 mg/mL 1.99 -3.1 12.21 7.75 1 4 4 88.59 Å² 7 97.56 m³·mol^-1 39.39 Å³ 3 1 Yes Yes No Yes DB08539 341.4 1 3 5 5 5 3.6 5 0.00794 mg/mL 3.54 -4.6 4.84 0 4 1 55.11 Å² 5 112.83 m³·mol^-1 38.34 Å³ 5 1 Yes Yes No No DB13621 842.6 14 18 32 29 4 -9.0 18 122.0 mg/mL -8.7 -0.84 11.18 -3.7 0 25 14 453.03 Å² 18 156.12 m³·mol^-1 72.57 Å³ 4 0 No No No Yes DB14074 229.3 1 2 7 4 1 2.0 5 25.1 mg/mL 1.61 -0.96 15.92 -2.4 0 2 1 49.77 Å² 5 62.54 m³·mol^-1 26.24 Å³ 1 1 Yes Yes No No DB08320 424.4 2 4 10 7 4 2.2 8 0.0165 mg/mL 3.19 -4.4 9 -4.2 0 5 2 102.29 Å² 8 112.17 m³·mol^-1 43.43 Å³ 4 1 Yes Yes No Yes DB07266 348.4 0 2 1 5 5 3.6 1 0.0282 mg/mL 3.42 -4.1 14.98 3.37 0 2 2 64.78 Å² 1 103.66 m³·mol^-1 40.91 Å³ 5 1 Yes Yes No No DB02420 194.2 3 3 5 5 1 -2.3 2 0.77 mg/mL -2 -2.4 2.52 9.47 0 4 3 92.42 Å² 3 51.19 m³·mol^-1 19.21 Å³ 1 1 Yes No No No DB07800 480.9 2 5 7 8 4 4.9 6 0.00349 mg/mL 3.46 -5.1 6.22 0.48 -1 5 2 108.47 Å² 5 128.05 m³·mol^-1 48 Å³ 4 1 Yes No No No DB08288 243.3 2 2 7 4 1 2.5 6 1.44 mg/mL 1.83 -2.2 12.14 8.93 1 3 2 72.55 Å² 6 66.07 m³·mol^-1 27.98 Å³ 1 1 Yes Yes No No DB08655 227.3 0 2 1 3 3 2.3 1 0.188 mg/mL 1.62 -3.1 15.91 -3.6 0 2 0 39.07 Å² 0 64.56 m³·mol^-1 24.52 Å³ 3 1 Yes Yes Yes No DB03829 324.2 4 7 8 11 2 -1.8 4 7.51 mg/mL -3.2 -1.6 1.23 -3.6 -2 8 6 174.65 Å² 4 63.31 m³·mol^-1 26.32 Å³ 2 1 No No No No DB08230 302.2 5 6 6 7 3 1.1 1 0.184 mg/mL 2.1 -3.2 6.57 -5.4 -1 7 5 127.45 Å² 1 76.88 m³·mol^-1 28.66 Å³ 3 1 Yes Yes No No DB04033 320.3 2 4 9 7 2 1.4 6 0.897 mg/mL 1.32 -2.6 3.63 -4.4 -1 4 2 95.94 Å² 6 81.16 m³·mol^-1 32.82 Å³ 2 1 Yes Yes No No DB07910 167.2 3 2 5 3 1 0.1 3 13.0 mg/mL 0.39 -1.1 11.85 8.8 1 3 3 66.48 Å² 3 46.28 m³·mol^-1 17.98 Å³ 1 1 Yes Yes No No DB02130 167.1 2 3 4 4 1 1.0 2 18.6 mg/mL 1.17 -1 4.16 -4.9 -1 4 1 69.59 Å² 2 52.6 m³·mol^-1 15.34 Å³ 1 1 Yes No No No DB06853 399.5 3 2 9 7 3 2.0 6 0.0793 mg/mL 1.33 -3.7 15.22 11.49 2 5 4 111.31 Å² 7 124.38 m³·mol^-1 45.49 Å³ 3 1 Yes Yes No Yes DB08000 335.3 2 7 5 8 3 0.9 3 0.162 mg/mL 0.8 -3.3 1.8 -2 7 2 129.05 Å² 3 77.08 m³·mol^-1 30.06 Å³ 3 1 Yes Yes No No DB01568 315.4 2 2 3 5 5 1.4 1 0.138 mg/mL 0.22 -3.4 13.78 2.75 0 4 1 65.57 Å² 1 86.65 m³·mol^-1 32.51 Å³ 5 1 Yes Yes No No DB04749 177.3 0 2 7 2 0 0.3 6 1.51 mg/mL 0.8 -2.1 10.13 -6 0 2 0 34.14 Å² 6 46.79 m³·mol^-1 18.02 Å³ 0 1 Yes No Yes No DB07383 277.2 3 3 7 4 1 1.2 5 1.56 mg/mL 1.4 -2.2 7.86 -0.71 0 3 3 69.56 Å² 5 61.28 m³·mol^-1 23.68 Å³ 1 1 Yes Yes No No DB03155 326.2 3 6 7 10 2 -0.6 4 8.91 mg/mL -1.6 -1.6 0.58 -3 -2 7 4 145.63 Å² 4 61.75 m³·mol^-1 25.37 Å³ 2 1 Yes No No No DB04139 184.2 1 3 4 5 1 1.9 3 6.2 mg/mL -0.73 -1.5 10.29 -2.4 0 3 3 78.43 Å² 3 47.2 m³·mol^-1 18.37 Å³ 1 1 Yes No No No DB13940 255.4 1 0 6 3 1 2.5 6 0.267 mg/mL 2.37 -3 9.91 1 3 1 44.48 Å² 6 74.19 m³·mol^-1 29.15 Å³ 1 1 Yes Yes No No DB08158 348.2 3 7 6 11 2 0.4 3 1.48 mg/mL 0.17 -2.4 12.53 -3 0 9 3 170.79 Å² 5 73.14 m³·mol^-1 28.83 Å³ 2 1 Yes Yes No No DB07819 197.6 2 2 4 3 1 1.7 1 0.195 mg/mL 1.93 -3 9.56 -5.1 0 2 2 49.33 Å² 2 51.45 m³·mol^-1 19.23 Å³ 1 1 Yes Yes No No DB07301 167.2 0 0 0 1 3 3.3 0 0.0669 mg/mL 3.09 -3.4 14.97 0 0 1 15.79 Å² 0 53.47 m³·mol^-1 18.82 Å³ 3 1 Yes Yes Yes No DB02615 463.6 2 2 8 5 5 5.4 6 0.00178 mg/mL 5.03 -5.4 9.55 9 1 5 2 62.16 Å² 6 132.46 m³·mol^-1 50.69 Å³ 5 1 No No No Yes DB04116 342.3 8 8 12 11 2 -4.7 4 511.0 mg/mL -4.7 0.17 11.25 -3 0 11 8 189.53 Å² 4 68.34 m³·mol^-1 32.06 Å³ 2 0 No No No No DB04049 411.5 3 5 9 6 4 3.8 6 0.00277 mg/mL 4.6 -5.2 9.18 -0.26 0 5 3 95.34 Å² 6 119.68 m³·mol^-1 43.98 Å³ 4 1 Yes Yes No Yes DB13867 444.5 2 4 5 4 4 3.2 3 0.0344 mg/mL 2.58 -4.1 12.19 -3.4 0 4 2 74.6 Å² 3 107.87 m³·mol^-1 43.32 Å³ 4 1 Yes Yes No No DB08301 369.4 3 5 6 8 2 1.5 4 0.0955 mg/mL 1.6 -3.6 3.6 -1 5 3 135.43 Å² 3 90.11 m³·mol^-1 35.69 Å³ 2 1 Yes Yes No No DB03719 308.3 4 6 6 10 3 -1.5 3 7.34 mg/mL -2 -1.6 12.39 4.99 0 8 4 148.41 Å² 3 74.53 m³·mol^-1 29.85 Å³ 3 1 Yes No No No DB06959 394.5 1 2 6 5 5 2.9 6 0.00032 mg/mL 2.99 -6.1 14.15 9.53 1 5 1 73.39 Å² 6 119.38 m³·mol^-1 44.24 Å³ 5 1 Yes Yes No Yes DB03885 447.5 5 6 16 9 2 -1.3 12 -1.9 1.81 9.31 -1 7 5 158.82 Å² 12 114.88 m³·mol^-1 46.15 Å³ 2 1 Yes No No No DB04088 677.7 5 9 25 15 3 4.7 18 0.0024 mg/mL 4.61 -5.4 2.31 -4 -2 10 5 218.1 Å² 19 172.94 m³·mol^-1 67.77 Å³ 3 0 No No No Yes DB04340 200.1 1 4 3 5 1 1.3 2 13.7 mg/mL 0.48 -1.2 2.02 -2 4 0 89.49 Å² 3 53.8 m³·mol^-1 15.78 Å³ 1 1 Yes No No No DB03290 361.2 5 5 12 8 2 -1.7 8 -2.9 1.89 8.34 -1 7 5 142.11 Å² 8 89.69 m³·mol^-1 36.87 Å³ 2 1 Yes No No No DB15492 340.8 2 2 8 5 2 3.7 6 0.134 mg/mL 2.85 -3.4 7.86 8.68 1 4 2 61.8 Å² 6 92.9 m³·mol^-1 36.61 Å³ 2 1 Yes Yes No No DB04231 372.9 3 2 4 10 4 0.1 4 -2 0 0 117.43 Å² 4 109.69 m³·mol^-1 32.71 Å³ 4 1 No No No No DB03792 127.1 1 2 0 5 1 0.9 0 11.3 mg/mL -1.7 -1 9.54 -1.4 0 3 3 84.22 Å² 0 29.59 m³·mol^-1 10.74 Å³ 1 1 Yes No No No DB02112 489.6 1 0 6 6 6 5.2 4 0.0121 mg/mL 4.21 -4.6 12.45 2 5 3 91.12 Å² 5 170.16 m³·mol^-1 56.48 Å³ 6 1 Yes No No No DB01828 31.1 1 0 0 1 0 -0.7 0 367.0 mg/mL -0.63 1.07 10.08 1 1 1 26.02 Å² 0 9.92 m³·mol^-1 3.86 Å³ 0 1 Yes No Yes No DB02352 200.2 1 1 3 3 2 1.9 3 6.29 mg/mL 2.09 -1.5 6.53 0 3 1 48.14 Å² 3 59.99 m³·mol^-1 21.54 Å³ 2 1 Yes Yes No No DB02456 323.2 5 7 8 11 2 -2.7 4 16.3 mg/mL -2.9 -1.3 1.15 4.19 -2 9 5 175.14 Å² 4 65.42 m³·mol^-1 27.22 Å³ 2 1 Yes No No No DB04335 268.2 3 6 5 9 3 -0.8 2 14.3 mg/mL -2 -1.3 6.94 2.74 -1 8 4 129.2 Å² 2 60.9 m³·mol^-1 24.6 Å³ 3 1 Yes No No No DB07809 344.4 2 2 6 5 3 3.3 5 0.00561 mg/mL 3.44 -4.8 19.32 11.48 1 5 3 91.86 Å² 6 116.31 m³·mol^-1 36.75 Å³ 3 1 Yes Yes No Yes DB15579 296.4 0 2 0 3 4 3.8 0 0.00976 mg/mL 3.89 -4.5 -4.9 0 3 0 43.37 Å² 0 86.41 m³·mol^-1 33.26 Å³ 4 1 Yes Yes No No DB03649 302.5 5 6 8 8 1 -1.4 4 6.05 mg/mL -2 -1.7 0.87 4.49 -2 8 5 139.98 Å² 4 60.67 m³·mol^-1 22.89 Å³ 1 1 Yes No No No DB04542 427.2 3 7 10 15 2 0.1 7 6.79 mg/mL -0.84 -1.8 1.77 -4.2 -2 10 4 201.36 Å² 7 83.45 m³·mol^-1 33.43 Å³ 2 1 Yes No No No DB08702 308.3 2 4 6 5 3 3.3 4 0.0321 mg/mL 3.56 -4 4.36 -5.2 -2 4 2 87.74 Å² 4 83.11 m³·mol^-1 31.37 Å³ 3 1 Yes Yes No No DB02265 102.3 0 0 1 0 0 3.1 1 0.228 mg/mL 2.51 -2.6 0 0 0 0 Å² 1 26.99 m³·mol^-1 12.43 Å³ 0 1 Yes No Yes No DB13807 152.2 0 2 0 4 2 1.9 0 0.677 mg/mL -0.12 -2.4 8.47 -0.17 1 3 2 53.07 Å² 0 43.4 m³·mol^-1 13.91 Å³ 2 1 Yes No No No DB07017 310.4 2 2 5 4 2 2.8 3 0.0622 mg/mL 2.55 -3.7 14.19 -0.28 0 4 2 61.69 Å² 3 81.35 m³·mol^-1 31.01 Å³ 2 1 Yes Yes No No DB08021 422.7 1 1 6 5 3 3.8 5 0.0688 mg/mL 3.38 -3.8 9.56 5.95 0 3 1 48.72 Å² 4 104.25 m³·mol^-1 39.19 Å³ 3 1 Yes Yes No No DB07041 428.5 3 4 7 8 4 3.7 6 0.00579 mg/mL 3.86 -4.9 14.89 4.11 0 6 3 129.04 Å² 6 125.96 m³·mol^-1 45.28 Å³ 4 1 Yes Yes No Yes DB07342 244.3 0 2 3 3 4 2.4 3 0.262 mg/mL 2.49 -3 17.92 6.73 0 2 0 34.89 Å² 3 69.29 m³·mol^-1 26.9 Å³ 4 1 Yes Yes Yes No DB03696 426.7 1 1 5 1 4 8.9 4 0.000376 mg/mL 7.71 -6.1 19.55 -0.81 0 1 1 20.23 Å² 4 134.54 m³·mol^-1 54.97 Å³ 4 1 No No Yes No DB13174 284.2 3 6 4 6 3 2.2 1 0.214 mg/mL 3.27 -3.1 3.4 -4.4 -1 6 3 111.9 Å² 1 72.37 m³·mol^-1 26.62 Å³ 3 1 Yes Yes No No DB01712 476.6 1 4 10 7 3 3.5 9 0.00348 mg/mL 3.21 -5.1 11.85 -5.2 0 4 1 92.78 Å² 8 125.67 m³·mol^-1 49.01 Å³ 3 1 Yes Yes No Yes DB02137 391.3 5 5 7 11 3 -1.0 3 15.3 mg/mL -2.1 -1.6 1.26 0.3 -3 9 4 173.19 Å² 3 98.21 m³·mol^-1 33.8 Å³ 3 1 No No No No DB06873 382.4 1 3 10 7 3 4.1 9 0.00609 mg/mL 2.28 -4.8 9.95 -2.7 0 5 2 88.1 Å² 9 103.14 m³·mol^-1 40.11 Å³ 3 1 Yes Yes No Yes DB08258 256.3 3 3 10 5 1 1.7 7 0.574 mg/mL 1.78 -2.6 4.39 -0.62 -1 3 3 78.43 Å² 7 68.69 m³·mol^-1 29.51 Å³ 1 1 Yes Yes No No DB07789 494.5 4 6 10 12 4 3.1 9 3.22 7.36 4.43 -1 8 5 158.57 Å² 9 121.82 m³·mol^-1 45.02 Å³ 4 1 Yes No No Yes DB02461 215.2 4 5 8 6 0 -4.4 5 27.6 mg/mL -3.2 -0.89 1.49 9.2 -1 6 4 120.85 Å² 5 43.35 m³·mol^-1 18.23 Å³ 0 1 Yes No No No DB01564 316.5 1 2 1 2 4 3.7 0 0.0112 mg/mL 3.93 -4.4 19.56 -0.53 0 2 1 37.3 Å² 0 93.62 m³·mol^-1 37.77 Å³ 4 1 Yes Yes Yes No DB07488 355.4 2 2 6 6 3 4.6 6 0.0485 mg/mL 3.18 -3.9 10.84 3.78 0 6 2 85.94 Å² 5 110.57 m³·mol^-1 38.31 Å³ 3 1 Yes Yes No No DB07476 308.4 2 3 5 5 2 1.4 3 0.0191 mg/mL 1.76 -4.2 5.35 -4.1 -1 3 3 89.26 Å² 3 81.76 m³·mol^-1 29.27 Å³ 2 1 Yes Yes No No DB13919 440.5 1 6 8 9 5 4.0 7 0.00745 mg/mL 4.68 -4.8 3.44 1.5 -2 7 2 118.81 Å² 7 134.92 m³·mol^-1 45.29 Å³ 5 1 Yes No No Yes DB03518 148.2 3 4 7 4 0 -1.0 4 414.0 mg/mL -1.1 0.45 4.38 -2.4 -1 4 3 77.76 Å² 4 34.51 m³·mol^-1 14.57 Å³ 0 1 Yes No No No DB02560 345.6 5 5 12 8 1 -2.4 8 0.258 mg/mL -3.4 -3.2 1.69 8.34 -1 7 5 142.11 Å² 8 78.05 m³·mol^-1 33.8 Å³ 1 1 Yes No No No DB13405 382.9 1 4 5 7 2 0.8 5 0.221 mg/mL 0.94 -3.2 8.68 -4.2 0 5 1 106.77 Å² 4 87.86 m³·mol^-1 36.06 Å³ 2 1 Yes Yes No No DB06898 240.3 2 3 2 5 3 1.6 1 0.726 mg/mL 1.79 -2.5 9.76 5.46 0 4 2 76.96 Å² 1 70.57 m³·mol^-1 25.71 Å³ 3 1 Yes Yes No No DB03096 130.2 1 0 2 3 1 -1.0 2 984.0 mg/mL -0.83 0.88 9.37 1 3 1 38.49 Å² 2 37.01 m³·mol^-1 14.86 Å³ 1 1 Yes No Yes No DB03352 245.1 4 5 7 6 0 -4.2 4 40.4 mg/mL -4.1 -0.78 1.1 9.22 -1 6 4 120.85 Å² 4 34.01 m³·mol^-1 17.38 Å³ 0 1 Yes No No No DB13439 279.4 0 0 5 1 3 4.8 5 0.00108 mg/mL 4.92 -5.4 9.85 1 1 0 3.24 Å² 5 90.74 m³·mol^-1 34.21 Å³ 3 1 Yes Yes Yes No DB04280 310.2 5 6 8 10 2 -3.1 4 9.82 mg/mL -1.9 -1.5 1.23 -3.2 -2 7 5 148.79 Å² 4 62.8 m³·mol^-1 26.88 Å³ 2 1 Yes No No No DB13696 326.6 2 2 4 3 2 4.2 2 0.0168 mg/mL 4.13 -4.3 7.49 -4.3 0 2 2 49.33 Å² 2 76 m³·mol^-1 27.4 Å³ 2 1 Yes Yes No No DB02259 658.3 3 6 8 9 4 4.6 7 0.0137 mg/mL 4.64 -4.7 5.11 -4.5 -1 6 3 156.77 Å² 6 141.36 m³·mol^-1 58.48 Å³ 4 1 No No No Yes DB08467 300.4 1 2 5 2 2 5.0 2 0.00892 mg/mL 4.67 -4.5 4.78 -1 2 1 37.3 Å² 4 93.62 m³·mol^-1 34.63 Å³ 2 1 Yes Yes Yes No DB13266 462.5 4 7 10 11 4 -2.8 6 0.149 mg/mL -2.2 -3.5 2.92 7.22 0 8 5 174.53 Å² 7 115.69 m³·mol^-1 42.34 Å³ 4 1 Yes No No Yes DB02126 192.2 2 4 5 4 1 1.4 2 0.224 mg/mL 1.79 -2.9 3.52 -2 4 2 74.6 Å² 3 50.32 m³·mol^-1 18.75 Å³ 1 1 Yes Yes No No DB13951 332.5 0 2 2 3 4 4.3 2 0.00115 mg/mL 3.85 -5.5 -6.8 0 2 0 43.37 Å² 2 92.75 m³·mol^-1 39.03 Å³ 4 1 Yes Yes No No DB08353 347.4 2 4 5 7 4 4.3 6 0.024 mg/mL 4.21 -4.2 14.03 1.73 0 6 2 90.93 Å² 5 112.51 m³·mol^-1 37.83 Å³ 4 1 Yes Yes No No DB06726 261.4 2 1 6 3 2 2.8 5 0.0356 mg/mL 2.99 -3.9 13.06 9.24 1 2 2 45.4 Å² 5 77.43 m³·mol^-1 30.88 Å³ 2 1 Yes Yes No No DB04331 292.4 2 2 6 5 2 1.8 3 0.0603 mg/mL 1.83 -3.7 9.37 -6 0 2 3 70.59 Å² 4 81.41 m³·mol^-1 30.22 Å³ 2 1 Yes Yes No No DB04647 580.4 7 8 26 14 1 1.2 19 0.0237 mg/mL 1.69 -4.4 3.72 -0.81 -1 8 7 212.62 Å² 19 141.61 m³·mol^-1 60.95 Å³ 1 0 No No No No DB13694 416.5 0 2 13 8 2 2.6 11 0.000462 mg/mL -5.6 -6 19.23 2 2 0 66.84 Å² 11 116.06 m³·mol^-1 47.47 Å³ 2 1 Yes No No No DB02435 114.2 1 0 1 1 1 1.6 1 0.0152 mg/mL 1.49 -4 10.22 1 0 1 27.64 Å² 1 46.96 m³·mol^-1 14.74 Å³ 1 1 Yes No Yes No DB07398 264.3 2 2 4 4 3 2.2 3 0.0547 mg/mL 3.02 -3.7 10.4 -1.3 0 2 2 72.19 Å² 3 71.08 m³·mol^-1 28.2 Å³ 3 1 Yes Yes No No DB01786 89.1 2 2 2 3 0 -3.0 1 447.0 mg/mL -2.8 0.7 2.47 9.48 0 3 2 63.32 Å² 1 20.5 m³·mol^-1 8.54 Å³ 0 1 Yes No No No DB14137 694.9 7 7 33 15 1 3.6 29 0.00556 mg/mL 0.045 -5.1 3.54 11.23 0 10 7 252.4 Å² 28 185.21 m³·mol^-1 79.54 Å³ 1 0 No No No No DB07712 254.3 2 3 4 4 3 3.3 2 0.244 mg/mL 3.55 -3 9.41 1.39 0 3 2 58.28 Å² 2 74.13 m³·mol^-1 27.53 Å³ 3 1 Yes Yes No No DB02225 457.6 0 2 19 7 0 4.3 18 0.000175 mg/mL -0.031 -6.5 1.35 -6.7 0 2 0 71.06 Å² 18 130.62 m³·mol^-1 48.58 Å³ 0 1 Yes No No No DB02065 326.3 7 7 11 10 2 -4.3 4 550.0 mg/mL -4 0.23 11.27 -2.9 0 10 7 169.3 Å² 4 67.24 m³·mol^-1 30.63 Å³ 2 1 No No No No DB02366 362.8 2 2 4 5 4 4.0 2 0.00305 mg/mL 3.67 -5.1 8.77 9.61 1 4 4 98.78 Å² 3 123.66 m³·mol^-1 38.95 Å³ 4 1 Yes Yes No No DB03316 88.1 0 0 0 2 1 -0.3 0 283.0 mg/mL -0.094 0.51 -3.9 0 2 0 18.46 Å² 0 22.09 m³·mol^-1 8.97 Å³ 1 1 Yes No Yes No DB01071 322.5 0 0 2 2 5 4.5 2 0.00401 mg/mL 4.19 -4.9 8.61 1 2 0 6.48 Å² 2 99.05 m³·mol^-1 36.25 Å³ 5 1 Yes Yes Yes No DB06801 218.3 2 3 12 4 0 1.8 10 4.36 mg/mL 1.53 -1.7 13.62 -3 0 3 2 66.76 Å² 10 57.3 m³·mol^-1 25.38 Å³ 0 1 Yes Yes No No DB02007 260.1 6 7 9 9 1 -4.2 3 31.4 mg/mL -3.1 -0.92 1.22 -3.6 -2 8 6 156.91 Å² 3 46.8 m³·mol^-1 21 Å³ 1 1 No No No No DB02089 503.4 2 2 13 8 4 4.0 11 0.00263 mg/mL 3.08 -5.3 11.95 -1.3 0 4 4 108.24 Å² 11 131.72 m³·mol^-1 54.21 Å³ 4 0 No No No Yes DB04047 353.1 4 9 8 13 2 -2.8 5 5.3 mg/mL -1.9 -1.8 1.81 0.84 -3 11 5 206.55 Å² 5 69.42 m³·mol^-1 26.77 Å³ 2 0 No No No No DB07224 344.4 3 5 13 9 1 0.6 10 5.49 mg/mL 0.095 -1.8 3.8 -3.6 -1 6 3 134.33 Å² 10 80.41 m³·mol^-1 34.47 Å³ 1 1 Yes Yes No No DB07917 377.5 0 3 8 6 4 3.7 8 0.0422 mg/mL 1.24 -4 4.87 8.97 0 5 1 66.93 Å² 8 113.01 m³·mol^-1 41.17 Å³ 4 1 Yes Yes No Yes DB08612 256.3 0 1 9 1 0 5.1 10 0.00116 mg/mL 4.85 -5.3 12.48 -9.7 0 1 0 17.07 Å² 10 62.01 m³·mol^-1 26.5 Å³ 0 1 Yes Yes Yes No DB08247 289.4 1 3 4 6 3 3.5 4 0.1 mg/mL 3.47 -3.5 9.33 3.65 0 5 2 89.71 Å² 4 82.4 m³·mol^-1 32.98 Å³ 3 1 Yes Yes No No DB02932 430.4 2 5 7 6 2 2.3 7 0.00928 mg/mL 2.71 -4.7 11.95 -4 0 5 2 107.26 Å² 6 96.59 m³·mol^-1 37.05 Å³ 2 1 Yes Yes No No DB13536 303.0 1 2 1 2 2 3.2 0 0.105 mg/mL 3.36 -3.5 7.14 3.31 0 2 1 33.12 Å² 0 57.21 m³·mol^-1 21.7 Å³ 2 1 Yes No Yes No DB03342 238.2 5 3 6 7 1 -3.2 4 1.28 mg/mL -1.8 -2.3 4.78 5.91 -1 6 5 130.47 Å² 4 64.51 m³·mol^-1 23.86 Å³ 1 1 Yes No No No DB07446 347.4 2 4 8 5 2 3.8 7 0.00551 mg/mL 3.75 -4.8 3.43 -1 4 2 83.47 Å² 6 92.5 m³·mol^-1 37.06 Å³ 2 1 Yes Yes No No DB01819 168.0 3 5 6 6 0 -1.0 2 13.2 mg/mL -0.64 -1.1 0.76 -3 5 3 104.06 Å² 3 30.13 m³·mol^-1 11.57 Å³ 0 1 Yes No No No DB08279 385.5 1 3 7 4 3 5.6 5 0.00121 mg/mL 5.46 -5.5 3.56 -2.1 -1 3 1 57.61 Å² 5 108.02 m³·mol^-1 43.51 Å³ 3 1 No Yes No No DB08830 174.1 2 5 4 6 1 -1.0 2 190.0 mg/mL -0.67 0.04 7.8 -3 0 5 2 100.9 Å² 2 33.55 m³·mol^-1 14.02 Å³ 1 1 Yes No No No DB02548 262.2 7 8 14 9 0 -4.7 7 26.6 mg/mL -3.9 -0.99 1.49 -3 -2 8 7 167.91 Å² 7 49.28 m³·mol^-1 21.66 Å³ 0 1 No No No No DB03162 146.1 1 4 2 5 1 2.0 1 5.27 mg/mL 1.34 -1.4 1.32 -3.1 -2 5 2 83.31 Å² 1 30.01 m³·mol^-1 11.43 Å³ 1 1 Yes No No No DB01521 322.9 1 2 1 2 4 4.1 0 0.0153 mg/mL 3.75 -4.3 19.31 -0.88 0 2 1 37.3 Å² 0 89.22 m³·mol^-1 36.16 Å³ 4 1 Yes Yes Yes No DB04523 241.3 1 2 6 4 1 2.8 5 0.336 mg/mL 2.51 -2.9 13.95 -7.4 0 2 1 55.4 Å² 5 65.44 m³·mol^-1 26.93 Å³ 1 1 Yes Yes No No DB04750 412.3 3 6 6 7 4 4.0 3 0.0069 mg/mL 3.01 -4.8 3.28 1.87 -3 7 3 121.13 Å² 2 111.09 m³·mol^-1 36.89 Å³ 4 1 Yes Yes No No DB04177 374.5 2 3 3 4 5 3.1 1 0.0244 mg/mL 3.07 -4.2 7.18 0.25 -1 3 2 66.76 Å² 1 103.64 m³·mol^-1 42.57 Å³ 5 1 Yes Yes No No DB02099 208.4 1 0 4 1 1 3.7 4 0.00228 mg/mL 3.52 -5 10.62 1 0 1 4.44 Å² 4 81.29 m³·mol^-1 27.33 Å³ 1 1 Yes Yes Yes No DB04646 322.0 0 2 1 2 1 3.3 1 0.132 mg/mL 3.65 -3.4 0 2 0 34.14 Å² 1 64.11 m³·mol^-1 24.3 Å³ 1 1 Yes Yes Yes No DB13799 157.2 0 2 1 4 1 0.6 1 160.0 mg/mL 0.86 0.01 0 2 0 46.61 Å² 1 37.95 m³·mol^-1 15.5 Å³ 1 1 Yes No No No DB08811 382.5 0 0 6 6 3 -1.1 6 0.00239 mg/mL 3.83 -5.2 -2.2 0 6 0 61.64 Å² 6 109.03 m³·mol^-1 42.14 Å³ 3 1 Yes Yes No Yes DB13328 254.8 2 1 7 3 1 2.9 6 0.0665 mg/mL 3.16 -3.6 12.3 8.69 1 2 2 41.13 Å² 6 72.77 m³·mol^-1 28.15 Å³ 1 1 Yes Yes No No DB03611 131.1 2 2 4 4 0 -2.9 3 242.0 mg/mL -2.9 0.27 2.19 8.88 0 4 2 72.55 Å² 3 31.64 m³·mol^-1 12.41 Å³ 0 1 Yes No No No DB08182 269.3 1 3 4 6 3 1.7 4 0.295 mg/mL 1.9 -3 12.65 5.36 0 5 2 89.71 Å² 4 76.75 m³·mol^-1 27.94 Å³ 3 1 Yes Yes No No DB03761 326.2 3 6 7 10 2 -0.6 4 -1.4 1.23 -3.2 -2 7 4 145.63 Å² 4 62.13 m³·mol^-1 25.9 Å³ 2 1 Yes No No No DB04581 158.2 0 1 2 2 2 1.6 2 1.47 mg/mL 1.8 -2 6.75 0 1 0 17.82 Å² 2 48.52 m³·mol^-1 17.07 Å³ 2 1 Yes No Yes No DB08442 297.3 2 3 5 4 3 3.6 2 0.0769 mg/mL 4.02 -3.6 8.02 -0.88 0 3 2 60.77 Å² 2 85.76 m³·mol^-1 30.73 Å³ 3 1 Yes Yes No No DB02209 249.2 4 6 8 7 1 -1.4 4 9.41 mg/mL -3.6 -1.4 1.74 5.55 -2 6 4 120.11 Å² 4 54.98 m³·mol^-1 21.72 Å³ 1 1 Yes No No No DB08235 284.4 1 1 5 3 3 3.7 4 0.00483 mg/mL 3.27 -4.8 14.15 -2.4 0 1 2 44.89 Å² 4 82.53 m³·mol^-1 31.49 Å³ 3 1 Yes Yes No No DB09227 491.5 1 4 8 9 4 4.1 6 0.004 mg/mL 3.51 -5.1 19.47 7.91 1 6 1 111.01 Å² 9 136.36 m³·mol^-1 51.03 Å³ 4 1 Yes No No Yes DB08695 189.2 0 3 1 5 2 1.7 1 1.75 mg/mL 2.25 -2 14.74 2.01 0 3 1 74.5 Å² 2 51.83 m³·mol^-1 18.12 Å³ 2 1 Yes Yes No No DB07744 453.5 4 6 17 10 1 1.5 13 0.0358 mg/mL 1.16 -4.1 4.13 -4 -1 6 4 150.9 Å² 13 109.36 m³·mol^-1 44.69 Å³ 1 1 Yes Yes No No DB00466 310.3 2 4 3 7 5 -0.8 1 -1.1 13.6 -2.8 0 5 2 105.59 Å² 2 68.29 m³·mol^-1 28.53 Å³ 10 1 No No No No DB07047 283.1 2 3 4 3 2 4.5 2 0.0242 mg/mL 4.83 -4.1 2.7 -6.3 -1 3 2 57.53 Å² 2 70.04 m³·mol^-1 26.49 Å³ 2 1 Yes Yes No No DB01850 331.4 2 2 10 4 1 1.3 8 0.00813 mg/mL 1.41 -4.6 4.01 10.01 0 4 2 72.55 Å² 9 99.17 m³·mol^-1 38.15 Å³ 1 1 Yes Yes No No DB02106 553.2 5 4 13 6 3 4.8 9 0.00816 mg/mL 4.3 -4.8 8.69 9.73 1 5 5 102.18 Å² 9 125.88 m³·mol^-1 49.22 Å³ 3 1 No No No Yes DB02529 301.3 3 4 8 8 1 -3.0 5 -4.2 3.63 9.1 0 6 3 121.96 Å² 5 73.37 m³·mol^-1 30.33 Å³ 1 1 Yes No No No DB13356 244.4 0 0 0 0 3 4.8 0 0.00192 mg/mL 5.4 -5.1 0 0 0 0 Å² 0 75.45 m³·mol^-1 27.94 Å³ 3 1 No Yes Yes No DB07132 282.3 2 2 4 6 3 1.8 3 0.0911 mg/mL 0.13 -3.5 13.66 0.49 0 3 3 100.34 Å² 3 80.92 m³·mol^-1 29.34 Å³ 3 1 Yes Yes No No DB03768 573.7 3 5 10 9 3 4.2 9 0.0148 mg/mL 3.52 -4.6 10.96 -0.53 0 6 3 125.04 Å² 8 154.48 m³·mol^-1 62.02 Å³ 3 1 No No No Yes DB08970 390.4 3 5 5 5 4 1.5 2 0.117 mg/mL 1.41 -3.5 12.11 -3.3 0 5 3 94.83 Å² 2 102.19 m³·mol^-1 40.32 Å³ 4 1 Yes Yes No No DB08400 380.4 1 3 6 5 3 4.1 5 0.0132 mg/mL 4.36 -4.5 3.89 0.79 -1 3 1 62.66 Å² 5 92.87 m³·mol^-1 35.1 Å³ 3 1 Yes Yes No No DB06840 202.1 2 0 9 4 0 0.2 9 6.26 mg/mL 1.76 -1.5 10.26 2 4 2 70.5 Å² 9 54.13 m³·mol^-1 25.13 Å³ 0 1 Yes Yes No No DB02297 129.5 1 2 0 3 1 0.4 0 55.9 mg/mL 0.13 -0.37 19.58 -0.049 0 3 1 51.8 Å² 0 32.62 m³·mol^-1 11.25 Å³ 1 1 Yes No No No DB03557 873.7 10 13 33 18 2 -1.6 23 0.011 mg/mL -0.77 -4.9 0.19 -5 13 11 311.85 Å² 23 194.36 m³·mol^-1 77.99 Å³ 2 0 No No No No DB04510 186.1 4 6 8 7 0 -2.6 4 21.0 mg/mL -1.6 -0.95 1.3 -4.2 -3 6 4 124.29 Å² 4 31.26 m³·mol^-1 13.54 Å³ 0 1 Yes No No No DB04098 550.5 7 9 14 12 4 0.6 8 0.0157 mg/mL 2.39 -4.6 2.98 9.74 0 10 7 202.72 Å² 8 141.51 m³·mol^-1 54.46 Å³ 4 0 No No No Yes DB04256 209.2 3 4 5 5 1 -1.9 3 1.77 mg/mL -1.4 -2.1 1.46 8.89 -1 5 3 100.62 Å² 3 52.33 m³·mol^-1 20.32 Å³ 1 1 Yes No No No DB03066 90.1 2 3 3 3 0 -0.4 1 562.0 mg/mL -0.47 0.79 3.78 -3.7 -1 3 2 57.53 Å² 1 18.84 m³·mol^-1 8.05 Å³ 0 1 Yes No No No DB03818 328.5 1 3 7 5 2 1.5 5 0.218 mg/mL 1.46 -3.2 10.07 -4.3 0 3 2 66.48 Å² 4 85.62 m³·mol^-1 34.27 Å³ 2 1 Yes Yes No No DB01827 223.1 1 1 2 3 1 1.1 2 0.309 mg/mL 1.24 -2.9 10.49 -3 0 2 1 52.32 Å² 2 42.47 m³·mol^-1 15.8 Å³ 1 1 Yes Yes No No DB07046 498.6 4 3 10 6 2 3.5 7 0.0103 mg/mL 4.44 -4.7 11.97 -3 0 5 4 90.82 Å² 7 100.72 m³·mol^-1 39.63 Å³ 2 1 Yes No No No DB14203 335.4 1 4 7 8 2 3.3 6 0.0403 mg/mL 4.12 -3.9 15.58 2.55 0 7 1 106.9 Å² 7 92.05 m³·mol^-1 34.66 Å³ 2 1 Yes Yes No No DB01875 153.1 0 4 0 7 2 1.5 0 -0.17 5.17 -3.1 -1 4 3 99.77 Å² 0 36.01 m³·mol^-1 11.9 Å³ 2 1 Yes No No No DB02877 348.5 1 2 4 2 3 7.4 3 0.000144 mg/mL 6.9 -6.4 4.12 -1 2 1 37.3 Å² 3 108.58 m³·mol^-1 41.77 Å³ 3 1 No No Yes No DB03880 477.6 4 4 16 7 2 3.5 12 0.00173 mg/mL 3.27 -5.4 8.86 -0.57 0 4 4 107.53 Å² 12 127.3 m³·mol^-1 49.79 Å³ 2 1 Yes Yes No No DB08357 162.2 0 0 8 3 0 0.5 8 11.4 mg/mL 0.74 -1.2 -3.7 0 3 0 27.69 Å² 8 44.6 m³·mol^-1 19.75 Å³ 0 1 Yes Yes Yes No DB02744 445.5 3 5 7 9 4 1.0 5 0.0743 mg/mL 0.074 -3.8 7.55 12.74 1 7 4 149.47 Å² 5 121.69 m³·mol^-1 44.04 Å³ 4 1 Yes Yes No No DB07247 358.4 3 3 6 6 4 2.4 4 0.0056 mg/mL 2.16 -4.8 9.42 8.22 1 3 4 104.03 Å² 4 103.71 m³·mol^-1 38.95 Å³ 4 1 Yes Yes No No DB13553 466.4 5 9 13 16 2 -1.3 9 0.318 mg/mL -3.9 -3.2 -1.9 3.09 -2 12 5 253.9 Å² 9 93.15 m³·mol^-1 40.34 Å³ 2 0 No No No No DB07550 467.8 2 4 9 8 3 2.8 8 0.00314 mg/mL 1.14 -5.2 12.46 2.02 0 5 2 99.26 Å² 8 120.28 m³·mol^-1 41.34 Å³ 3 1 Yes Yes No Yes DB03926 292.5 2 2 2 2 4 4.1 0 0.0193 mg/mL 3.2 -4.2 18.3 -0.76 0 2 2 40.46 Å² 0 84.63 m³·mol^-1 35.45 Å³ 4 1 Yes Yes No No DB07818 232.1 2 2 4 3 1 2.3 1 0.0533 mg/mL 2.53 -3.6 9.55 -5.1 0 2 2 49.33 Å² 2 56.26 m³·mol^-1 21.34 Å³ 1 1 Yes Yes No No DB04259 379.3 5 7 8 13 3 -2.1 4 8.67 mg/mL -2.8 -1.6 1.22 4.98 -2 12 6 190.41 Å² 4 90.06 m³·mol^-1 33.8 Å³ 3 0 No No No No DB13141 378.1 3 1 4 3 2 2.6 3 14.7 mg/mL 2.65 -1.2 15.26 9.01 1 3 3 58.28 Å² 5 81.94 m³·mol^-1 32.18 Å³ 4 1 No No No No DB07018 328.4 0 1 7 4 2 5.0 7 0.0812 mg/mL 3.13 -3.6 11.82 4.42 0 3 1 41.57 Å² 7 101.5 m³·mol^-1 37.88 Å³ 2 1 Yes Yes No No DB07225 386.4 3 5 15 9 1 1.9 12 1.83 mg/mL 1.43 -2.3 3.97 -3.1 -1 6 3 134.33 Å² 12 94.01 m³·mol^-1 40.17 Å³ 1 1 Yes Yes No No DB03634 659.6 10 10 26 19 3 -2.5 16 8.15 mg/mL -4.6 -1.9 11.91 -3.6 0 16 10 286.39 Å² 16 154.26 m³·mol^-1 66.78 Å³ 3 0 No No No Yes DB13685 366.5 1 1 4 2 5 4.7 3 0.00211 mg/mL 4.32 -5.2 17.59 -1.7 0 2 1 29.46 Å² 2 111.13 m³·mol^-1 43.67 Å³ 5 1 Yes Yes Yes No DB06874 450.3 2 5 6 7 3 3.9 7 0.0232 mg/mL 5.09 -4.3 12.15 1.72 0 6 2 114.85 Å² 5 113.15 m³·mol^-1 42.25 Å³ 3 1 No Yes No No DB01870 212.3 3 3 6 4 1 -1.1 1 8.09 mg/mL -1 -1.4 8.59 -3 0 4 5 69.92 Å² 1 48.35 m³·mol^-1 20.24 Å³ 1 1 Yes No No No DB03800 308.2 3 6 7 10 2 -0.7 4 7.97 mg/mL -1.6 -1.6 1.23 -3.2 -2 7 4 145.63 Å² 4 61.93 m³·mol^-1 25.86 Å³ 2 1 Yes No No No DB03230 389.3 4 7 10 12 3 -2.1 7 2.98 mg/mL -3.6 -2.1 1.92 4.99 -1 9 4 175.07 Å² 7 87.82 m³·mol^-1 35.45 Å³ 3 1 Yes No No Yes DB06849 348.4 1 1 4 4 4 2.6 2 0.0138 mg/mL 2.55 -4.4 9.47 1 3 1 55.56 Å² 3 104.39 m³·mol^-1 39.29 Å³ 4 1 Yes Yes No No DB14496 159.9 2 4 2 4 0 -2.0 0 -1.8 -2.3 -2 4 0 80.26 Å² 0 5.77 m³·mol^-1 6.04 Å³ 0 1 Yes No No No DB12007 222.2 0 1 1 2 3 2.3 1 0.00843 mg/mL 3.34 -4.4 -5.3 0 2 0 26.3 Å² 1 65.74 m³·mol^-1 23.64 Å³ 3 1 Yes Yes Yes No DB03571 430.2 2 5 5 9 4 4.8 4 0.019 mg/mL 3.36 -4.4 10.57 -1.1 0 7 3 131.84 Å² 4 122.75 m³·mol^-1 41.54 Å³ 4 1 Yes Yes No No DB07649 369.5 2 3 7 6 4 1.4 6 0.0551 mg/mL 2.06 -3.8 13.47 8.67 1 5 3 91.06 Å² 6 107.18 m³·mol^-1 40.51 Å³ 4 1 Yes Yes No Yes DB02768 102.1 0 1 2 2 0 1.1 2 25.0 mg/mL 0.93 -0.61 -6.8 0 1 0 26.3 Å² 2 26.73 m³·mol^-1 10.93 Å³ 0 1 Yes No Yes No DB08232 404.4 3 6 6 9 4 2.9 4 0.0185 mg/mL 1.66 -4.3 3.88 5.98 -1 7 4 155.37 Å² 5 109.39 m³·mol^-1 41.35 Å³ 4 1 Yes Yes No No DB07528 396.4 1 3 2 5 4 5.3 3 0.00584 mg/mL 3.99 -4.8 16.46 3.93 0 4 1 72.11 Å² 3 104.82 m³·mol^-1 38.35 Å³ 4 1 Yes Yes No No DB07898 330.3 4 6 16 9 0 -0.4 12 0.165 mg/mL -0.16 -3.3 8.8 -5.2 0 7 4 142.75 Å² 12 71.52 m³·mol^-1 31.58 Å³ 0 1 Yes Yes No No DB07864 285.3 0 1 3 3 3 5.5 4 0.00862 mg/mL 2.8 -4.5 12.88 -1.6 0 2 1 38.33 Å² 4 79.78 m³·mol^-1 29.68 Å³ 3 1 Yes Yes Yes No DB02635 362.3 5 7 13 9 1 -2.1 9 0.691 mg/mL -2.8 -2.7 1.19 10.25 -2 8 5 149.21 Å² 9 85.59 m³·mol^-1 34.51 Å³ 1 1 Yes No No No DB03486 441.2 6 10 11 15 3 -4.0 6 4.86 mg/mL -4.7 -2 1.08 0.33 -2 12 7 239.05 Å² 6 88.72 m³·mol^-1 36.44 Å³ 3 0 No No No Yes DB04740 422.3 5 8 13 12 2 -0.5 7 0.362 mg/mL 1.55 -3.1 2.46 -3.9 -3 11 5 192.05 Å² 8 95.75 m³·mol^-1 38.04 Å³ 2 1 No Yes No No DB13472 364.4 0 2 6 4 3 5.5 6 0.000792 mg/mL 4.86 -5.7 -6.8 0 2 0 52.6 Å² 6 113.52 m³·mol^-1 41.08 Å³ 3 1 Yes Yes No Yes DB03817 118.1 3 2 4 4 0 -3.9 3 270.0 mg/mL -4 0.36 2.55 10.25 1 4 3 89.34 Å² 3 28.56 m³·mol^-1 11.89 Å³ 0 1 Yes No No No DB01545 360.8 1 2 4 5 3 3.6 4 0.00525 mg/mL 3.85 -4.8 9.51 -1.4 0 3 1 67.76 Å² 4 92.41 m³·mol^-1 35.03 Å³ 3 1 Yes Yes No No DB01834 501.6 6 7 16 10 3 -2.0 11 0.031 mg/mL -2.2 -4.2 1.8 9.31 -1 8 6 179.05 Å² 11 127.88 m³·mol^-1 50.25 Å³ 3 0 No No No Yes DB09196 251.3 1 0 3 3 3 2.0 3 0.45 mg/mL 2.44 -2.8 8.19 1 3 1 30.49 Å² 3 67.09 m³·mol^-1 26.66 Å³ 3 1 Yes Yes Yes No DB07030 364.7 2 5 8 8 2 2.7 6 0.00755 mg/mL 2.64 -4.7 3 -1.3 -1 6 2 121.45 Å² 7 89.32 m³·mol^-1 34.28 Å³ 2 1 Yes Yes No No DB04058 208.2 3 3 6 5 1 0.5 4 1.84 mg/mL 0.56 -2 3.96 -2.6 -1 3 3 92.42 Å² 4 53.24 m³·mol^-1 20.45 Å³ 1 1 Yes Yes No No DB02053 230.1 5 7 11 8 0 -3.9 6 19.3 mg/mL -3.1 -1.1 1.49 -3.5 -2 7 5 144.52 Å² 6 42.26 m³·mol^-1 17.75 Å³ 0 1 Yes No No No DB08489 456.6 4 4 9 8 3 2.5 6 0.0139 mg/mL 2.66 -4.5 8.9 -0.71 0 4 4 112.46 Å² 6 126.81 m³·mol^-1 50.08 Å³ 3 1 Yes Yes No Yes DB03702 570.6 4 7 16 11 2 3.0 12 0.00627 mg/mL 2.08 -5 3.08 -1 -1 7 4 161.98 Å² 12 135.51 m³·mol^-1 54.27 Å³ 2 0 No No No No DB04265 309.3 7 8 12 10 1 -3.4 5 227.0 mg/mL -3.6 -0.13 3 -0.38 -1 9 7 176.78 Å² 5 63.78 m³·mol^-1 27.82 Å³ 1 1 No No No No DB09190 295.4 1 0 5 2 3 3.5 5 0.000693 mg/mL 4.08 -5.6 10.54 1 2 1 21.26 Å² 5 91.84 m³·mol^-1 34.98 Å³ 3 1 Yes Yes Yes No DB07054 465.4 3 3 10 7 3 4.3 10 0.0255 mg/mL 4.37 -4.3 13.22 8.7 1 7 3 82.54 Å² 10 116.96 m³·mol^-1 45.07 Å³ 3 1 Yes Yes No Yes DB13748 174.2 4 2 7 6 0 -3.8 6 20.6 mg/mL -3.2 -0.93 2.41 12.41 1 6 5 125.22 Å² 7 53.92 m³·mol^-1 17.79 Å³ 1 1 Yes No No No DB03656 395.4 1 7 8 11 2 1.1 6 0.0238 mg/mL 1.95 -4.2 3.41 -1 -1 8 1 140.68 Å² 5 95.5 m³·mol^-1 37.35 Å³ 2 1 Yes Yes No No DB03483 804.6 9 12 26 16 3 0.1 18 0.0267 mg/mL 0.83 -4.5 0.19 -4 12 9 282.75 Å² 18 180.5 m³·mol^-1 70.49 Å³ 3 0 No No No Yes DB07448 361.4 3 4 11 5 2 -0.3 9 0.0709 mg/mL 1.5 -3.7 -0.057 9.92 -1 5 3 100.62 Å² 9 97.68 m³·mol^-1 37.12 Å³ 2 1 Yes Yes No No DB02086 415.3 2 2 6 2 4 6.3 4 0.000287 mg/mL 6.59 -6.2 8.04 -6.4 1 2 2 40.46 Å² 4 105.86 m³·mol^-1 40.54 Å³ 4 1 No No No No DB07149 275.3 2 3 3 6 3 0.1 3 0.444 mg/mL 0.12 -2.8 10.76 4.16 0 4 3 96.69 Å² 3 73.3 m³·mol^-1 27.43 Å³ 3 1 Yes Yes No No DB06908 438.9 1 3 9 6 4 4.8 8 0.0148 mg/mL 5.08 -4.5 4.02 0.37 -1 4 1 77.49 Å² 8 128.8 m³·mol^-1 46.95 Å³ 4 1 No Yes No Yes DB07380 259.2 1 2 5 3 1 2.4 5 0.027 mg/mL 2.36 -4 11.1 -1.1 0 2 1 46.17 Å² 5 59.12 m³·mol^-1 22.47 Å³ 1 1 Yes Yes No No DB03508 148.2 0 0 7 3 0 0.1 7 25.3 mg/mL 0.39 -0.77 -3.7 0 3 0 27.69 Å² 7 39.85 m³·mol^-1 17.62 Å³ 0 1 Yes No Yes No DB02995 100.2 1 0 0 1 1 1.1 0 0.074 mg/mL 1.17 -3.3 10.45 1 0 1 27.64 Å² 0 42.23 m³·mol^-1 12.76 Å³ 1 1 Yes No Yes No DB15573 136.2 0 0 0 0 2 2.8 0 0.158 mg/mL 2.8 -2.9 0 0 0 0 Å² 0 44.72 m³·mol^-1 17.22 Å³ 2 1 Yes No Yes No DB08444 420.3 0 4 4 6 4 4.0 5 0.00666 mg/mL 4.07 -4.8 10.27 1.91 0 4 1 87.48 Å² 4 107.67 m³·mol^-1 38.07 Å³ 4 1 Yes Yes No No DB04758 555.6 5 5 16 12 3 0.2 13 0.0212 mg/mL -1 -4.4 9.65 11.4 1 7 7 213.12 Å² 13 157.03 m³·mol^-1 57.15 Å³ 3 0 No No No Yes DB11268 138.1 2 3 3 3 1 0.6 1 14.3 mg/mL 1.08 -0.99 7.46 -6.3 0 3 2 57.53 Å² 1 36.6 m³·mol^-1 12.87 Å³ 1 1 Yes No No No DB01777 1009.9 10 15 36 26 5 -3.3 27 2.1 mg/mL -3.6 -2.7 0.83 4.89 -4 17 11 391.45 Å² 27 234.75 m³·mol^-1 96.72 Å³ 5 0 No No No Yes DB08435 316.4 1 3 12 3 1 4.9 10 0.003 mg/mL 5.46 -5 4.66 -5 -1 3 1 54.37 Å² 11 98.45 m³·mol^-1 37.87 Å³ 1 0 No Yes No No DB08332 296.3 1 2 4 4 4 2.5 3 0.0144 mg/mL 3.31 -4.3 4.12 -4.9 -1 4 1 55.76 Å² 3 80.24 m³·mol^-1 30.86 Å³ 4 1 Yes Yes No No DB03534 378.5 1 2 7 6 3 1.6 5 0.0346 mg/mL 1.58 -4 2.58 0 3 1 71.57 Å² 5 112.92 m³·mol^-1 42.28 Å³ 3 1 Yes Yes No No DB02845 80.0 1 2 1 2 0 -1.1 0 691.0 mg/mL -1.2 0.94 2.31 -1 2 1 37.3 Å² 0 15.95 m³·mol^-1 6.18 Å³ 0 1 Yes No Yes No DB07720 208.7 1 1 1 2 3 2.1 1 0.467 mg/mL 1.84 -2.6 10.54 1 2 1 24.92 Å² 1 57.39 m³·mol^-1 22.07 Å³ 3 1 Yes Yes Yes No DB07646 215.4 1 1 11 2 0 4.8 10 0.000284 mg/mL 3.5 -5.9 4.17 0 1 0 26.88 Å² 10 68.11 m³·mol^-1 28.95 Å³ 0 1 Yes Yes Yes No DB13861 835.2 7 8 21 12 1 -1.5 13 0.445 mg/mL -1.3 -3.3 11.73 -1.7 0 9 7 188.89 Å² 13 153.59 m³·mol^-1 62.41 Å³ 1 0 No No No No DB13376 99.1 1 2 0 3 1 -1.0 0 228.0 mg/mL -0.99 0.36 9.9 -7.2 0 2 1 46.17 Å² 0 22.28 m³·mol^-1 8.82 Å³ 1 1 Yes No No No DB11424 511.2 2 2 8 5 2 6.6 6 0.00139 mg/mL 6.12 -5.6 9.02 -5.2 0 3 2 67.43 Å² 6 96.63 m³·mol^-1 37.68 Å³ 2 0 No No No No DB04229 511.6 5 8 27 13 0 -8.4 20 0.391 mg/mL -6 -3.1 2.42 8.9 -2 11 7 179.82 Å² 20 124.84 m³·mol^-1 51.79 Å³ 0 0 No No No No DB03407 155.1 2 4 2 5 1 1.0 0 7.76 mg/mL 1.31 -1.3 7.17 -6.4 0 4 2 86.28 Å² 1 37.34 m³·mol^-1 13.07 Å³ 1 1 Yes No No No DB03430 149.1 2 3 3 3 1 0.6 2 8.37 mg/mL 0.65 -1.2 9.46 -4.2 0 3 2 64.25 Å² 1 39.66 m³·mol^-1 14.53 Å³ 1 1 Yes No No No DB04369 87.9 1 1 1 3 1 -0.5 0 675.0 mg/mL 0.77 0.89 8.98 -4.8 0 3 1 38.69 Å² 0 14.69 m³·mol^-1 8.26 Å³ 1 1 Yes No Yes No DB03336 439.4 2 5 7 8 3 3.7 6 0.0434 mg/mL 2.46 -4 4.92 7.04 0 7 2 109.83 Å² 7 108.4 m³·mol^-1 41.6 Å³ 3 1 Yes Yes No Yes DB08450 352.4 1 4 3 6 5 4.0 3 0.0069 mg/mL 4.47 -4.7 14.1 2.94 0 5 2 79.38 Å² 3 115.09 m³·mol^-1 38.35 Å³ 5 1 Yes Yes No No DB04492 301.3 5 7 9 10 1 -3.5 4 42.9 mg/mL -4.9 -0.85 -2 -1.4 -1 8 5 162.62 Å² 4 57.02 m³·mol^-1 26.11 Å³ 1 1 Yes No No No DB01897 466.5 1 3 3 9 6 8.1 3 0.00281 mg/mL 2.28 -5.2 10.01 -0.54 1 5 2 105.68 Å² 4 151.03 m³·mol^-1 48.48 Å³ 6 1 Yes No No No DB03704 216.3 2 3 13 3 0 3.3 11 0.214 mg/mL 3.04 -3 4.95 -2 -1 3 2 57.53 Å² 11 60.61 m³·mol^-1 26.85 Å³ 0 1 Yes Yes No No DB08620 252.7 0 2 2 4 2 2.1 3 0.458 mg/mL 2.06 -2.7 1.62 0 4 0 52.28 Å² 2 67.05 m³·mol^-1 24.48 Å³ 2 1 Yes Yes No No DB08273 435.2 2 6 9 8 1 3.8 8 0.0395 mg/mL 2.49 -4.1 4.42 -1.8 -2 6 2 135.28 Å² 9 102.33 m³·mol^-1 35.41 Å³ 1 1 Yes Yes No No DB01516 225.3 1 0 5 4 1 1.5 5 0.479 mg/mL 1.33 -2.7 10 1 4 1 53.71 Å² 5 63.09 m³·mol^-1 24.93 Å³ 1 1 Yes Yes No No DB02949 634.5 3 5 11 9 8 4.6 8 1.05 mg/mL -2.5 -2.8 3.14 10.31 -1 8 3 109.48 Å² 8 174.59 m³·mol^-1 70.76 Å³ 8 1 No No No Yes DB07139 277.3 1 4 5 5 2 2.8 4 0.00483 mg/mL 3.55 -4.8 4.41 -8.3 -1 4 1 83.12 Å² 5 71.26 m³·mol^-1 27.53 Å³ 2 1 Yes Yes No No DB03525 229.2 3 3 4 5 2 0.6 2 2.94 mg/mL 0.4 -1.9 1.19 4.01 -2 4 3 78.79 Å² 2 57.02 m³·mol^-1 20.77 Å³ 2 1 Yes Yes No No DB02024 150.2 1 2 4 2 1 1.6 3 1.7 mg/mL 2.06 -2 4.73 -1 2 1 37.3 Å² 3 41.97 m³·mol^-1 15.94 Å³ 1 1 Yes No Yes No DB07187 324.7 0 4 2 6 3 3.9 2 0.0516 mg/mL 2.23 -3.8 8.5 -3.1 0 4 1 88.74 Å² 2 76.66 m³·mol^-1 30.1 Å³ 3 1 Yes Yes No No DB01766 215.2 2 2 4 3 2 -0.1 3 0.201 mg/mL -0.19 -3 2.61 9.44 0 3 2 63.32 Å² 3 61.57 m³·mol^-1 23.17 Å³ 2 1 Yes Yes No No DB07087 276.4 2 2 4 3 3 2.9 2 0.0558 mg/mL 2.84 -3.7 9.47 -2.8 0 3 2 49.69 Å² 2 78.43 m³·mol^-1 31.16 Å³ 3 1 Yes Yes No No DB01613 302.1 0 8 7 16 0 1.4 11 0.195 mg/mL 1.23 -3.2 -5.5 0 12 0 220.2 Å² 11 53.25 m³·mol^-1 20.27 Å³ 0 0 No Yes No No DB07012 201.2 1 3 0 6 3 1.4 0 0.42 mg/mL -0.22 -2.7 11.06 5.13 0 4 3 96.16 Å² 0 55.1 m³·mol^-1 19.36 Å³ 3 1 Yes Yes No No DB08393 331.4 2 3 6 5 4 3.8 5 0.0619 mg/mL 3.17 -3.7 15.57 2.17 0 4 2 71.18 Å² 5 98.47 m³·mol^-1 35.14 Å³ 4 1 Yes Yes No No DB01810 408.4 2 4 13 7 2 2.8 9 0.0017 mg/mL 3.65 -5.4 13.43 -4 0 4 2 101.57 Å² 11 112.82 m³·mol^-1 42.29 Å³ 2 1 Yes Yes No No DB03590 190.2 2 4 4 6 0 -4.1 6 14.1 mg/mL -5.5 -1.1 1.85 9.83 0 6 4 126.64 Å² 6 43.64 m³·mol^-1 18.93 Å³ 0 1 Yes No No No DB02079 91.1 2 2 3 4 0 -3.3 2 526.0 mg/mL -2.2 0.76 3.16 4.52 -1 4 2 72.55 Å² 2 18.42 m³·mol^-1 7.61 Å³ 0 1 Yes No No No DB12300 199.2 0 2 1 3 2 3.3 1 0.013 mg/mL 3.56 -4.2 0 2 0 45.82 Å² 2 58.52 m³·mol^-1 20.49 Å³ 2 1 Yes Yes No No DB07023 384.2 3 3 9 9 3 -0.1 9 0.162 mg/mL 2.21 -3.4 14.65 11.23 1 8 3 142.28 Å² 8 96.08 m³·mol^-1 40.43 Å³ 3 1 Yes Yes No Yes DB01983 192.0 5 5 10 6 0 -3.4 6 2.83 mg/mL -5 -1.9 1.9 9.53 -1 6 5 124.01 Å² 6 40.88 m³·mol^-1 19.64 Å³ 0 1 Yes No No No DB06923 249.3 1 0 2 3 3 3.0 1 0.00586 mg/mL 3.07 -4.6 14.95 11.21 1 2 3 65.66 Å² 2 88.87 m³·mol^-1 29.14 Å³ 3 1 Yes Yes No No DB13698 60.0 0 3 0 3 0 1.4 0 75.1 mg/mL 0.25 -0.35 6.05 -1 3 0 63.19 Å² 0 31.17 m³·mol^-1 3.52 Å³ 0 1 Yes No No No DB07302 296.4 2 3 16 3 0 5.3 13 0.00322 mg/mL 5.19 -5 4.68 -1.6 -1 3 2 57.53 Å² 14 90.03 m³·mol^-1 37.23 Å³ 0 0 No Yes No No DB07668 249.3 2 3 7 4 1 2.7 4 0.752 mg/mL 2.01 -2.5 3.82 4.85 -1 4 2 60.77 Å² 5 73.32 m³·mol^-1 27.91 Å³ 1 1 Yes Yes No No DB08515 279.3 2 3 4 5 3 0.1 3 2.09 mg/mL 0.22 -2.1 10.76 -2.1 0 4 2 75.63 Å² 3 73.39 m³·mol^-1 28.77 Å³ 3 1 Yes Yes No No DB07965 368.5 1 4 5 8 4 2.0 6 0.494 mg/mL 2.19 -2.9 16.53 8.33 1 7 1 85.9 Å² 5 107.46 m³·mol^-1 41.42 Å³ 4 1 Yes Yes No No DB04877 704.9 0 2 7 9 9 6.0 7 0.00323 mg/mL 6.21 -5.3 15.56 8.53 2 5 2 99.89 Å² 7 203.68 m³·mol^-1 9 0 No No No Yes DB04476 153.1 3 3 3 4 1 0.6 1 6.71 mg/mL 0.87 -1.4 8.32 -1.9 0 3 3 83.55 Å² 1 39.1 m³·mol^-1 14.14 Å³ 1 1 Yes No No No DB08454 301.3 1 3 3 5 4 4.1 3 0.0157 mg/mL 4.8 -4.3 11.96 4 0 4 2 66.49 Å² 3 102.16 m³·mol^-1 33.54 Å³ 4 1 Yes Yes No No DB07209 310.4 2 4 16 4 0 3.2 14 0.0308 mg/mL 4.17 -4 4.39 -2.9 -1 4 2 74.6 Å² 14 90.52 m³·mol^-1 35.77 Å³ 0 1 Yes Yes No No DB02048 112.1 2 2 0 5 1 -1.9 1 13.5 mg/mL -1.3 -1 8.93 1 3 2 82.32 Å² 0 50.88 m³·mol^-1 10.24 Å³ 1 1 Yes No No No DB03337 346.4 3 1 7 6 3 2.9 4 0.021 mg/mL 2.93 -4.2 11.81 11.19 1 3 4 100.23 Å² 5 113.97 m³·mol^-1 36.12 Å³ 3 1 Yes Yes No No DB04685 472.5 0 2 7 6 5 6.6 7 0.00117 mg/mL 5.18 -5.6 9.46 -4 0 4 1 67.87 Å² 7 129.16 m³·mol^-1 48.78 Å³ 5 1 No Yes No Yes DB07458 438.5 1 2 5 6 6 3.6 5 0.00428 mg/mL 1.32 -5 5.34 9.36 1 4 2 73.62 Å² 5 129.74 m³·mol^-1 48.68 Å³ 6 1 Yes Yes No No DB02214 330.3 4 8 9 12 2 0.0 5 16.4 mg/mL -4.8 -1.3 6.92 -3 -1 8 7 188.53 Å² 5 79.65 m³·mol^-1 28.89 Å³ 2 1 No No No No DB13784 427.6 1 1 10 5 4 3.5 9 0.0327 mg/mL 3.52 -4.1 15.12 7.87 1 5 1 39.18 Å² 9 126.75 m³·mol^-1 49.06 Å³ 4 1 Yes Yes Yes Yes DB02740 203.2 1 2 5 3 2 2.1 4 0.356 mg/mL 2.6 -2.8 4.86 -1 2 2 53.09 Å² 4 57.65 m³·mol^-1 22.03 Å³ 2 1 Yes Yes No No DB13785 236.3 2 2 6 4 2 0.5 4 97.1 mg/mL 0.61 -0.39 14 7.65 1 4 2 46.94 Å² 4 68.79 m³·mol^-1 26.77 Å³ 2 1 Yes Yes No No DB08216 298.3 2 3 6 5 2 4.5 4 0.00827 mg/mL 5.28 -4.6 3.36 0.29 -1 5 2 82.25 Å² 4 88.28 m³·mol^-1 32.07 Å³ 2 1 No Yes No No DB03388 434.3 1 3 7 4 3 6.2 5 0.000276 mg/mL 6.13 -6.2 3.56 -3.2 -1 3 1 57.61 Å² 5 112.55 m³·mol^-1 42.65 Å³ 3 1 No No No No DB07659 446.3 5 5 17 9 2 0.4 12 0.211 mg/mL 0.68 -3.3 12.51 10.2 1 6 5 144.99 Å² 12 116.62 m³·mol^-1 48.87 Å³ 2 1 Yes Yes No No DB03178 361.3 3 5 4 11 4 -0.1 2 2.25 mg/mL -1 -2.2 1.71 3.01 -1 8 4 153.45 Å² 2 79.27 m³·mol^-1 31.28 Å³ 4 1 Yes No No No DB13369 354.5 1 2 8 4 3 3.6 7 0.000375 mg/mL -0.78 -6 11.05 -4.5 1 2 1 46.53 Å² 7 114.25 m³·mol^-1 39.46 Å³ 3 1 Yes No No Yes DB02893 149.2 2 2 5 3 0 -2.3 4 23.9 mg/mL -2.2 -0.8 2.53 9.5 0 3 2 63.32 Å² 4 37.59 m³·mol^-1 15.46 Å³ 0 1 Yes No No No DB07174 385.5 2 3 6 8 3 1.9 6 0.371 mg/mL 1.8 -3 17.25 7.77 1 7 2 116.59 Å² 6 109.74 m³·mol^-1 42.41 Å³ 3 1 Yes Yes No Yes DB02408 202.3 4 2 9 4 1 0.4 7 46.8 mg/mL 0.48 -0.64 11.2 9.33 2 4 4 78.51 Å² 7 55.43 m³·mol^-1 23.67 Å³ 1 1 Yes Yes No No DB07988 427.4 3 4 9 7 2 2.0 5 0.0126 mg/mL 2.17 -4.5 6.3 -1.4 -1 4 4 96.01 Å² 5 89.78 m³·mol^-1 34.27 Å³ 2 1 Yes Yes No No DB03383 443.9 2 3 8 6 4 3.7 5 0.0223 mg/mL 2.47 -4.3 14.05 -1.8 0 3 3 85.43 Å² 5 116.56 m³·mol^-1 44.75 Å³ 4 1 Yes Yes No No DB09305 253.3 0 0 0 3 4 1.8 0 2.7 mg/mL 2.69 -2 6.92 1 2 0 11.41 Å² 0 78.91 m³·mol^-1 29.05 Å³ 4 1 Yes Yes Yes No DB01506 175.3 1 0 1 1 2 2.3 1 0.0573 mg/mL 2.82 -3.5 10.05 1 1 1 26.02 Å² 1 55.44 m³·mol^-1 20.69 Å³ 2 1 Yes Yes Yes No DB03133 294.3 4 5 6 7 3 -0.5 2 20.4 mg/mL -0.76 -1.2 11.23 4.85 0 6 5 118.83 Å² 2 72.53 m³·mol^-1 29.76 Å³ 3 1 Yes No No No DB03220 323.4 2 3 7 5 3 2.5 6 0.0202 mg/mL 2.55 -4.2 13.81 3.23 0 3 2 81.14 Å² 6 93.42 m³·mol^-1 35.35 Å³ 3 1 Yes Yes No Yes DB04633 201.4 3 0 11 3 0 0.9 11 0.881 mg/mL 0.43 -2.4 11.1 3 3 3 36.09 Å² 11 63.89 m³·mol^-1 27.1 Å³ 0 1 Yes Yes No No DB03501 566.3 8 12 17 19 3 -4.3 9 15.0 mg/mL -5 -1.6 1.73 -3.6 -2 14 9 291.54 Å² 9 106.46 m³·mol^-1 45.05 Å³ 3 0 No No No Yes DB07390 337.4 3 4 9 7 2 1.5 5 0.0646 mg/mL 1.81 -3.7 7.23 -2.8 0 3 4 94.62 Å² 5 89.38 m³·mol^-1 33.91 Å³ 2 1 Yes Yes No No DB07404 434.3 5 7 11 7 3 1.1 6 0.117 mg/mL 2.75 -3.6 0.69 -5.2 -3 7 5 135.29 Å² 6 109.55 m³·mol^-1 40.86 Å³ 3 1 Yes Yes No Yes DB03056 168.3 1 0 1 2 2 1.2 1 14.8 mg/mL 0.68 -1.1 10.75 2 2 1 15.27 Å² 1 52.29 m³·mol^-1 20.83 Å³ 2 1 Yes Yes Yes No DB09244 226.3 1 0 0 2 4 2.2 0 0.107 mg/mL 3.1 -3.3 8.38 1 1 1 16.96 Å² 0 70.42 m³·mol^-1 27.27 Å³ 4 1 Yes Yes Yes No DB02957 368.2 5 9 10 13 2 -1.8 5 8.61 mg/mL -2.9 -1.6 1.21 -3.7 -3 10 6 203.16 Å² 5 70.74 m³·mol^-1 29.65 Å³ 2 0 No No No No DB08721 473.3 1 2 15 8 3 3.1 14 0.0297 mg/mL 3.66 -4.2 15.12 2.73 0 6 1 95.54 Å² 14 117.24 m³·mol^-1 50.29 Å³ 3 1 Yes Yes No Yes DB04765 392.3 6 9 15 11 1 -3.7 10 0.77 mg/mL -4.3 -2.7 1 10.2 -3 10 6 186.51 Å² 10 87.49 m³·mol^-1 35.5 Å³ 1 1 No No No No DB03896 258.0 5 8 9 10 0 -4.2 4 -1.9 0.89 -3 8 5 170.82 Å² 4 36.4 m³·mol^-1 14.67 Å³ 0 1 Yes No No No DB03918 241.2 6 5 5 8 2 -0.8 2 -2.7 13.52 5.41 0 8 6 132 Å² 2 68.43 m³·mol^-1 23.52 Å³ 2 1 No No No No DB03488 568.3 7 11 16 18 3 -3.3 9 21.7 mg/mL -4.1 -1.4 1.73 -3 -2 13 8 271.31 Å² 9 104.76 m³·mol^-1 45.31 Å³ 3 0 No No No Yes DB03787 331.2 4 6 8 10 2 -1.9 5 4.7 mg/mL -3.4 -1.8 1.76 5.68 -3 8 4 150.57 Å² 5 73.17 m³·mol^-1 28.81 Å³ 2 1 Yes No No No DB03171 255.2 2 3 7 5 2 0.8 5 1.59 mg/mL 1.91 -2.2 1.8 -2 3 3 82.55 Å² 5 64.19 m³·mol^-1 24.68 Å³ 2 1 Yes Yes No No DB13683 272.4 0 1 7 3 2 4.1 7 0.0655 mg/mL 3.92 -3.6 8.64 1 3 0 25.36 Å² 7 83.57 m³·mol^-1 32.99 Å³ 2 1 Yes Yes Yes No DB13644 142.2 0 2 1 3 1 1.8 0 1.9 mg/mL 0.24 -1.9 8.09 -3.2 0 1 2 41.13 Å² 0 39.78 m³·mol^-1 13.76 Å³ 1 1 Yes No No No DB04654 155.2 1 1 4 2 1 0.8 4 1.98 mg/mL 0.8 -1.9 15.52 10.26 1 2 1 29.1 Å² 4 45.93 m³·mol^-1 18.49 Å³ 1 1 Yes No Yes No DB03824 259.1 1 0 0 1 2 1.9 0 0.0981 mg/mL 2.5 -3.4 9.21 1 1 1 12.03 Å² 0 55.98 m³·mol^-1 21.12 Å³ 2 1 Yes Yes Yes No DB02217 410.3 2 5 5 10 4 1.3 3 4.43 mg/mL 0.97 -2 0.65 -3.9 -1 8 3 134.63 Å² 3 93.93 m³·mol^-1 35.97 Å³ 4 1 Yes Yes No No DB13635 367.4 1 2 7 6 3 3.1 5 0.0501 mg/mL 3.4 -3.9 13.05 7.11 1 4 1 61.88 Å² 5 106.76 m³·mol^-1 40.26 Å³ 3 1 Yes Yes No No DB14127 383.4 3 5 13 6 2 3.0 10 0.00358 mg/mL 3.29 -5 3.98 -1.6 -2 5 3 103.7 Å² 10 104.54 m³·mol^-1 41.61 Å³ 2 1 Yes Yes No No DB02283 201.2 2 3 5 4 1 1.3 4 4.39 mg/mL -0.068 -1.7 -1.1 4.66 -1 4 2 66.4 Å² 4 50.94 m³·mol^-1 19.83 Å³ 1 1 Yes Yes No No DB01615 326.5 0 1 4 3 3 3.9 4 0.0122 mg/mL 3.85 -4.4 16.06 8.32 1 3 0 23.55 Å² 4 98.91 m³·mol^-1 36.79 Å³ 3 1 Yes Yes Yes No DB04385 242.2 4 4 5 7 2 -0.7 2 208.0 mg/mL -2.6 -0.07 12.55 1.79 0 6 4 116.25 Å² 2 58.19 m³·mol^-1 23.03 Å³ 2 1 Yes No No No DB02821 134.1 2 2 3 5 0 -3.0 4 308.0 mg/mL -3.7 0.36 2.24 9.46 0 5 3 98.57 Å² 4 30.98 m³·mol^-1 12.91 Å³ 0 1 Yes No No No DB13840 329.5 1 1 6 3 3 3.5 5 0.000583 mg/mL -0.56 -5.8 13.97 -3.3 1 2 1 23.47 Å² 5 110.71 m³·mol^-1 37.44 Å³ 3 1 Yes No Yes No DB04723 239.3 3 2 6 5 1 0.1 5 0.201 mg/mL -0.049 -3.1 3.74 11.16 0 5 4 101.7 Å² 4 65.82 m³·mol^-1 24.36 Å³ 1 1 Yes Yes No No DB14081 959.1 12 13 22 19 8 0.1 10 0.798 mg/mL -0.54 -3.1 11.75 -3.6 0 18 12 315.21 Å² 10 232.55 m³·mol^-1 102.07 Å³ 8 0 No No No Yes DB03427 347.4 5 6 16 9 0 -3.2 11 0.905 mg/mL -3.5 -2.6 1.94 9.15 -1 7 6 158.82 Å² 11 82.62 m³·mol^-1 33.47 Å³ 0 0 No No No No DB02260 216.2 2 5 11 5 0 0.0 9 2.23 mg/mL 1.09 -2 4.31 -7.4 -2 5 2 91.67 Å² 9 51.78 m³·mol^-1 22.51 Å³ 0 1 Yes Yes No No DB04584 163.2 2 2 3 3 1 1.4 1 0.5 mg/mL -1.3 -2.5 2.83 7.73 0 3 2 63.32 Å² 2 46.68 m³·mol^-1 16.67 Å³ 1 1 Yes No No No DB08707 322.7 1 3 2 5 4 3.5 2 0.0621 mg/mL 3.84 -3.7 16.54 4.08 0 4 1 77.83 Å² 2 89.47 m³·mol^-1 32.66 Å³ 4 1 Yes Yes No No DB07328 403.5 4 3 10 9 3 0.0 7 0.317 mg/mL 0.2 -3.1 12.79 9.45 2 5 4 125.79 Å² 7 109.06 m³·mol^-1 43.47 Å³ 3 1 Yes Yes No Yes DB08571 210.2 4 4 5 6 1 -0.4 2 2.82 mg/mL -0.26 -1.9 4.65 2.16 -1 5 4 112.65 Å² 2 54.86 m³·mol^-1 19.97 Å³ 1 1 Yes Yes No No DB04237 163.2 4 3 9 4 0 -1.8 6 291.0 mg/mL -2.5 0.25 15.44 9.63 1 4 4 86.71 Å² 6 42.95 m³·mol^-1 17.91 Å³ 0 1 Yes No No No DB07693 399.1 2 2 4 3 2 4.5 2 0.00213 mg/mL 5.33 -5.3 6.72 -3.2 -1 2 2 49.33 Å² 2 88.9 m³·mol^-1 33.24 Å³ 2 1 No Yes No No DB02895 162.3 0 1 3 1 0 0.6 4 5.26 mg/mL 0.21 -1.5 8.36 -6.6 0 1 1 17.07 Å² 4 47.19 m³·mol^-1 17.72 Å³ 0 1 Yes No Yes No DB07244 355.4 3 2 5 5 3 3.6 5 0.0074 mg/mL 3.63 -4.7 17.36 7.79 1 5 3 89.85 Å² 5 101.98 m³·mol^-1 36.59 Å³ 3 1 Yes Yes No No DB07689 436.5 3 6 7 11 4 0.4 6 0.169 mg/mL 0.11 -3.4 15.87 3.06 0 9 3 162.24 Å² 6 121.65 m³·mol^-1 46.04 Å³ 4 1 Yes Yes No Yes DB01779 172.1 4 5 8 6 0 -2.8 4 30.7 mg/mL -2 -0.75 1.13 -3 -2 5 4 107.22 Å² 4 31.39 m³·mol^-1 13.29 Å³ 0 1 Yes No No No DB07696 245.3 1 3 8 6 0 0.5 7 2.18 mg/mL 0.75 -2 13.48 -7 0 3 1 81.7 Å² 7 59.73 m³·mol^-1 24.88 Å³ 0 1 Yes Yes No No DB02962 118.1 0 1 0 2 2 1.4 0 17.0 mg/mL 1.26 -0.84 12.25 5.79 0 1 1 28.68 Å² 0 34.97 m³·mol^-1 12.21 Å³ 2 1 Yes No Yes No DB03304 179.2 2 2 1 6 2 -0.1 1 2.93 mg/mL -1.2 -1.8 11.04 8.6 1 4 4 109.29 Å² 1 48.67 m³·mol^-1 17.44 Å³ 2 1 Yes No No No DB02586 208.3 0 2 0 2 3 3.1 0 0.0248 mg/mL 3.32 -3.9 5.59 0 2 0 25.78 Å² 0 63.98 m³·mol^-1 23.5 Å³ 3 1 Yes Yes Yes No DB07104 284.4 2 1 8 4 2 1.9 7 0.0152 mg/mL 2.38 -4.3 14.76 9.99 1 3 2 64.35 Å² 7 84.81 m³·mol^-1 32.48 Å³ 2 1 Yes Yes No No DB03069 535.3 8 11 15 18 3 -5.3 8 22.3 mg/mL -4.9 -1.4 1.7 4.33 -2 14 8 280.59 Å² 8 102.47 m³·mol^-1 43.92 Å³ 3 0 No No No Yes DB02044 177.2 2 0 3 3 1 -0.2 3 0.724 mg/mL 0.17 -2.4 12.16 2 3 3 61.9 Å² 3 64.92 m³·mol^-1 20.49 Å³ 1 1 Yes Yes No No DB02528 207.2 1 5 4 8 2 -1.5 4 5.13 mg/mL -2 -1.6 8.34 7.44 1 6 2 115.37 Å² 4 63.46 m³·mol^-1 19.59 Å³ 2 1 Yes No No No DB13788 435.0 0 0 8 3 4 5.6 8 0.000652 mg/mL 6.34 -5.8 7.93 1 3 0 15.71 Å² 8 130.44 m³·mol^-1 48.99 Å³ 4 1 No No Yes Yes DB07464 267.0 5 6 10 7 1 0.2 5 0.68 mg/mL 1.25 -2.6 2.76 -0.97 -1 6 5 127.09 Å² 5 61.66 m³·mol^-1 25.96 Å³ 1 1 Yes Yes No No DB07616 344.4 3 4 6 5 3 4.6 4 0.00591 mg/mL 5.18 -4.8 3.39 2.38 -1 5 3 82.45 Å² 4 88.48 m³·mol^-1 34.21 Å³ 3 1 No Yes No No DB03941 192.3 1 1 7 1 1 5.0 6 0.0114 mg/mL 4.85 -4.2 10.31 -5.4 0 1 1 20.23 Å² 6 60.69 m³·mol^-1 24.33 Å³ 1 1 Yes Yes Yes No DB08345 345.4 2 5 6 9 4 2.1 7 0.0591 mg/mL 1.68 -3.8 11.85 7.29 1 7 3 119.61 Å² 6 109.08 m³·mol^-1 35.43 Å³ 4 1 Yes Yes No Yes DB04624 414.4 4 7 11 8 3 2.8 7 0.159 mg/mL 3 -3.4 9.21 -2.7 0 7 4 141.36 Å² 7 107.78 m³·mol^-1 42.57 Å³ 3 1 Yes Yes No Yes DB04278 400.5 5 3 14 9 1 0.3 11 0.0543 mg/mL -0.63 -3.9 10.05 10.76 1 6 6 151.7 Å² 10 105.92 m³·mol^-1 43.87 Å³ 1 1 No No No No DB04332 208.3 1 1 12 5 0 -1.0 11 31.8 mg/mL -0.71 -0.82 15.12 -2.7 0 5 1 57.15 Å² 11 52.44 m³·mol^-1 23.96 Å³ 0 1 Yes No No No DB14526 189.1 1 7 3 7 0 1.7 5 2.01 mg/mL -1.3 -2.2 3.05 -4.2 -3 7 1 140.62 Å² 5 68.14 m³·mol^-1 14.23 Å³ 0 1 Yes No No No DB02257 262.0 2 4 7 6 0 -1.2 4 16.7 mg/mL -0.71 -1.2 1.49 -4.6 -2 4 2 87.07 Å² 4 44.46 m³·mol^-1 18.25 Å³ 0 1 Yes No No No DB02666 459.3 8 11 17 16 2 -7.2 10 10.0 mg/mL -3.7 -1.7 1.22 -2.8 -3 13 8 246.86 Å² 10 89.7 m³·mol^-1 39 Å³ 2 0 No No No No DB01803 120.2 0 0 3 1 0 0.5 2 0.0511 mg/mL -3.6 -3.5 9.7 -9.8 1 0 1 0 Å² 2 48.38 m³·mol^-1 14.66 Å³ 0 1 Yes No Yes No DB04715 306.4 1 3 5 5 4 2.7 5 0.0165 mg/mL 2.63 -4.3 15.98 4.3 0 4 1 59.29 Å² 5 101.64 m³·mol^-1 33.91 Å³ 4 1 Yes Yes No No DB02763 199.2 1 4 3 5 1 1.4 1 0.116 mg/mL 1.66 -3.2 2.19 -2 4 2 83.12 Å² 2 48.65 m³·mol^-1 17.38 Å³ 1 1 Yes No No No DB03997 221.2 3 4 7 7 1 -4.5 5 28.3 mg/mL -2.9 -0.89 1.59 9.67 -1 5 4 121.46 Å² 5 48.5 m³·mol^-1 19.41 Å³ 1 1 Yes No No No DB02611 370.4 4 4 8 7 3 2.2 5 0.104 mg/mL 1.03 -3.6 8.17 9.67 1 5 4 107.89 Å² 5 99.72 m³·mol^-1 38.6 Å³ 3 1 Yes Yes No No DB03898 201.6 3 3 4 4 1 -1.4 2 2.01 mg/mL -1.2 -2 1.28 8.85 0 4 3 83.55 Å² 2 47.15 m³·mol^-1 18.36 Å³ 1 1 Yes No No No DB07088 372.5 2 2 9 7 3 1.2 6 0.18 mg/mL 0.76 -3.3 15.21 11.48 1 5 3 108.51 Å² 7 113.5 m³·mol^-1 41.47 Å³ 3 1 Yes Yes No Yes DB07487 225.2 1 2 3 3 2 1.3 2 0.645 mg/mL 1.6 -2.6 2.19 -4.9 -1 3 0 49.36 Å² 2 57.51 m³·mol^-1 22.81 Å³ 2 1 Yes Yes No No DB07246 404.4 3 4 8 7 2 1.5 7 0.0258 mg/mL 1.58 -4.2 8.6 1.86 0 5 3 118.72 Å² 7 88.59 m³·mol^-1 34.11 Å³ 2 1 Yes Yes No No DB08521 377.4 0 3 3 4 4 3.2 4 0.0384 mg/mL 3.14 -4 11.91 5.16 0 3 1 58.64 Å² 4 116.31 m³·mol^-1 40 Å³ 4 1 Yes Yes No No DB08334 265.3 1 2 5 4 2 3.5 4 0.0476 mg/mL 3.79 -3.8 7.97 1.57 0 3 1 58.89 Å² 4 69.01 m³·mol^-1 26.83 Å³ 2 1 Yes Yes No No DB14186 134.2 1 1 3 1 1 1.6 2 2.34 mg/mL 1.82 -1.8 15.62 -2.5 0 1 1 20.23 Å² 2 43.19 m³·mol^-1 15.41 Å³ 1 1 Yes No Yes No DB01832 180.1 2 5 6 5 0 -1.6 4 29.9 mg/mL -0.99 -0.78 1.85 -7.8 -2 5 2 91.67 Å² 4 36.83 m³·mol^-1 14.7 Å³ 0 1 Yes No No No DB15583 506.2 2 3 7 6 3 6.0 5 0.00038 mg/mL 5.97 -6.1 9.05 0.15 0 3 2 80.32 Å² 5 110.25 m³·mol^-1 39.91 Å³ 3 0 No No No No DB08312 251.3 2 3 3 7 2 2.1 3 0.471 mg/mL 2.94 -2.7 15.25 5.11 0 6 2 116.48 Å² 4 70.48 m³·mol^-1 26.12 Å³ 2 1 Yes Yes No No DB01489 371.8 0 2 4 6 3 3.2 3 0.0182 mg/mL 3.34 -4.3 -1.7 0 3 0 62.21 Å² 3 98.63 m³·mol^-1 38.05 Å³ 3 1 Yes Yes No No DB08144 395.1 2 3 1 5 3 3.1 1 0.0318 mg/mL 3.33 -4.1 15.82 4.49 0 5 2 90.71 Å² 0 88.26 m³·mol^-1 31.16 Å³ 3 1 Yes Yes No No DB02018 206.2 2 3 5 5 1 0.2 2 0.309 mg/mL -0.82 -2.8 3.11 11.49 0 5 3 104.24 Å² 4 64.38 m³·mol^-1 19.85 Å³ 1 1 Yes No No No DB02595 552.6 8 11 18 17 2 -7.8 11 5.61 mg/mL -7.7 -2 -1.9 8.56 -1 13 8 271.93 Å² 11 121.67 m³·mol^-1 50.88 Å³ 2 0 No No No No DB02155 560.6 4 5 13 9 4 5.7 10 0.00136 mg/mL 4.8 -5.6 7.56 9.7 1 7 4 134.19 Å² 10 155.55 m³·mol^-1 60.72 Å³ 4 1 No No No Yes DB03509 283.7 1 3 2 4 3 2.3 2 0.0119 mg/mL 2.79 -4.4 14.1 0.22 0 3 1 68.87 Å² 2 76.1 m³·mol^-1 28.69 Å³ 3 1 Yes Yes No No DB13659 255.3 1 4 3 6 2 2.3 2 0.21 mg/mL 2.43 -3.1 10.08 -4.2 0 4 1 87.81 Å² 3 59.65 m³·mol^-1 22.93 Å³ 2 1 Yes Yes No No DB07771 359.4 3 4 14 6 0 3.0 11 0.0044 mg/mL 2.61 -4.9 1.66 -4.6 -2 5 3 95.86 Å² 11 98.43 m³·mol^-1 39.39 Å³ 0 1 Yes Yes No No DB02023 363.2 4 7 7 13 3 -1.1 4 6.61 mg/mL -4.2 -1.7 -5.7 21.85 -2 11 7 202.74 Å² 4 86.02 m³·mol^-1 30.46 Å³ 3 0 No No No No DB07115 374.9 1 4 5 6 2 1.7 5 0.0437 mg/mL 1.96 -3.9 9.7 0 4 1 97.54 Å² 4 89.58 m³·mol^-1 35.6 Å³ 2 1 Yes Yes No No DB02743 342.3 8 8 12 11 2 -4.7 4 586.0 mg/mL -4.7 0.23 11.25 -3 0 11 8 189.53 Å² 4 68.34 m³·mol^-1 30.94 Å³ 2 0 No No No No DB02716 538.2 7 11 14 19 3 -4.9 8 8.02 mg/mL -8.1 -1.8 1 0.22 -2 13 8 285.8 Å² 8 102.43 m³·mol^-1 42.43 Å³ 3 0 No No No Yes DB03158 340.1 8 10 12 12 1 -5.9 4 24.4 mg/mL -4 -1.1 0.86 -3.7 -4 10 8 214.44 Å² 4 57.52 m³·mol^-1 25.1 Å³ 1 0 No No No No DB03858 177.2 2 3 6 4 0 -2.9 5 14.9 mg/mL -2.9 -1.1 2.16 8.93 0 4 2 80.39 Å² 5 42.66 m³·mol^-1 17.76 Å³ 0 1 Yes No No No DB03311 741.4 3 7 10 10 5 5.9 9 0.00655 mg/mL 5.87 -5 5.1 0.59 -2 7 3 155.67 Å² 7 160.72 m³·mol^-1 63.83 Å³ 5 0 No No No Yes DB03479 262.2 5 6 5 9 2 -3.2 1 334.0 mg/mL -3.1 0.11 9.73 -3 0 7 5 139.56 Å² 1 53.86 m³·mol^-1 23.15 Å³ 2 1 Yes No No No DB15576 166.2 1 2 4 3 1 2.3 3 3.07 mg/mL 2.68 -1.7 9.72 -4.3 0 2 1 46.53 Å² 3 44.81 m³·mol^-1 16.81 Å³ 1 1 Yes Yes No No DB08564 426.3 2 3 7 6 3 3.5 5 0.0117 mg/mL 4.04 -4.6 14.36 8.81 1 5 2 70.15 Å² 6 113.91 m³·mol^-1 42.29 Å³ 3 1 Yes Yes No Yes DB07335 269.3 2 4 3 6 3 1.8 2 0.537 mg/mL 2.13 -2.7 9.54 6.58 0 5 2 89.85 Å² 2 88.83 m³·mol^-1 28.51 Å³ 3 1 Yes Yes No No DB08805 244.4 2 1 7 4 1 0.6 5 0.0287 mg/mL 0.34 -3.9 12.48 6.91 0 1 3 52.74 Å² 5 70.4 m³·mol^-1 27.19 Å³ 1 1 Yes Yes No No DB00954 835.1 5 5 16 16 4 2.3 12 0.23 mg/mL 2.95 -3.6 12.49 9.13 2 15 5 196.33 Å² 12 212.95 m³·mol^-1 90.75 Å³ 4 0 No No No Yes DB07228 379.8 2 3 9 8 2 2.0 7 0.0166 mg/mL 2.4 -4.4 10.31 8.77 1 6 2 88.61 Å² 7 102.54 m³·mol^-1 39.01 Å³ 2 1 Yes Yes No No DB07113 469.5 2 3 7 8 4 3.2 7 0.0176 mg/mL 3.02 -4.4 17.25 7.77 1 7 2 116.59 Å² 7 125.32 m³·mol^-1 47.13 Å³ 4 1 Yes Yes No Yes DB08149 355.9 1 2 4 5 4 3.3 4 0.0263 mg/mL 3.45 -4.1 13.58 9.72 2 4 2 70.83 Å² 4 102.6 m³·mol^-1 38.49 Å³ 4 1 Yes Yes No No DB07623 220.3 0 2 3 2 2 1.8 3 0.192 mg/mL 2.14 -3.1 4.6 0 2 0 25.78 Å² 3 58.15 m³·mol^-1 21.46 Å³ 2 1 Yes Yes Yes No DB09338 483.9 3 4 12 7 1 0.4 9 9.9 mg/mL -0.74 -1.7 3.24 -1.3 -1 6 3 105.09 Å² 9 69.75 m³·mol^-1 30.58 Å³ 1 1 Yes No No No DB02907 139.0 3 3 4 5 0 -1.8 2 18.8 mg/mL -2.4 -0.87 1.4 5.25 -2 4 3 92.78 Å² 2 26.46 m³·mol^-1 10.18 Å³ 0 1 Yes No No No DB03535 330.4 0 3 7 6 3 1.7 5 1.53 mg/mL 1.43 -2.3 15.37 -4 0 3 0 66.92 Å² 5 87.93 m³·mol^-1 34.45 Å³ 3 1 Yes Yes No No DB13692 345.4 3 2 7 6 3 2.5 5 0.0986 mg/mL 2.24 -3.5 9.53 8.52 1 6 3 80.18 Å² 5 95 m³·mol^-1 37.16 Å³ 3 1 Yes Yes No No DB02016 448.4 0 1 12 3 2 6.1 12 0.000155 mg/mL 6.4 -6.5 9.42 1 3 0 29.54 Å² 12 116.83 m³·mol^-1 46.06 Å³ 2 0 No No No No DB07233 426.5 2 4 10 7 3 3.5 9 0.00229 mg/mL 4.03 -5.3 3.27 -4.9 -1 5 3 108.49 Å² 8 113.98 m³·mol^-1 44.81 Å³ 3 1 Yes Yes No Yes DB13936 364.2 2 2 3 5 2 2.9 5 0.0132 mg/mL 3.41 -4.4 12.76 -1.6 0 4 2 77.28 Å² 4 86.73 m³·mol^-1 28.5 Å³ 2 1 Yes Yes No No DB04365 155.2 0 1 2 3 1 0.5 1 446.0 mg/mL 0.65 0.46 8.23 1 2 0 29.54 Å² 2 43.86 m³·mol^-1 17.1 Å³ 1 1 Yes No Yes No DB02844 423.5 5 5 12 10 3 -1.5 10 0.674 mg/mL -1 -2.8 12.47 10.3 2 9 5 171.35 Å² 10 114.71 m³·mol^-1 45.71 Å³ 3 1 Yes No No Yes DB03747 219.3 3 3 4 5 2 -1.1 1 18.6 mg/mL -1.4 -1.1 12.81 2.29 0 5 3 82.28 Å² 1 50.3 m³·mol^-1 21.14 Å³ 2 1 Yes No No No DB04457 347.2 4 7 7 12 3 -1.8 4 2.67 mg/mL -2.8 -2.1 1.21 2.62 -2 10 5 181.52 Å² 4 73.55 m³·mol^-1 29.86 Å³ 3 1 Yes No No No DB07731 218.2 3 2 3 7 2 0.9 2 0.424 mg/mL 1.41 -2.7 7.9 4.59 0 6 4 125.67 Å² 2 65.01 m³·mol^-1 21.65 Å³ 2 1 Yes Yes No No DB01932 81.1 0 0 0 1 1 1.0 0 276.0 mg/mL 1.57 0.53 18.08 0 0 1 15.79 Å² 0 25.86 m³·mol^-1 9.27 Å³ 1 1 Yes No Yes No DB04770 355.4 2 4 9 7 3 3.1 8 0.17 mg/mL 3.26 -3.3 14 3.35 0 6 2 85.09 Å² 8 102.41 m³·mol^-1 39.64 Å³ 3 1 Yes Yes No Yes DB08772 419.4 1 5 5 6 4 4.8 5 0.00117 mg/mL 3.63 -5.6 3.97 2.31 -1 5 1 82.86 Å² 5 98.22 m³·mol^-1 37.59 Å³ 4 1 Yes Yes No No DB07154 343.3 2 2 5 5 2 0.9 4 0.244 mg/mL 0.58 -3.2 12.92 8.78 1 3 2 75.43 Å² 4 82.2 m³·mol^-1 31.94 Å³ 2 1 Yes Yes No No DB04564 178.1 4 5 5 6 1 -2.0 1 586.0 mg/mL -2.7 0.52 11.62 -3 0 5 4 107.22 Å² 1 34.78 m³·mol^-1 15.63 Å³ 1 1 Yes No No No DB03871 484.5 0 1 1 6 7 0.7 1 2 0 0 94.66 Å² 1 135.38 m³·mol^-1 42.36 Å³ 7 1 No No No No DB01466 313.4 1 1 3 4 5 2.2 2 0.835 mg/mL 1.7 -2.6 13.78 9.19 1 4 1 41.93 Å² 2 89.35 m³·mol^-1 34.17 Å³ 5 1 Yes Yes No No DB04086 510.4 6 10 12 16 3 -1.7 6 5.5 mg/mL -1.6 -2 12.08 -3 0 14 6 249.94 Å² 8 105.55 m³·mol^-1 44 Å³ 3 0 No No No Yes DB08263 237.2 3 5 8 6 1 1.0 4 1.16 mg/mL 0.86 -2.3 2.79 -6.3 -2 5 3 103.7 Å² 5 56.36 m³·mol^-1 21.54 Å³ 1 1 Yes Yes No No DB08138 360.3 2 3 6 6 3 3.0 4 0.00435 mg/mL 3.28 -4.9 9.22 -0.82 0 3 3 86.88 Å² 4 91.09 m³·mol^-1 31.06 Å³ 3 1 Yes Yes No No DB02323 677.8 5 8 17 12 7 5.0 13 0.00559 mg/mL 4.92 -5.1 10.32 4.99 0 10 5 186.07 Å² 13 182.55 m³·mol^-1 76.87 Å³ 7 0 No No No Yes DB04191 577.7 6 6 22 12 1 1.7 17 0.0237 mg/mL 0.6 -4.4 12.05 8.09 1 7 6 188.95 Å² 17 152.41 m³·mol^-1 62.56 Å³ 1 0 No No No No DB07508 419.5 2 3 6 7 4 2.8 5 0.0372 mg/mL 2.58 -4 7.69 11.51 1 5 3 113.86 Å² 5 127.53 m³·mol^-1 45.13 Å³ 4 1 Yes Yes No No DB08720 314.4 0 1 8 5 3 3.3 8 0.0273 mg/mL 3.26 -4.1 3.99 0 3 0 56.85 Å² 8 89.04 m³·mol^-1 36.29 Å³ 3 1 Yes Yes No Yes DB02606 74.1 1 1 2 1 0 0.8 1 195.0 mg/mL 0.78 0.42 17.69 -1.6 0 1 1 20.23 Å² 1 21.95 m³·mol^-1 9.03 Å³ 0 1 Yes No Yes No DB02924 152.2 0 0 1 1 2 2.5 1 0.351 mg/mL 2.32 -2.6 -4.2 0 1 0 12.53 Å² 1 45.24 m³·mol^-1 18.19 Å³ 2 1 Yes No Yes No DB08371 269.3 1 3 4 4 2 0.8 5 0.044 mg/mL 0.27 -3.8 1.59 9.38 0 4 2 80.39 Å² 5 75.69 m³·mol^-1 28.85 Å³ 2 1 Yes Yes No No DB07289 462.3 3 4 10 6 3 4.8 8 0.000868 mg/mL 3.62 -5.7 2.93 3.58 -2 6 3 95.86 Å² 8 110.1 m³·mol^-1 42.94 Å³ 3 1 Yes Yes No Yes DB03877 369.5 2 4 6 8 2 -0.6 6 1.1 mg/mL -0.64 -2.5 8.18 6.5 0 6 2 118.8 Å² 6 82.33 m³·mol^-1 36.53 Å³ 2 1 Yes No No No DB08087 307.3 1 4 2 6 4 1.3 2 0.831 mg/mL 0.97 -2.6 12.26 -3.1 0 4 1 84.64 Å² 1 81.39 m³·mol^-1 30.89 Å³ 4 1 Yes Yes No No DB13586 300.4 1 2 1 2 4 3.7 0 0.0161 mg/mL 3.64 -4.3 18.86 -0.53 0 2 1 37.3 Å² 0 90.16 m³·mol^-1 35.09 Å³ 4 1 Yes Yes Yes No DB07710 478.6 4 4 16 10 2 -0.1 14 0.0319 mg/mL -0.2 -4.2 9.96 8 1 7 4 162.84 Å² 14 124.14 m³·mol^-1 51.86 Å³ 2 1 Yes Yes No No DB11250 358.6 2 3 22 4 0 7.2 20 0.00108 mg/mL 5.97 -5.5 13.62 -3 0 3 2 66.76 Å² 20 103.31 m³·mol^-1 46.63 Å³ 0 0 No No No No DB03484 215.1 4 4 10 7 0 -5.5 7 36.5 mg/mL -3.4 -0.77 1.87 10 0 5 4 122.24 Å² 7 43.82 m³·mol^-1 18.88 Å³ 0 1 Yes No No No DB03833 223.3 1 3 3 5 2 1.6 3 0.524 mg/mL 0.94 -2.6 15.34 8.34 1 4 1 68.02 Å² 3 60.43 m³·mol^-1 24.09 Å³ 2 1 Yes Yes No No DB07075 384.5 1 2 4 6 5 2.7 5 0.0116 mg/mL 2.82 -4.5 13.02 10.28 2 4 3 97.52 Å² 4 116.27 m³·mol^-1 44.59 Å³ 5 1 Yes Yes No No DB02940 186.2 2 2 3 4 1 0.4 1 1.65 mg/mL -0.23 -2 3.6 4.23 -1 4 2 75.68 Å² 2 48.67 m³·mol^-1 18.4 Å³ 1 1 Yes Yes No No DB04701 321.4 5 6 14 9 0 -4.1 10 2.61 mg/mL -4.5 -2.1 1.81 9.31 -1 7 5 158.82 Å² 10 73.77 m³·mol^-1 31.25 Å³ 0 1 Yes No No No DB07672 249.4 1 1 3 2 2 3.5 2 0.000713 mg/mL 2.79 -5.5 3.69 0 1 0 26.88 Å² 2 69.72 m³·mol^-1 27.93 Å³ 2 1 Yes Yes Yes No DB02675 491.4 9 9 16 14 3 -5.4 8 31.7 mg/mL -5.8 -1.2 1.38 8.83 0 14 9 241.85 Å² 8 106.9 m³·mol^-1 46.5 Å³ 3 0 No No No Yes DB02221 344.3 2 3 5 5 2 1.5 4 0.0123 mg/mL 1.81 -4.4 9.95 -1.3 0 3 2 89.26 Å² 4 77.45 m³·mol^-1 30.04 Å³ 2 1 Yes Yes No No DB01536 286.4 0 2 0 2 4 3.0 0 0.027 mg/mL 3.93 -4 19.03 -4.8 0 2 0 34.14 Å² 0 83.61 m³·mol^-1 33.2 Å³ 4 1 Yes Yes Yes No DB07783 445.5 3 4 12 8 4 1.6 10 0.032 mg/mL 2.39 -4.1 13.54 3.53 0 4 3 115.17 Å² 10 127.7 m³·mol^-1 48.16 Å³ 4 1 Yes Yes No Yes DB01511 305.2 1 1 1 3 3 3.6 1 0.00642 mg/mL 3.82 -4.7 12.29 2.05 0 2 1 41.46 Å² 1 81.5 m³·mol^-1 29.44 Å³ 3 1 Yes Yes No No DB04631 366.2 1 3 9 6 1 4.6 8 0.0303 mg/mL 2.64 -4.1 6.08 -4.7 -1 5 2 84.86 Å² 8 99.1 m³·mol^-1 34.9 Å³ 1 1 Yes Yes No No DB13177 338.3 4 5 7 8 3 -1.0 3 5.11 mg/mL -0.49 -1.8 12.2 -3 0 7 4 125.68 Å² 3 79.96 m³·mol^-1 32.79 Å³ 3 1 Yes No No No DB01742 141.2 0 1 1 2 1 1.0 0 139.0 mg/mL 0.63 -0.01 0.018 0 1 0 20.31 Å² 0 40.87 m³·mol^-1 16.56 Å³ 1 1 Yes No Yes No DB04444 103.0 0 0 0 0 0 2.2 0 2.82 -1 0 0 0 Å² 0 6.01 m³·mol^-1 4.37 Å³ 0 1 Yes No Yes No DB14214 973.7 2 3 2 5 5 8.5 0 0.000519 mg/mL 10.01 -6.3 6.5 -3.8 -1 3 2 75.99 Å² 0 163.89 m³·mol^-1 63.38 Å³ 5 0 No No No No DB08593 212.2 1 3 1 5 2 0.3 1 6.34 mg/mL -0.2 -1.5 3.78 -1 3 1 66.48 Å² 1 49.42 m³·mol^-1 19.36 Å³ 2 1 Yes Yes No No DB02177 478.6 0 4 7 8 4 4.4 6 0.00468 mg/mL 4.51 -5 6.26 0 6 0 91.49 Å² 7 135.32 m³·mol^-1 51.09 Å³ 4 1 Yes No No Yes DB04446 177.2 1 0 1 2 2 2.2 0 0.0648 mg/mL 1.9 -3.5 8.66 1 1 2 51.61 Å² 1 61.65 m³·mol^-1 18.87 Å³ 2 1 Yes Yes No No DB01537 260.1 1 0 4 3 1 1.8 4 0.199 mg/mL 1.84 -3.1 9.68 1 3 1 44.48 Å² 4 59.84 m³·mol^-1 23.54 Å³ 1 1 Yes Yes No No DB07913 177.2 1 1 4 2 1 1.3 4 0.392 mg/mL 1.85 -2.7 17.62 7.98 1 2 1 43.09 Å² 4 53.27 m³·mol^-1 20.31 Å³ 1 1 Yes Yes No No DB04093 170.3 0 1 9 1 0 4.3 9 0.00201 mg/mL 3.88 -4.9 17.93 -6.9 0 1 0 17.07 Å² 9 53.15 m³·mol^-1 22.77 Å³ 0 1 Yes Yes Yes No DB02720 207.2 5 5 6 7 1 -2.5 2 386.0 mg/mL -3.7 0.27 12.52 -3 0 6 5 133.24 Å² 2 42.55 m³·mol^-1 18.58 Å³ 1 1 Yes No No No DB09001 155.3 1 0 3 1 1 3.3 3 0.276 mg/mL 1.41 -2.9 7.14 -1 3 2 75.27 Å² 5 59.75 m³·mol^-1 22.61 Å³ 3 1 Yes Yes No No DB01934 825.0 8 11 26 17 3 3.9 18 0.00815 mg/mL 2.02 -5 3.54 -2.8 -1 11 8 255.01 Å² 18 216.78 m³·mol^-1 88.58 Å³ 3 0 No No No Yes DB08101 354.0 1 1 3 1 2 5.2 2 0.00059 mg/mL 5.55 -5.8 6.78 -7.4 -1 1 1 20.23 Å² 2 78.74 m³·mol^-1 29.48 Å³ 2 1 No Yes Yes No DB01703 309.1 0 2 3 3 11 0.9 3 -2.8 -4 0 2 0 37.38 Å² 3 65.76 m³·mol^-1 32.2 Å³ 11 1 Yes No Yes No DB13588 383.5 0 1 11 4 3 4.8 11 0.000636 mg/mL 4.58 -5.8 8.96 1 3 0 38.77 Å² 11 113.77 m³·mol^-1 44.74 Å³ 3 1 Yes Yes No Yes DB02527 329.2 3 6 3 11 4 -2.5 1 3.58 mg/mL -3.4 -2 1.83 3.94 -1 8 3 154.84 Å² 1 70.29 m³·mol^-1 28.42 Å³ 4 1 Yes No No No DB13234 337.4 0 2 12 6 1 2.8 11 0.229 mg/mL 2.15 -3.2 16.59 -4.6 0 4 0 65.07 Å² 11 91.53 m³·mol^-1 37.52 Å³ 1 1 Yes Yes No No DB04729 449.5 8 3 9 12 3 -5.0 6 20.5 mg/mL -4 -1.3 12.55 9.9 5 12 8 213.72 Å² 6 108.83 m³·mol^-1 47.35 Å³ 3 0 No No No Yes DB13484 352.5 0 1 2 2 5 5.4 2 0.001 mg/mL 5.03 -5.6 18.86 -4.6 0 2 0 26.3 Å² 2 108.18 m³·mol^-1 42.19 Å³ 5 1 No Yes Yes No DB07983 449.2 1 3 6 5 3 4.0 5 0.00512 mg/mL 3.85 -4.9 3.84 -2.3 -1 4 1 68.53 Å² 4 103.37 m³·mol^-1 40.05 Å³ 3 1 Yes Yes No No DB13321 222.0 1 3 2 3 0 -0.1 1 9.39 mg/mL 0.22 -1.4 -1.8 -1 3 1 54.37 Å² 1 29.33 m³·mol^-1 12.5 Å³ 0 1 Yes No No No DB08092 339.4 1 1 4 5 4 2.7 3 0.0648 mg/mL 3.2 -3.7 11.28 -1.7 0 3 2 57.36 Å² 3 96.4 m³·mol^-1 35.82 Å³ 4 1 Yes Yes No No DB04293 349.8 3 4 6 7 3 -1.6 3 0.325 mg/mL -2.4 -3 3.13 7.44 0 5 3 112.73 Å² 4 86.64 m³·mol^-1 34.15 Å³ 3 1 Yes No No No DB02114 135.2 1 0 1 1 1 2.3 1 1.74 mg/mL 2.39 -1.9 4.87 0 1 1 26.02 Å² 1 44.95 m³·mol^-1 16.3 Å³ 1 1 Yes No Yes No DB07892 308.4 1 3 7 6 2 3.5 6 0.487 mg/mL 1.55 -2.8 9.89 -2.7 0 4 2 78.87 Å² 6 89.35 m³·mol^-1 30.59 Å³ 2 1 Yes Yes No No DB02200 598.8 2 4 18 7 4 6.3 16 4.34e-05 mg/mL 5.79 -7.1 13.34 -3.6 0 4 2 101.57 Å² 16 169.03 m³·mol^-1 65.95 Å³ 4 0 No No No Yes DB08652 174.2 1 1 2 3 2 0.8 2 1.67 mg/mL 0.9 -2 15.94 -2.7 0 1 2 58.88 Å² 2 50.27 m³·mol^-1 18.23 Å³ 2 1 Yes Yes No No DB13743 112.1 1 3 2 3 0 -0.4 0 -0.096 -2.3 -1 3 0 57.2 Å² 0 19.52 m³·mol^-1 7.69 Å³ 0 1 No No No No DB07537 366.5 3 3 8 6 3 3.5 6 0.00662 mg/mL 3.24 -4.7 11.75 5.88 0 4 3 97.11 Å² 6 109.29 m³·mol^-1 41.64 Å³ 3 1 Yes Yes No Yes DB08996 294.4 0 0 4 2 3 4.8 4 0.0343 mg/mL 4.42 -3.9 9.2 1 2 0 6.48 Å² 4 105.52 m³·mol^-1 35.87 Å³ 3 1 Yes Yes Yes No DB08337 241.3 1 3 6 6 1 1.6 5 0.49 mg/mL 1.89 -2.7 3.57 0.8 0 5 1 80.74 Å² 5 63.94 m³·mol^-1 25.16 Å³ 1 1 Yes Yes No No DB14201 332.5 0 2 3 2 4 5.6 3 0.0117 mg/mL 6.22 -4.4 0.77 0 2 0 25.78 Å² 3 83.55 m³·mol^-1 32.94 Å³ 4 1 No No Yes No DB04144 567.5 1 1 8 7 5 5.4 6 0.000943 mg/mL 5.91 -5.8 7.82 1 5 1 66.4 Å² 6 154.08 m³·mol^-1 59.51 Å³ 5 0 No No No Yes DB09008 415.5 1 4 6 7 4 1.8 5 0.00383 mg/mL -2.3 -5.1 3.06 -0.017 0 5 1 96.91 Å² 6 117.8 m³·mol^-1 41.49 Å³ 4 1 Yes No No Yes DB14652 452.9 1 4 5 5 4 3.1 4 0.00394 mg/mL 2.92 -5.1 13.83 -3.3 0 4 1 80.67 Å² 4 114.89 m³·mol^-1 46.16 Å³ 4 1 Yes Yes No No DB02288 345.2 2 2 3 5 3 2.8 1 0.0116 mg/mL 2.89 -4.5 7.68 10.6 1 3 3 103.35 Å² 2 117.74 m³·mol^-1 33.1 Å³ 3 1 Yes Yes No No DB01531 271.4 1 1 1 3 5 2.8 0 0.86 mg/mL 2.11 -2.5 10.35 9.38 1 3 1 32.7 Å² 0 77.8 m³·mol^-1 29.99 Å³ 5 1 Yes Yes Yes No DB08719 348.8 0 1 8 5 3 3.9 8 0.0172 mg/mL 3.86 -4.3 3.29 0 3 0 56.85 Å² 8 93.84 m³·mol^-1 38.42 Å³ 3 1 Yes Yes No Yes DB01665 133.2 1 0 0 3 2 1.9 0 1.95 mg/mL 1.55 -1.8 14.86 3.29 0 3 1 50.74 Å² 0 41.31 m³·mol^-1 13.6 Å³ 2 1 Yes No No No DB02878 232.3 4 4 11 6 0 -5.9 9 3.23 mg/mL -5.6 -1.9 3.92 10.51 0 6 4 126.64 Å² 9 58.13 m³·mol^-1 24.25 Å³ 0 1 Yes No No No DB01799 264.1 4 6 11 8 0 -2.1 7 10.5 mg/mL -0.81 -1.4 1.78 -2.6 -2 6 4 133.52 Å² 7 50.28 m³·mol^-1 21.18 Å³ 0 1 Yes No No No DB07387 194.2 1 4 7 4 0 0.3 6 13.8 mg/mL 0.042 -1.2 3.98 -1 4 1 71.44 Å² 6 45.02 m³·mol^-1 19.79 Å³ 0 1 Yes Yes No No DB07271 411.3 2 2 6 5 2 2.0 6 0.0485 mg/mL 1.33 -3.9 12.58 8.78 1 3 2 75.43 Å² 6 87.35 m³·mol^-1 34.01 Å³ 2 1 Yes Yes No No DB04731 258.2 3 4 11 8 0 -4.9 9 16.7 mg/mL -3 -1.2 1.87 10 0 4 3 129.93 Å² 9 64.27 m³·mol^-1 23.64 Å³ 0 1 Yes No No No DB07474 397.4 1 4 5 8 5 3.3 5 0.0302 mg/mL 1.81 -4.1 9 6.43 0 5 3 100.52 Å² 5 124.13 m³·mol^-1 42.73 Å³ 5 1 Yes Yes No No DB01852 286.2 4 5 5 6 3 1.9 1 0.178 mg/mL 2.46 -3.2 6.44 -3.9 -1 6 4 107.22 Å² 1 74.88 m³·mol^-1 27.59 Å³ 3 1 Yes Yes No No DB03821 201.1 5 6 8 8 0 -5.6 4 24.1 mg/mL -3.5 -0.92 0.91 8.82 -2 7 5 150.31 Å² 4 33.94 m³·mol^-1 14.47 Å³ 0 1 Yes No No No DB13437 270.8 0 0 1 2 3 3.7 1 0.0126 mg/mL 4.21 -4.3 9.57 1 2 0 15.6 Å² 1 80.85 m³·mol^-1 29.19 Å³ 3 1 Yes Yes Yes No DB13183 322.4 3 5 12 7 1 -0.3 9 0.182 mg/mL -0.46 -3.3 3.25 2.57 -1 6 3 106.94 Å² 18 85.8 m³·mol^-1 33.09 Å³ 2 0 No No No No DB07097 470.2 3 3 7 5 2 5.1 4 0.00228 mg/mL 5.44 -5.3 6.44 0.38 -1 4 3 81.92 Å² 4 106.11 m³·mol^-1 41.48 Å³ 2 1 No Yes No No DB03376 417.4 5 8 9 14 3 -3.3 6 -3.9 2.72 6.76 -1 12 5 217.8 Å² 5 92.14 m³·mol^-1 39.51 Å³ 3 0 No No No No DB06851 184.2 1 1 3 2 2 2.3 3 2.1 mg/mL 1.95 -1.9 4.86 0 2 1 24.92 Å² 3 58.71 m³·mol^-1 20.73 Å³ 2 1 Yes Yes Yes No DB02008 463.5 1 4 9 8 4 5.4 8 0.0277 mg/mL 3.62 -4.2 7.86 -0.69 0 4 2 98.4 Å² 8 127.66 m³·mol^-1 48.18 Å³ 4 1 Yes Yes No Yes DB04104 149.2 1 3 0 5 2 -0.2 0 1.81 mg/mL -0.31 -1.9 17.31 2.26 0 4 1 69.62 Å² 0 41.5 m³·mol^-1 14.48 Å³ 2 1 Yes No No No DB02094 199.0 3 3 7 4 1 -0.2 4 0.221 mg/mL 1.06 -3 15.07 -2.9 0 3 3 69.56 Å² 4 44.83 m³·mol^-1 19.72 Å³ 1 1 Yes Yes No No DB13703 151.2 2 1 3 2 1 1.3 2 3.44 mg/mL 0.97 -1.6 10.36 9.71 1 2 2 46.25 Å² 2 45.69 m³·mol^-1 17 Å³ 1 1 Yes No No No DB02350 374.5 2 4 6 7 2 1.3 4 0.224 mg/mL 0.97 -3.2 8.7 -4.8 0 5 2 95.94 Å² 3 92.96 m³·mol^-1 36.74 Å³ 2 1 Yes Yes No No DB03720 101.1 2 2 2 3 0 0.1 0 188.0 mg/mL -2.3 0.27 4.19 8.46 0 3 2 63.32 Å² 1 26.59 m³·mol^-1 9.75 Å³ 0 1 Yes No No No DB14659 396.5 0 3 3 4 4 3.1 3 0.00147 mg/mL 3.82 -5.4 17.54 -4.9 0 3 0 60.44 Å² 3 112.83 m³·mol^-1 44.82 Å³ 4 1 Yes Yes No No DB03618 383.3 8 8 13 12 2 -4.7 5 259.0 mg/mL -5 -0.17 11.5 -3 0 11 8 198.4 Å² 5 79.44 m³·mol^-1 35.8 Å³ 2 0 No No No No DB08113 195.2 0 2 1 3 3 2.1 1 0.248 mg/mL 2.11 -2.9 13.84 3.77 0 2 1 41.57 Å² 1 58.68 m³·mol^-1 20.58 Å³ 3 1 Yes Yes No No DB13230 316.4 1 3 2 3 4 2.3 1 0.0213 mg/mL 3.1 -4.2 12.7 -3.8 0 3 1 54.37 Å² 1 89.63 m³·mol^-1 36.34 Å³ 4 1 Yes Yes No No DB07369 456.0 0 3 5 6 4 5.3 5 0.00114 mg/mL 3.77 -5.6 18.21 -0.061 0 4 1 82.6 Å² 4 126.45 m³·mol^-1 46.42 Å³ 4 1 Yes Yes No No DB01767 290.3 1 2 3 6 4 2.0 2 0.0274 mg/mL 1.46 -4 11.47 10.71 1 4 4 107.23 Å² 3 94.19 m³·mol^-1 31.77 Å³ 4 1 Yes Yes No No DB01917 88.2 2 0 3 2 0 -0.9 3 236.0 mg/mL -0.85 0.43 10.51 2 2 2 52.04 Å² 3 27.38 m³·mol^-1 11.07 Å³ 0 1 Yes No No No DB02096 259.3 2 3 7 5 2 0.8 6 0.644 mg/mL 1.14 -2.6 13.9 3.53 0 3 2 81.14 Å² 6 72.55 m³·mol^-1 27.66 Å³ 2 1 Yes Yes No No DB08501 218.3 2 2 10 6 0 0.7 8 3.99 mg/mL 0.23 -1.7 15.33 0 2 2 76.66 Å² 8 54.37 m³·mol^-1 23.25 Å³ 0 1 Yes Yes No No DB08078 402.4 2 4 14 7 2 4.7 12 0.00786 mg/mL 4.15 -4.7 3.28 -3.9 -1 7 2 102.29 Å² 12 107.11 m³·mol^-1 42.84 Å³ 2 1 Yes Yes No No DB14641 456.6 0 3 9 6 4 5.6 9 0.000438 mg/mL 5.57 -6 -6.6 0 3 0 78.9 Å² 9 122.6 m³·mol^-1 52.33 Å³ 4 1 No Yes No Yes DB01922 516.5 12 11 19 17 3 -6.9 8 198.0 mg/mL -6.9 -0.42 11.84 5.36 0 17 12 283.84 Å² 7 115.99 m³·mol^-1 47.47 Å³ 3 0 No No No Yes DB13655 178.2 0 2 4 3 1 1.0 3 109.0 mg/mL 0.77 -0.21 3.61 0 2 0 33.2 Å² 3 52.27 m³·mol^-1 19.56 Å³ 1 1 Yes Yes Yes No DB08310 359.4 1 4 10 7 3 2.5 7 0.16 mg/mL 2.14 -3.4 8.39 -0.37 0 4 1 86.88 Å² 7 95.3 m³·mol^-1 38.87 Å³ 3 1 Yes Yes No Yes DB02234 104.2 1 0 2 2 0 0.5 2 4.77 mg/mL 0.67 -1.3 10.59 1 2 2 49.87 Å² 2 39.78 m³·mol^-1 10.96 Å³ 0 1 Yes No No No DB07086 260.3 2 2 4 3 3 1.6 2 0.113 mg/mL 2.15 -3.4 9.47 -2.8 0 3 2 49.69 Å² 2 74.73 m³·mol^-1 28.62 Å³ 3 1 Yes Yes No No DB08285 354.4 3 4 9 7 3 3.6 8 0.0132 mg/mL 3.49 -4.4 13.05 4.62 0 6 3 87.37 Å² 8 116.79 m³·mol^-1 40.38 Å³ 3 1 Yes Yes No Yes DB04539 170.1 4 5 7 6 0 -4.6 4 10.7 mg/mL -3.1 -1.3 -0.58 6.34 -2 5 4 111.44 Å² 4 42.77 m³·mol^-1 13.37 Å³ 0 1 Yes No No No DB07667 270.3 2 3 5 5 2 3.6 3 0.0386 mg/mL 4.76 -3.8 3.36 0.42 -1 5 2 82.25 Å² 3 79.7 m³·mol^-1 28.63 Å³ 2 1 Yes Yes No No DB02846 133.2 1 2 0 3 1 -1.4 1 84.0 mg/mL -2.7 -0.2 2.59 7.7 0 3 2 49.33 Å² 1 30.82 m³·mol^-1 12.47 Å³ 1 1 Yes No No No DB14191 211.3 2 0 3 3 2 2.3 4 0.377 mg/mL 3.13 -2.8 9.38 1 3 3 47.91 Å² 2 78.52 m³·mol^-1 23.32 Å³ 2 1 Yes Yes No No DB04666 346.4 4 4 10 8 2 -2.2 8 0.228 mg/mL -2.6 -3.2 3.4 10.25 1 7 4 142.24 Å² 8 93.24 m³·mol^-1 36.82 Å³ 2 1 Yes No No No DB03276 688.7 6 7 9 11 5 2.6 7 0.000825 mg/mL 2.58 -5.9 1.74 -0.21 -1 7 6 187.92 Å² 7 186.91 m³·mol^-1 71.18 Å³ 5 0 No No No Yes DB03406 210.2 3 3 6 5 1 -1.6 2 40.6 mg/mL -1.3 -0.71 9.5 -3 0 5 4 79.15 Å² 2 46.88 m³·mol^-1 20.23 Å³ 1 1 Yes No No No DB03414 195.2 5 4 5 5 1 -2.0 1 235.0 mg/mL -2.7 0.08 12.77 7.1 1 5 5 106.94 Å² 1 43.93 m³·mol^-1 18.5 Å³ 1 1 Yes No No No DB13459 291.4 1 3 9 4 1 2.8 4 0.181 mg/mL 2.4 -3.2 18.09 -1.4 0 3 1 57.61 Å² 7 86.98 m³·mol^-1 33.94 Å³ 1 1 Yes Yes No No DB13727 235.3 0 0 2 1 3 3.6 2 0.0159 mg/mL 4.04 -4.2 7.34 1 1 0 3.24 Å² 2 77.45 m³·mol^-1 27.36 Å³ 3 1 Yes Yes Yes No DB03985 208.4 1 0 4 1 1 3.7 4 0.00228 mg/mL 3.52 -5 10.62 1 0 1 4.44 Å² 4 81.29 m³·mol^-1 27.21 Å³ 1 1 Yes Yes Yes No DB13399 340.5 1 1 5 5 4 2.5 3 0.0875 mg/mL 2.2 -3.6 15.54 7.51 1 2 2 51.37 Å² 3 101.19 m³·mol^-1 39.14 Å³ 4 1 Yes Yes No No DB02819 344.3 4 6 8 9 3 -1.4 4 1.82 mg/mL -1.9 -2.3 1.22 5.66 -2 7 4 134.27 Å² 4 77.48 m³·mol^-1 31.86 Å³ 3 1 Yes No No No DB03714 430.3 5 7 12 9 2 -0.0 8 0.0231 mg/mL 0.053 -4.3 0.5 -1 -2 7 5 167.02 Å² 8 96.4 m³·mol^-1 37.73 Å³ 2 1 Yes Yes No No DB04102 266.3 4 5 4 9 3 -2.1 2 10.0 mg/mL -2.2 -1.4 13.38 8.35 1 8 4 145.33 Å² 2 64.85 m³·mol^-1 25.55 Å³ 3 1 Yes No No No DB03242 271.3 5 4 7 7 2 -0.9 3 32.9 mg/mL -1.4 -0.92 12.2 4.74 0 7 5 125.4 Å² 3 64.88 m³·mol^-1 26.19 Å³ 2 1 Yes No No No DB01893 517.3 6 10 14 15 4 -2.4 9 2.23 mg/mL -2.9 -2.4 1.77 4.85 -2 12 6 218.61 Å² 9 115.05 m³·mol^-1 46.18 Å³ 4 0 No No No Yes DB07443 278.3 2 3 5 4 2 4.0 3 0.00936 mg/mL 2.91 -4.5 6.41 -3.2 -1 3 2 73.12 Å² 3 83.56 m³·mol^-1 30.26 Å³ 2 1 Yes Yes No No DB08132 223.2 2 3 2 4 2 1.3 1 1.55 mg/mL 1.27 -2.2 9.33 -5.6 0 3 2 80.39 Å² 1 56.65 m³·mol^-1 21.22 Å³ 2 1 Yes Yes No No DB02872 686.4 1 2 11 8 5 4.9 8 0.00547 mg/mL 5.52 -5.1 15.59 6.77 1 6 1 77.84 Å² 8 166.88 m³·mol^-1 65.61 Å³ 5 0 No No No Yes DB04108 346.5 3 2 10 4 2 2.5 8 0.00918 mg/mL 2.24 -4.6 12.59 8.75 1 3 3 75.35 Å² 8 100.55 m³·mol^-1 38.96 Å³ 2 1 Yes Yes No No DB04688 199.2 1 2 3 4 2 0.8 2 587.0 mg/mL -0.21 0.47 14.6 9.04 1 3 1 49.77 Å² 2 51.34 m³·mol^-1 21.05 Å³ 2 1 Yes Yes No No DB13358 262.3 1 0 3 2 4 2.7 3 0.00485 mg/mL 3 -4.7 10.41 1 2 1 24.39 Å² 3 91.45 m³·mol^-1 29.65 Å³ 4 1 Yes Yes Yes No DB03962 822.3 9 14 20 24 5 -6.0 13 4.28 mg/mL -9.2 -2.3 0.65 3.94 -3 17 8 367.62 Å² 13 159.37 m³·mol^-1 63.91 Å³ 5 0 No No No Yes DB02691 464.6 4 6 9 7 4 3.8 6 0.0214 mg/mL 1.38 -4.4 3.77 -0.14 -1 6 4 129.92 Å² 6 134.43 m³·mol^-1 52.37 Å³ 4 1 Yes No No Yes DB07601 389.8 3 3 7 7 4 2.9 5 0.227 mg/mL 2.31 -3.2 7.47 6.67 0 6 3 90.99 Å² 5 104.65 m³·mol^-1 39.65 Å³ 4 1 Yes Yes No No DB04692 558.7 4 5 18 11 2 3.0 14 0.00719 mg/mL 2.49 -4.9 12 -1.3 0 5 4 151.93 Å² 15 149.01 m³·mol^-1 59.81 Å³ 2 0 No No No No DB02401 130.1 1 4 2 6 1 1.3 1 46.5 mg/mL 0.55 -0.45 2.35 -3.5 -2 5 2 96.45 Å² 1 25.61 m³·mol^-1 9.25 Å³ 1 1 Yes No No No DB04728 761.8 15 10 22 23 5 -9.9 12 66.1 mg/mL -9.4 -1.1 12.02 9.99 5 23 15 406.24 Å² 12 165.56 m³·mol^-1 74.38 Å³ 5 0 No No No Yes DB02604 244.1 5 6 8 8 1 -3.2 3 33.4 mg/mL -2.2 -0.86 1.22 -3.3 -2 7 5 136.68 Å² 3 45.29 m³·mol^-1 20.16 Å³ 1 1 Yes No No No DB04121 523.2 7 12 14 19 3 -5.0 8 11.1 mg/mL -4.4 -1.7 -2 20.4 -5 15 9 295.8 Å² 8 107.82 m³·mol^-1 40.13 Å³ 3 0 No No No Yes DB02937 549.2 7 12 14 17 3 -5.7 8 3.62 mg/mL -6.1 -2.2 1.85 5.04 -3 14 7 269.9 Å² 8 92.89 m³·mol^-1 41.29 Å³ 3 0 No No No Yes DB03716 269.2 3 5 4 8 3 -1.4 2 9.47 mg/mL -1.2 -1.4 12.45 3.92 0 7 3 119.31 Å² 2 61.5 m³·mol^-1 24.28 Å³ 3 1 Yes No No No DB08302 301.3 1 4 6 6 2 3.6 5 0.0195 mg/mL 3.45 -4.2 3.95 -3.3 -1 4 1 96.26 Å² 6 81.65 m³·mol^-1 31.02 Å³ 2 1 Yes Yes No No DB02503 192.0 3 4 6 4 1 0.7 2 0.208 mg/mL 1.99 -3 3.66 -5.4 -1 4 3 77.76 Å² 3 47.61 m³·mol^-1 19.8 Å³ 1 1 Yes Yes No No DB04133 340.4 3 4 8 6 2 1.0 5 0.0411 mg/mL 0.86 -3.9 3.89 -0.82 -1 5 3 95.5 Å² 6 85.02 m³·mol^-1 33.42 Å³ 2 1 Yes Yes No No DB08806 348.4 1 2 11 6 2 2.1 10 0.0612 mg/mL 1.31 -3.8 14.88 8.83 1 4 1 67.87 Å² 10 96.32 m³·mol^-1 39.26 Å³ 2 1 Yes Yes No No DB07373 284.4 0 2 0 2 4 3.2 0 0.0169 mg/mL 3.93 -4.2 18.39 -5 0 2 0 34.14 Å² 0 84.7 m³·mol^-1 32.45 Å³ 4 1 Yes Yes Yes No DB08761 326.3 4 4 6 6 3 1.9 4 0.147 mg/mL 1.63 -3.4 9.19 -4.5 0 4 4 98.66 Å² 4 87.79 m³·mol^-1 32.23 Å³ 3 1 Yes Yes No No DB01902 127.1 0 2 1 3 1 -0.4 1 615.0 mg/mL -0.41 0.68 -6.7 0 2 0 37.38 Å² 1 31.93 m³·mol^-1 12.71 Å³ 1 1 Yes No Yes No DB13614 230.3 1 0 2 2 3 2.2 2 0.0233 mg/mL 2.73 -4 10.09 1 2 1 24.39 Å² 2 67.47 m³·mol^-1 25.31 Å³ 3 1 Yes Yes Yes No DB02197 366.4 2 5 4 8 4 2.1 4 0.0248 mg/mL 1.51 -4.2 10.67 5.54 0 6 2 115.27 Å² 4 97.83 m³·mol^-1 36.99 Å³ 4 1 Yes Yes No No DB08651 338.3 2 5 7 9 2 0.6 4 1.25 mg/mL -0.17 -2.4 1.28 -4.2 -2 6 4 125.4 Å² 4 72.44 m³·mol^-1 29.53 Å³ 2 1 Yes Yes No No DB04702 330.3 3 5 11 6 0 1.1 8 1.4 mg/mL 2.45 -2.4 2.03 -2 5 3 104.06 Å² 8 79.43 m³·mol^-1 31.15 Å³ 0 1 Yes Yes No No DB02347 322.3 4 6 10 9 1 -2.6 7 0.657 mg/mL -1.1 -2.7 1.27 9.15 -1 8 4 156.11 Å² 7 72.46 m³·mol^-1 29.49 Å³ 1 1 Yes No No No DB03848 142.2 1 2 0 2 1 1.1 1 9.55 mg/mL 0.94 -1.2 1.36 -1 2 1 37.3 Å² 1 37.2 m³·mol^-1 13.46 Å³ 1 1 Yes No Yes No DB08731 403.4 2 6 8 7 4 3.2 6 0.00646 mg/mL 3.35 -4.8 3.33 -6.5 -2 6 2 111.98 Å² 6 107.74 m³·mol^-1 40.76 Å³ 4 1 Yes Yes No Yes DB02897 140.0 2 4 4 5 0 -1.5 2 17.8 mg/mL -0.88 -0.9 1.24 -7.4 -2 4 2 83.83 Å² 2 23.8 m³·mol^-1 9.87 Å³ 0 1 Yes No No No DB07480 360.2 4 6 10 8 2 0.5 6 0.207 mg/mL 2.15 -3.2 1.49 -3 6 4 133.52 Å² 6 81.5 m³·mol^-1 30.57 Å³ 2 1 Yes Yes No No DB02203 85.1 1 2 1 2 0 -0.0 1 26.0 mg/mL 0.019 -0.52 12.76 -3.8 0 2 1 44.02 Å² 0 22.53 m³·mol^-1 8.81 Å³ 0 1 Yes No No No DB02339 442.4 0 0 11 3 3 6.7 11 0.00293 mg/mL 6.61 -5.2 9.42 1 2 0 25.61 Å² 11 120.02 m³·mol^-1 47.78 Å³ 3 0 No No No Yes DB01663 873.1 1 1 11 8 12 12.1 10 9.78 16.13 7.06 2 7 1 48.54 Å² 10 250.4 m³·mol^-1 91.99 Å³ 12 0 No No No Yes DB04142 531.2 1 4 6 6 3 4.6 5 0.0129 mg/mL 4.6 -4.6 5.11 -4.4 -1 4 1 87.82 Å² 4 114.33 m³·mol^-1 46.39 Å³ 3 1 No No No No DB02479 371.5 2 3 7 6 3 2.2 6 0.0411 mg/mL 2.32 -4 9.95 -0.91 0 3 2 94.19 Å² 6 101.54 m³·mol^-1 39.42 Å³ 3 1 Yes Yes No Yes DB08770 337.3 3 5 6 9 4 2.2 5 0.248 mg/mL 2.93 -3.1 10.25 3.32 0 7 3 127.39 Å² 5 116.24 m³·mol^-1 35.44 Å³ 4 1 Yes Yes No No DB01800 235.2 2 6 4 8 1 0.4 2 1.14 mg/mL 1.48 -2.3 -2.9 -5.6 -1 6 2 126.97 Å² 3 46.33 m³·mol^-1 18.24 Å³ 1 1 Yes Yes No No DB02398 318.4 3 1 5 5 3 1.8 3 0.0135 mg/mL 1.75 -4.4 12.05 11.21 2 4 4 104.99 Å² 4 108.19 m³·mol^-1 36.1 Å³ 3 1 Yes Yes No No DB02002 86.1 2 1 1 3 0 -0.7 0 243.0 mg/mL -1.4 0.45 16.27 3.2 0 2 2 69.11 Å² 1 22.74 m³·mol^-1 8.13 Å³ 0 1 Yes No No No DB08740 243.4 3 2 8 3 1 2.9 6 0.771 mg/mL 2.27 -2.5 13.52 9.49 1 3 3 66.48 Å² 6 70.36 m³·mol^-1 29.71 Å³ 1 1 Yes Yes No No DB07821 164.2 0 1 3 2 0 1.5 3 1.87 mg/mL 1.67 -1.9 -6.6 0 1 0 26.3 Å² 3 43 m³·mol^-1 17.52 Å³ 0 1 Yes Yes Yes No DB07590 322.2 2 3 8 4 1 -0.1 7 0.0308 mg/mL 0.17 -4 1.62 8.94 0 4 2 80.39 Å² 7 77.13 m³·mol^-1 31.27 Å³ 1 1 Yes Yes No No DB13389 421.0 2 3 5 4 1 1.4 3 4.82 mg/mL 1.31 -1.9 13.98 -3 0 4 2 60.77 Å² 3 71.86 m³·mol^-1 27.86 Å³ 1 1 Yes Yes No No DB02337 235.3 3 4 11 5 0 -2.1 9 1.98 mg/mL -1.9 -2.1 2.55 9.5 -1 5 3 100.62 Å² 9 57.78 m³·mol^-1 25.23 Å³ 0 1 Yes No No No DB13435 269.3 2 3 3 6 3 0.4 2 0.257 mg/mL 0.38 -3 10.36 5.46 0 5 2 83.08 Å² 1 88.53 m³·mol^-1 28.32 Å³ 3 1 Yes Yes No No DB04230 794.5 9 16 27 26 3 -5.9 20 3.79 mg/mL -6.4 -2.3 0.83 4.89 -4 18 9 389.7 Å² 20 164.75 m³·mol^-1 68.05 Å³ 3 0 No No No Yes DB08726 342.4 0 1 10 5 3 4.4 10 0.0129 mg/mL 4.15 -4.4 3.99 0 3 0 56.85 Å² 10 98.24 m³·mol^-1 40.53 Å³ 3 1 Yes Yes No Yes DB02364 241.2 2 3 9 7 0 -3.3 8 35.0 mg/mL -2.5 -0.84 2.19 9.34 0 4 2 108.08 Å² 8 51.38 m³·mol^-1 21.98 Å³ 0 1 Yes No No No DB01476 377.2 1 1 1 4 4 2.7 1 0.0308 mg/mL 3.83 -4.1 12.68 2.22 0 3 1 41.57 Å² 1 89.28 m³·mol^-1 32.98 Å³ 4 1 Yes Yes No No DB04397 359.1 6 9 11 12 1 -5.3 5 9.16 mg/mL -4.1 -1.6 1.16 -3.6 -2 10 6 200.28 Å² 5 51.03 m³·mol^-1 26.24 Å³ 1 0 No No No No DB03859 196.2 4 4 6 5 1 -1.6 1 62.6 mg/mL -2 -0.5 8.64 -3 0 5 5 90.15 Å² 1 42.14 m³·mol^-1 18.29 Å³ 1 1 Yes No No No DB14739 174.2 2 4 3 4 1 0.3 1 14.4 mg/mL 0.85 -1.1 -2.6 -6.1 -1 4 2 74.6 Å² 1 38.66 m³·mol^-1 15.2 Å³ 1 1 Yes No No No DB14702 98.9 1 3 1 3 0 -1.1 0 -1.2 -2 -1 3 0 57.2 Å² 0 4.33 m³·mol^-1 5.1 Å³ 0 1 Yes No No No DB04105 143.2 1 1 7 2 0 2.4 6 1.73 mg/mL 1.8 -1.9 16.88 -0.38 0 1 1 29.1 Å² 6 42.55 m³·mol^-1 17.99 Å³ 0 1 Yes No Yes No DB08855 625.8 7 9 31 12 0 0.6 23 0.00254 mg/mL -0.015 -5.4 1.8 9.31 -2 10 7 216.35 Å² 25 168.51 m³·mol^-1 68.38 Å³ 0 0 No No No No DB13612 179.1 0 3 2 4 1 2.2 2 0.00848 mg/mL 1.24 -4.7 3.41 -7.1 -1 3 0 66.43 Å² 6 55.28 m³·mol^-1 16.51 Å³ 2 1 Yes Yes No No DB01720 438.3 2 3 8 5 3 5.1 4 0.000356 mg/mL 4.92 -6.1 3.05 -3.7 -1 3 2 75.63 Å² 6 110.66 m³·mol^-1 40.22 Å³ 3 1 Yes Yes No Yes DB07673 164.2 1 2 4 2 1 2.2 3 0.863 mg/mL 2.6 -2.3 4.76 -1 2 1 37.3 Å² 3 46.54 m³·mol^-1 17.78 Å³ 1 1 Yes Yes Yes No DB06987 266.3 3 2 9 5 1 0.4 8 0.429 mg/mL 0.43 -2.8 14.08 9.67 1 4 3 84.58 Å² 8 73.51 m³·mol^-1 29.99 Å³ 1 1 Yes Yes No No DB07527 392.5 3 3 9 6 2 2.4 8 0.0236 mg/mL 2.74 -4.2 10.91 9.01 1 5 3 101.65 Å² 7 107.65 m³·mol^-1 42.86 Å³ 2 1 Yes Yes No No DB03644 153.1 3 3 3 4 1 0.9 1 10.5 mg/mL 1.15 -1.2 1.94 4.82 -1 4 3 83.55 Å² 1 40 m³·mol^-1 14.18 Å³ 1 1 Yes No No No DB01937 363.2 5 8 8 13 3 -2.2 4 3.56 mg/mL -3.3 -2 0.92 0.29 -2 10 6 201.75 Å² 4 75.49 m³·mol^-1 30.56 Å³ 3 0 No No No No DB03177 132.2 0 1 0 2 2 1.8 0 6.8 mg/mL 1.77 -1.3 12.46 6 0 1 1 28.68 Å² 0 40.01 m³·mol^-1 14.4 Å³ 2 1 Yes No Yes No DB04686 333.3 4 6 9 9 2 -2.9 6 0.254 mg/mL -3.1 -3.1 2.91 8.14 -1 8 4 153.52 Å² 6 81.96 m³·mol^-1 32.09 Å³ 2 1 Yes No No No DB13662 181.2 1 1 4 3 1 1.7 4 0.0594 mg/mL 1.83 -3.5 15.57 0 1 1 52.32 Å² 3 49.33 m³·mol^-1 19.64 Å³ 1 1 Yes Yes No No DB13182 254.2 2 3 3 4 3 1.6 1 0.0849 mg/mL 2.73 -3.5 6.48 -5.3 -1 4 2 66.76 Å² 1 69.7 m³·mol^-1 25.75 Å³ 3 1 Yes Yes No No DB02063 445.2 3 6 7 9 3 2.8 5 0.0421 mg/mL -0.27 -4.1 3.16 11.53 -1 8 4 179.04 Å² 6 144.88 m³·mol^-1 40.08 Å³ 3 1 Yes No No Yes DB13775 295.4 2 1 7 3 2 2.7 6 0.0221 mg/mL 2.88 -4.1 14.09 9.76 1 3 2 41.49 Å² 6 85.73 m³·mol^-1 34.15 Å³ 2 1 Yes Yes No No DB02184 154.3 2 2 7 2 0 -0.4 3 5.14 mg/mL -0.28 -1.5 9.62 -3.3 0 2 4 40.46 Å² 3 38.84 m³·mol^-1 15.67 Å³ 0 1 Yes No No No DB02746 166.1 2 4 4 4 1 0.9 2 3.12 mg/mL 1.29 -1.7 2.94 -2 4 2 74.6 Å² 2 40.57 m³·mol^-1 14.95 Å³ 1 1 Yes No No No DB06847 358.4 2 2 4 5 3 4.1 5 0.00385 mg/mL 4.14 -5 17.61 7.29 1 5 2 87.05 Å² 5 108.49 m³·mol^-1 40.49 Å³ 3 1 Yes Yes No No DB01355 236.3 1 3 1 5 2 1.1 1 1.51 mg/mL 1.25 -2.2 8.41 0 3 1 66.48 Å² 1 61.95 m³·mol^-1 24.14 Å³ 2 1 Yes Yes No No DB13777 225.3 3 2 8 4 1 1.2 6 2.61 mg/mL 0.8 -1.9 10.11 9.47 1 4 3 61.72 Å² 6 62.36 m³·mol^-1 25.38 Å³ 1 1 Yes Yes No No DB01503 290.4 2 2 2 2 4 4.0 0 0.0348 mg/mL 3 -3.9 17.5 -0.82 0 2 2 40.46 Å² 0 85.59 m³·mol^-1 34.68 Å³ 4 1 Yes Yes No No DB09273 266.3 0 3 2 8 3 0.9 2 14.5 mg/mL -0.49 -1.3 -1.3 0 5 0 76.9 Å² 2 64.69 m³·mol^-1 25.92 Å³ 3 1 Yes No No No DB02411 588.7 4 6 11 11 3 1.7 10 0.0814 mg/mL 1.19 -3.9 10.74 -1.1 0 7 4 168.13 Å² 9 153.34 m³·mol^-1 61.18 Å³ 3 1 No No No Yes DB04419 131.2 1 2 3 3 0 -0.6 4 89.2 mg/mL -1.4 -0.17 2.79 9.53 0 3 2 63.32 Å² 4 34.22 m³·mol^-1 14.43 Å³ 0 1 Yes No No No DB04561 329.2 7 8 12 10 1 -3.9 5 29.8 mg/mL -4.4 -1 1.29 -1.3 -1 9 7 176.78 Å² 5 66.82 m³·mol^-1 29.21 Å³ 1 1 No No No No DB08434 315.2 4 6 9 8 2 -1.1 5 0.89 mg/mL -0.34 -2.6 1.78 -1.6 -3 6 4 133.16 Å² 5 70.5 m³·mol^-1 27.92 Å³ 2 1 Yes Yes No No DB13841 401.0 1 1 6 3 4 4.0 5 0.0026 mg/mL 4.22 -5.2 15.59 8.03 1 3 1 26.71 Å² 5 127 m³·mol^-1 45.29 Å³ 4 1 Yes Yes Yes No DB08405 454.5 4 6 21 9 0 0.9 17 0.0584 mg/mL 0.23 -3.9 2.18 -1.5 -1 6 4 142.03 Å² 17 112 m³·mol^-1 47.9 Å³ 0 1 Yes Yes No No DB04417 139.1 1 3 1 4 1 1.4 0 3.6 mg/mL 1.61 -1.6 7.04 -7.1 0 3 1 66.05 Å² 1 35.36 m³·mol^-1 12.18 Å³ 1 1 Yes No No No DB08479 237.3 3 0 4 7 1 -0.1 6 0.137 mg/mL 0.41 -3.2 19.15 9.96 2 7 5 116.24 Å² 3 85.83 m³·mol^-1 24.6 Å³ 1 1 Yes Yes No No DB04040 556.6 5 7 14 15 4 -1.7 9 -1.9 12.17 6.19 0 13 5 196.56 Å² 10 134.34 m³·mol^-1 54.77 Å³ 4 0 No No No Yes DB04623 625.7 4 4 16 10 6 4.4 14 0.00245 mg/mL 4.46 -5.4 12.23 1.62 0 6 4 135.22 Å² 14 170.55 m³·mol^-1 66.75 Å³ 6 0 No No No Yes DB13259 64.5 0 0 0 0 0 1.1 0 14.1 mg/mL 1.19 -0.66 0 0 0 0 Å² 0 16.06 m³·mol^-1 6.42 Å³ 0 1 Yes No Yes No DB07879 368.4 2 4 6 7 4 1.5 3 0.346 mg/mL 1.46 -3 8.93 5.69 0 4 2 87.46 Å² 3 97.28 m³·mol^-1 38.73 Å³ 4 1 Yes Yes No No DB04720 479.8 0 1 1 2 2 5.1 1 0.00131 mg/mL 5.65 -5.6 8.94 3.1 0 1 1 28.68 Å² 1 77.69 m³·mol^-1 31.13 Å³ 2 1 No No Yes No DB03581 260.1 6 8 13 9 0 -4.5 7 21.7 mg/mL -3.7 -1.1 1.49 -3.5 -2 8 6 164.75 Å² 7 48.22 m³·mol^-1 20.66 Å³ 0 1 No No No No DB07117 458.5 2 5 5 10 5 2.2 5 0.031 mg/mL 2.52 -4.2 7.67 2.95 0 7 2 116.76 Å² 5 123.02 m³·mol^-1 46.19 Å³ 5 1 Yes Yes No No DB08240 377.7 3 4 7 6 3 2.9 4 0.00204 mg/mL 3.7 -5.3 1.74 -4.4 -2 4 3 95.86 Å² 4 95.7 m³·mol^-1 35.54 Å³ 3 1 Yes Yes No No DB06882 399.5 3 2 6 6 4 5.0 4 0.00528 mg/mL 5.39 -4.9 11.23 4.33 0 3 3 84.97 Å² 4 123.11 m³·mol^-1 43.68 Å³ 4 1 No Yes No No DB03321 290.3 6 6 10 9 1 -5.0 4 58.0 mg/mL -6.1 -0.7 3.11 8.44 0 8 6 162.34 Å² 5 65.77 m³·mol^-1 27.17 Å³ 1 1 No No No No DB07810 274.3 4 5 8 5 2 2.6 4 0.132 mg/mL 3.9 -3.3 7.96 -4.6 0 5 4 97.99 Å² 4 73.71 m³·mol^-1 27.75 Å³ 2 1 Yes Yes No No DB04645 439.3 3 4 12 7 2 4.7 8 0.000836 mg/mL 4.73 -5.7 4.19 -4.8 -1 5 3 104.73 Å² 8 111.09 m³·mol^-1 44.26 Å³ 2 1 Yes Yes No No DB07239 296.8 1 2 2 4 3 2.2 3 0.0716 mg/mL 2.72 -3.6 9.73 1 3 1 67.63 Å² 1 84 m³·mol^-1 30.42 Å³ 3 1 Yes Yes No No DB08220 420.5 2 4 5 4 5 5.8 2 0.00264 mg/mL 5.16 -5.2 4.58 -6.9 -1 4 2 74.6 Å² 3 121.45 m³·mol^-1 47.84 Å³ 5 1 No Yes No No DB01478 247.3 0 1 4 3 2 2.4 4 1.22 mg/mL 2.3 -2.3 8.58 1 2 0 29.54 Å² 4 71.99 m³·mol^-1 28.04 Å³ 2 1 Yes Yes Yes No DB03830 392.3 4 8 8 12 3 -0.0 6 0.516 mg/mL -1 -2.9 1.16 1.83 -2 10 5 189.12 Å² 6 94.52 m³·mol^-1 35.78 Å³ 3 1 Yes No No Yes DB09201 333.4 1 2 5 4 3 4.8 5 0.00534 mg/mL 4.28 -4.8 6.61 -4.8 -1 3 1 55.4 Å² 5 91.26 m³·mol^-1 36.36 Å³ 3 1 Yes Yes No No DB03748 441.0 0 1 7 4 4 6.0 6 0.000347 mg/mL 6.31 -6.1 9.34 1 2 0 32.78 Å² 6 126.81 m³·mol^-1 51.07 Å³ 4 1 No No Yes Yes DB07504 458.4 3 3 10 7 3 4.0 9 0.035 mg/mL 3.23 -4.1 9.13 8.65 2 7 3 81.48 Å² 8 121.28 m³·mol^-1 46.32 Å³ 3 1 Yes Yes No Yes DB02359 341.4 1 3 7 7 3 2.7 7 0.0618 mg/mL 2.66 -3.7 18.59 5.06 0 6 1 88.08 Å² 7 97.46 m³·mol^-1 37.03 Å³ 3 1 Yes Yes No Yes DB03115 561.1 4 3 10 6 2 3.6 7 0.0115 mg/mL 4.74 -4.7 11.67 -3 0 5 4 90.82 Å² 7 103.76 m³·mol^-1 41.61 Å³ 2 1 No No No No DB03364 192.2 3 3 7 5 0 -0.4 5 12.8 mg/mL -0.44 -1.2 3.94 -2.3 -1 3 3 92.42 Å² 5 45.71 m³·mol^-1 18.78 Å³ 0 1 Yes No No No DB13342 392.4 0 2 10 8 2 1.8 8 0.325 mg/mL 1.13 -3.1 4.86 0 6 0 77.54 Å² 9 105.72 m³·mol^-1 42.86 Å³ 2 1 Yes Yes No No DB01896 136.9 3 2 3 3 1 0.1 1 2.53 mg/mL 0.86 -1.7 8.79 3.12 0 3 3 66.48 Å² 1 35.3 m³·mol^-1 14.43 Å³ 1 1 Yes No No No DB13984 42.1 0 0 0 0 1 1.6 0 10.1 mg/mL 1.33 -0.62 0 0 0 0 Å² 0 13.8 m³·mol^-1 5.51 Å³ 1 1 Yes No Yes No DB01647 265.3 1 1 5 5 2 2.2 5 0.313 mg/mL 2.27 -2.9 12.73 -4.6 0 3 1 56.79 Å² 5 70.14 m³·mol^-1 28.42 Å³ 2 1 Yes Yes No No DB07134 328.8 1 3 2 5 3 2.3 2 0.0309 mg/mL 1.83 -4 3.78 -4.6 -1 3 1 66.48 Å² 2 76.25 m³·mol^-1 30.41 Å³ 3 1 Yes Yes No No DB06944 291.3 1 2 5 4 4 3.1 4 0.0065 mg/mL 3.34 -4.6 12.91 2.58 0 2 2 57.78 Å² 4 87.02 m³·mol^-1 32.31 Å³ 4 1 Yes Yes No No DB01945 337.2 6 8 10 12 2 -3.5 5 4.66 mg/mL -3.6 -1.9 1.21 2.78 -2 9 4 203.25 Å² 5 75.85 m³·mol^-1 27.57 Å³ 2 1 Yes No No No DB04129 199.2 1 3 4 7 1 0.5 4 13.2 mg/mL -1.3 -1.2 9.76 2.97 0 4 2 101.73 Å² 4 46.01 m³·mol^-1 17.89 Å³ 1 1 Yes No No No DB14180 96.1 2 4 2 4 0 -1.3 0 -0.84 -3 -2 4 0 80.26 Å² 0 11.53 m³·mol^-1 5.81 Å³ 0 1 Yes No No No DB08416 460.6 2 4 5 9 4 2.5 5 0.0173 mg/mL 2.02 -4.4 10.34 -4.8 0 7 2 148.01 Å² 5 109.42 m³·mol^-1 47.5 Å³ 4 1 Yes Yes No No DB13506 454.5 2 5 9 8 4 3.5 7 0.018 mg/mL 2.62 -4.4 3.29 -6.3 -1 5 2 113.01 Å² 7 115.37 m³·mol^-1 45.34 Å³ 4 1 Yes Yes No Yes DB13352 89.1 1 1 3 2 0 -0.4 2 1400.0 mg/mL -0.5 1.2 15.59 9.03 1 2 1 23.47 Å² 2 26.28 m³·mol^-1 10.5 Å³ 0 1 Yes No Yes No DB08722 390.9 0 1 10 5 3 5.4 10 0.00716 mg/mL 5.17 -4.7 3.06 0 3 0 56.85 Å² 10 107.46 m³·mol^-1 44.71 Å³ 3 1 No Yes No Yes DB07787 393.5 0 2 6 5 4 5.5 6 0.0249 mg/mL 2.96 -4.2 9.36 8.75 1 3 1 52.65 Å² 6 112.12 m³·mol^-1 42.83 Å³ 4 1 Yes Yes No Yes DB04781 118.1 2 3 6 3 0 -0.2 4 243.0 mg/mL -0.07 0.31 4.59 -2 -1 3 2 57.53 Å² 4 28.4 m³·mol^-1 12.18 Å³ 0 1 Yes No No No DB08729 397.5 1 5 6 9 3 2.7 6 0.331 mg/mL 1.17 -3.1 8.83 -1.6 0 6 2 128.67 Å² 6 109.46 m³·mol^-1 40.14 Å³ 3 1 Yes Yes No Yes DB01534 265.6 2 2 6 3 0 2.1 5 1.24 mg/mL 1.82 -2.3 9.67 -2.7 0 3 2 49.69 Å² 5 58.63 m³·mol^-1 24.4 Å³ 0 1 Yes Yes No No DB06889 288.3 0 5 2 7 4 2.6 2 0.122 mg/mL 1.53 -3.4 4.1 1.83 -1 5 1 87.13 Å² 2 77.68 m³·mol^-1 28.49 Å³ 4 1 Yes Yes No No DB03773 164.2 4 4 4 5 1 -2.0 0 827.0 mg/mL -1.9 0.7 11.3 -3.6 0 5 4 90.15 Å² 0 34.38 m³·mol^-1 15.17 Å³ 1 1 Yes No No No DB02717 666.6 14 14 24 21 4 -9.0 10 350.0 mg/mL -8.2 -0.28 11.19 -3.7 0 21 14 347.83 Å² 10 133.16 m³·mol^-1 61.59 Å³ 4 0 No No No Yes DB08560 417.5 1 3 5 5 4 4.3 5 0.00728 mg/mL 4.73 -4.8 6.31 1.42 -1 3 1 63.99 Å² 4 102.59 m³·mol^-1 39.62 Å³ 4 1 Yes Yes No No DB08669 393.5 4 4 13 8 1 1.2 10 0.164 mg/mL 1 -3.4 11.97 8.12 1 5 4 130.75 Å² 10 104.4 m³·mol^-1 41.48 Å³ 1 1 Yes Yes No No DB01705 335.4 2 1 4 8 4 1.1 2 0.00536 mg/mL -0.22 -4.9 10.94 11.3 2 3 6 162.2 Å² 4 128.76 m³·mol^-1 37.25 Å³ 4 1 No Yes No No DB08578 273.1 1 3 4 5 1 2.1 4 0.368 mg/mL 0.73 -2.9 3.17 2.09 -1 4 2 79.29 Å² 4 57.59 m³·mol^-1 22.62 Å³ 1 1 Yes Yes No No DB07556 393.5 2 5 10 8 2 1.6 8 0.0525 mg/mL 1.5 -3.9 8.71 4.81 0 6 2 108.83 Å² 7 100.09 m³·mol^-1 39.17 Å³ 2 1 Yes Yes No No DB09501 192.1 4 7 9 7 0 -2.0 5 106.0 mg/mL -1.3 -0.26 3.05 -4.2 -3 7 4 132.13 Å² 5 35.62 m³·mol^-1 15.51 Å³ 0 1 Yes No No No DB08789 367.3 2 3 4 5 3 4.1 3 0.00275 mg/mL 3.95 -5.1 13.9 1.84 0 4 2 80.9 Å² 3 93.54 m³·mol^-1 36.01 Å³ 3 1 Yes Yes No No DB02470 290.2 7 8 11 10 1 -4.3 4 34.6 mg/mL -3.7 -0.92 1.49 -3.5 -2 9 7 177.14 Å² 4 52.76 m³·mol^-1 23.24 Å³ 1 1 No No No No DB01553 349.2 1 1 1 4 4 3.2 1 0.0266 mg/mL 4.13 -4.1 12.69 2.6 0 3 1 41.57 Å² 1 91.05 m³·mol^-1 33.62 Å³ 4 1 Yes Yes No No DB13470 584.7 4 8 13 13 4 1.3 8 0.068 mg/mL 0.24 -3.9 2.68 3.45 -2 11 4 197.4 Å² 10 136.93 m³·mol^-1 56.47 Å³ 4 0 No No No Yes DB02862 276.3 4 5 6 6 3 -0.7 2 9.89 mg/mL -0.43 -1.4 12.32 4.53 0 5 4 98.74 Å² 2 70.48 m³·mol^-1 28.66 Å³ 3 1 Yes No No No DB04382 164.2 4 4 5 5 1 -1.6 1 984.0 mg/mL -2 0.78 12.29 -3 0 5 4 90.15 Å² 1 34.41 m³·mol^-1 15.29 Å³ 1 1 Yes No No No DB15658 156.6 1 1 1 1 1 2.9 0 0.646 mg/mL 3.3 -2.4 8.41 -6.7 0 1 1 20.23 Å² 0 42.93 m³·mol^-1 16.13 Å³ 1 1 Yes No Yes No DB04137 523.2 7 12 14 19 3 -5.0 8 10.4 mg/mL -3.6 -1.7 0.8 1.57 -3 14 8 294.81 Å² 8 97.24 m³·mol^-1 39.81 Å³ 3 0 No No No Yes DB07129 179.3 1 0 3 2 1 2.1 3 0.538 mg/mL 2.46 -2.5 9.52 1 2 1 35.25 Å² 3 54.97 m³·mol^-1 21.16 Å³ 1 1 Yes Yes Yes No DB08389 401.5 0 2 5 6 5 5.0 5 0.00789 mg/mL 4.39 -4.7 5.37 0 6 0 56.71 Å² 5 116.04 m³·mol^-1 43.91 Å³ 5 1 Yes Yes No No DB13665 356.4 0 1 7 4 3 3.6 7 0.091 mg/mL 3.67 -3.6 16.4 7.18 1 4 0 32.78 Å² 7 102.57 m³·mol^-1 38.76 Å³ 3 1 Yes Yes Yes Yes DB07960 273.3 3 4 8 7 1 0.1 4 23.2 mg/mL -0.27 -1.1 3.76 -0.8 -1 6 3 105.09 Å² 5 65.75 m³·mol^-1 27.53 Å³ 1 1 Yes Yes No No DB08742 394.5 3 3 5 3 3 3.4 2 0.00898 mg/mL 3.39 -4.6 14.06 -2.8 0 3 3 60.69 Å² 4 120.55 m³·mol^-1 47.32 Å³ 3 1 Yes Yes No No DB03478 601.4 7 12 17 20 4 -5.6 11 3.54 mg/mL -6.5 -2.2 1.86 5 -2 15 7 297.59 Å² 11 120.27 m³·mol^-1 50.67 Å³ 4 0 No No No Yes DB01565 287.4 2 2 2 4 5 1.8 0 1.08 10.29 9.24 1 4 2 52.93 Å² 0 79.16 m³·mol^-1 30.68 Å³ 5 1 Yes Yes No No DB07901 324.8 1 3 5 4 3 4.1 5 0.00831 mg/mL 4.5 -4.6 17.94 4.1 0 4 1 50.7 Å² 5 104.88 m³·mol^-1 35.32 Å³ 3 1 Yes Yes No No DB07176 223.2 2 3 2 4 2 1.2 1 1.14 mg/mL 1.09 -2.3 -1.9 3.62 -1 4 2 80.39 Å² 1 57.83 m³·mol^-1 21.34 Å³ 2 1 Yes Yes No No DB03906 692.6 2 4 11 8 9 6.7 8 0.000717 mg/mL 3.87 -6 3.53 0 4 2 92.22 Å² 9 194.91 m³·mol^-1 77.87 Å³ 9 1 No No No Yes DB02705 386.5 3 1 5 5 4 3.7 3 0.00361 mg/mL 3.53 -5 12.05 11.21 2 4 4 91 Å² 4 129.69 m³·mol^-1 44.91 Å³ 4 1 Yes Yes No No DB04336 288.7 3 1 5 5 2 2.0 2 0.0931 mg/mL 2.03 -3.5 11.76 11.14 1 3 4 91 Å² 3 92.53 m³·mol^-1 28.26 Å³ 2 1 Yes Yes No No DB13386 302.4 2 2 3 3 4 3.2 1 0.0143 mg/mL 2.82 -4.3 13.62 -3.2 0 3 2 49.69 Å² 1 85.75 m³·mol^-1 35.02 Å³ 4 1 Yes Yes No No DB01967 403.5 1 3 6 6 4 2.5 6 0.288 mg/mL 1.98 -3.2 11.91 3.76 0 4 1 71.41 Å² 5 111.39 m³·mol^-1 44.87 Å³ 4 1 Yes Yes No No DB04450 294.4 4 4 12 5 1 1.6 8 10.1 mg/mL 0.98 -1.5 12.48 -3 0 5 4 90.15 Å² 8 74.52 m³·mol^-1 32.27 Å³ 1 1 Yes Yes No No DB03249 350.3 2 5 7 10 2 0.6 5 4.89 mg/mL -0.33 -1.9 1.3 -3.9 -2 7 3 134.63 Å² 5 75.87 m³·mol^-1 31.57 Å³ 2 1 Yes Yes No No DB07638 318.3 2 2 3 3 4 3.9 1 0.0532 mg/mL 3.6 -3.8 9.35 -4.9 0 3 2 49.69 Å² 1 81.09 m³·mol^-1 30.4 Å³ 4 1 Yes Yes No No DB02422 372.4 7 7 12 10 2 -2.8 5 369.0 mg/mL -3.6 0 12.34 -3 0 10 7 169.3 Å² 5 79.23 m³·mol^-1 35.22 Å³ 2 1 No No No No DB07835 348.4 2 2 8 4 4 3.7 6 0.000615 mg/mL 3.53 -5.8 14.78 -0.084 0 2 2 58.2 Å² 6 103.34 m³·mol^-1 40.4 Å³ 4 1 Yes Yes No Yes DB02518 131.1 2 3 4 4 0 -0.4 2 43.6 mg/mL -0.76 -0.48 3.89 -1.5 -1 3 2 66.4 Å² 2 29.94 m³·mol^-1 12.49 Å³ 0 1 Yes No No No DB07421 411.3 3 5 8 8 2 3.0 8 0.0107 mg/mL 3.05 -4.6 11.57 -2 0 7 3 131.33 Å² 8 97.45 m³·mol^-1 36.92 Å³ 2 1 Yes Yes No No DB01454 193.2 1 0 3 3 2 2.0 3 3.22 mg/mL 1.86 -1.8 10.14 1 3 1 30.49 Å² 3 54.25 m³·mol^-1 21.49 Å³ 2 1 Yes Yes Yes No DB03982 335.3 2 5 7 6 3 3.5 3 0.00842 mg/mL 3.34 -4.6 2.52 -6.7 -2 5 2 94.91 Å² 4 89.32 m³·mol^-1 32.19 Å³ 3 1 Yes Yes No No DB13226 173.2 1 3 4 4 0 1.7 4 10.9 mg/mL 0.49 -1.2 4.2 -1.8 -1 3 2 66.4 Å² 4 43.61 m³·mol^-1 18.29 Å³ 0 1 Yes Yes No No DB04175 302.1 2 4 6 5 2 2.9 4 0.0424 mg/mL 2.94 -3.8 3.37 -2 4 3 90.39 Å² 4 69.8 m³·mol^-1 27.62 Å³ 2 1 Yes Yes No No DB14471 414.5 0 2 11 3 3 7.8 11 3.9e-05 mg/mL 8.11 -7 -6.8 0 2 0 43.37 Å² 11 125.94 m³·mol^-1 49.15 Å³ 3 0 No No No Yes DB03475 350.4 4 5 11 7 2 1.2 8 1.47 mg/mL 0.52 -2.4 4.94 3.75 -1 6 4 110.1 Å² 8 94.74 m³·mol^-1 36.89 Å³ 2 1 Yes Yes No No DB03920 101.1 2 2 3 3 0 0.5 0 99.9 mg/mL -0.19 -0.01 4.7 2.36 -1 3 2 49.33 Å² 2 25.69 m³·mol^-1 9.69 Å³ 0 1 Yes No No No DB03262 457.5 2 5 5 9 4 0.7 4 0.146 mg/mL 1.02 -3.5 8.12 4.31 0 7 2 130.24 Å² 4 108.92 m³·mol^-1 44.46 Å³ 4 1 Yes Yes No No DB07493 341.2 2 2 0 4 4 3.0 0 3.2 10.8 -2.6 0 3 2 58.2 Å² 0 86.62 m³·mol^-1 30.99 Å³ 4 1 Yes Yes No No DB04199 270.2 3 5 13 7 0 -0.3 10 8.94 mg/mL 0.51 -1.5 1.51 -3.4 -2 5 3 113.29 Å² 10 58.97 m³·mol^-1 25.89 Å³ 0 1 Yes Yes No No DB14623 78.5 0 1 0 1 0 0.7 0 91.1 mg/mL 0.31 0.06 19.33 -9.1 0 1 0 17.07 Å² 0 16.5 m³·mol^-1 6.45 Å³ 0 1 Yes No Yes No DB08570 240.2 3 6 5 8 1 0.6 2 0.633 mg/mL 0.5 -2.6 3.61 -4.7 -1 6 3 132.45 Å² 3 57.48 m³·mol^-1 20.88 Å³ 1 1 Yes Yes No No DB04716 309.3 0 2 1 4 4 5.4 1 0.00742 mg/mL 3.67 -4.6 11.71 3.32 0 2 2 57.78 Å² 1 87.16 m³·mol^-1 32.84 Å³ 4 1 Yes Yes No No DB08333 247.3 1 2 5 4 2 3.4 4 0.0475 mg/mL 3.65 -3.7 9 2.26 0 3 1 58.89 Å² 4 68.8 m³·mol^-1 26.74 Å³ 2 1 Yes Yes No No DB03523 375.4 1 3 4 3 4 5.5 3 0.000539 mg/mL 6.27 -5.8 3.38 0.75 -1 3 1 50.19 Å² 3 102.61 m³·mol^-1 38.43 Å³ 4 1 No No No No DB01910 381.4 6 7 10 12 3 -5.1 7 4.63 mg/mL -5.1 -1.9 1.95 10.18 1 11 6 208.65 Å² 7 92.68 m³·mol^-1 37.69 Å³ 3 0 No No No Yes DB07881 476.5 4 6 18 9 2 1.4 14 0.0025 mg/mL 1.76 -5.3 1.24 -1.2 -2 6 4 142.03 Å² 14 121.4 m³·mol^-1 48.57 Å³ 2 1 Yes Yes No No DB02715 463.6 2 2 8 5 5 5.4 6 0.00178 mg/mL 5.03 -5.4 9.55 9 1 5 2 62.16 Å² 6 132.46 m³·mol^-1 50.69 Å³ 5 1 No No No Yes DB14703 576.6 3 8 9 9 5 2.4 6 0.0457 mg/mL 1.22 -4.1 -2.5 -3.4 -1 8 3 155.27 Å² 6 142.94 m³·mol^-1 57.93 Å³ 5 1 No No No Yes DB07011 377.4 0 1 5 6 5 3.5 5 0.0737 mg/mL 2.84 -3.7 8.16 1 5 0 48.75 Å² 5 116.08 m³·mol^-1 41.33 Å³ 5 1 Yes Yes No No DB13772 363.4 1 3 1 6 4 1.4 1 0.96 mg/mL 0.83 -2.6 5.4 6.09 -1 6 1 64.09 Å² 2 97.02 m³·mol^-1 36.42 Å³ 4 1 Yes Yes No No DB07376 251.3 1 3 3 4 2 2.0 2 0.545 mg/mL 1.21 -2.7 -1.9 4.89 -1 4 1 57.61 Å² 2 67.56 m³·mol^-1 25.42 Å³ 2 1 Yes Yes No No DB13941 535.5 0 2 6 6 6 5.6 6 0.0167 mg/mL 5.27 -4.5 8.47 3 6 0 38.74 Å² 6 153.42 m³·mol^-1 59.56 Å³ 6 0 No No Yes Yes DB01998 454.5 8 8 20 11 2 -0.5 12 15.0 mg/mL -1.3 -1.5 11.85 -2.7 0 11 8 189.53 Å² 12 105.59 m³·mol^-1 47.59 Å³ 2 0 No No No No DB13431 334.4 2 4 13 6 1 2.4 10 0.145 mg/mL 2.14 -3.4 4.42 -1.2 -1 4 2 86.71 Å² 10 91.56 m³·mol^-1 36.7 Å³ 1 1 Yes Yes No No DB01759 142.1 2 3 3 4 1 -3.3 1 92.3 mg/mL -0.5 -0.19 9.3 -3.1 0 4 2 66.76 Å² 1 35.27 m³·mol^-1 12.63 Å³ 1 1 Yes No No No DB04327 749.1 2 4 44 9 0 12.4 43 4.03e-05 mg/mL 12.23 -7.3 1.87 10 0 4 2 136 Å² 43 220.7 m³·mol^-1 95.03 Å³ 0 0 No No No No DB02904 119.1 3 3 5 4 0 -4.1 3 465.0 mg/mL -3.9 0.59 3.75 9.95 0 4 3 83.55 Å² 3 27.05 m³·mol^-1 11.36 Å³ 0 1 Yes No No No DB04166 137.1 1 2 0 3 1 2.4 0 6.81 mg/mL 1.45 -1.3 4.89 1.95 -1 3 2 63.32 Å² 1 38.01 m³·mol^-1 13.29 Å³ 1 1 Yes No No No DB08624 291.4 3 2 6 6 2 0.6 7 0.13 mg/mL 0.78 -3.4 17.79 12 2 6 4 117.88 Å² 6 88.29 m³·mol^-1 30.44 Å³ 2 1 Yes Yes No No DB04297 302.4 2 3 8 5 1 2.7 4 0.0425 mg/mL 2.41 -3.8 9.57 3.36 0 4 2 69.64 Å² 6 90.24 m³·mol^-1 34.06 Å³ 1 1 Yes Yes No No DB02303 240.0 2 2 0 4 1 -0.3 0 12.6 mg/mL -0.17 -1.3 10.89 -8.1 0 2 2 58.2 Å² 0 38.47 m³·mol^-1 15.21 Å³ 1 1 Yes No No No DB06897 407.9 2 3 8 5 4 5.0 7 0.0221 mg/mL 4.95 -4.3 15.96 3.67 0 4 2 71.18 Å² 7 116.95 m³·mol^-1 43.85 Å³ 4 1 Yes Yes No Yes DB03064 253.3 2 3 10 4 1 4.2 9 0.0538 mg/mL 3.24 -3.7 6.66 -5.3 -1 3 2 66.4 Å² 9 71.08 m³·mol^-1 29.71 Å³ 1 1 Yes Yes No No DB08478 279.6 3 0 2 5 1 1.4 5 0.0329 mg/mL 1.63 -3.9 18.07 9.65 1 5 3 102.78 Å² 2 63.33 m³·mol^-1 22.99 Å³ 1 1 Yes Yes No No DB07595 381.2 1 2 4 5 4 4.1 4 0.00151 mg/mL 0.65 -5.4 11.65 5.02 1 3 2 57.7 Å² 4 118.71 m³·mol^-1 36.91 Å³ 4 1 Yes Yes No No DB13367 395.9 0 2 10 6 2 3.5 10 0.0624 mg/mL 3.34 -3.8 9.1 1 4 0 65.07 Å² 10 104.81 m³·mol^-1 43 Å³ 2 1 Yes Yes No No DB07660 418.3 5 5 15 9 2 -0.2 10 0.592 mg/mL -0.11 -2.8 12.5 9.9 1 6 5 144.99 Å² 10 107.41 m³·mol^-1 44.67 Å³ 2 1 Yes Yes No No DB07793 402.9 2 3 5 7 4 1.2 3 0.128 mg/mL 0.68 -3.5 11.4 1.45 0 4 2 104.86 Å² 4 104 m³·mol^-1 40.5 Å³ 4 1 Yes Yes No No DB11345 152.2 0 1 0 1 2 2.1 0 0.88 mg/mL 2.55 -2.2 -7.5 0 1 0 17.07 Å² 0 44.49 m³·mol^-1 17.73 Å³ 2 1 Yes No Yes No DB04046 194.2 4 4 6 6 1 -2.0 2 862.0 mg/mL -2.3 0.65 12.21 -3 0 6 4 99.38 Å² 2 40.67 m³·mol^-1 18.38 Å³ 1 1 Yes No No No DB07194 397.5 3 5 8 7 3 3.3 6 0.0037 mg/mL 3.33 -5 13.12 0.86 0 6 3 100.03 Å² 6 120.24 m³·mol^-1 43.45 Å³ 3 1 Yes Yes No Yes DB03250 311.4 4 5 6 6 3 0.3 2 1.39 mg/mL 0.095 -2.4 12.46 1.64 0 6 4 103.04 Å² 2 74.69 m³·mol^-1 30.93 Å³ 3 1 Yes Yes No No DB13581 339.5 1 2 9 4 2 4.8 8 0.0582 mg/mL 3.99 -3.8 14.09 9.2 1 3 1 49.77 Å² 8 97.7 m³·mol^-1 40.08 Å³ 2 1 Yes Yes No No DB03923 959.7 11 17 33 27 4 -4.3 22 2.83 mg/mL -5.1 -2.5 0.83 4.95 -4 20 11 413.32 Å² 23 213.05 m³·mol^-1 87.65 Å³ 4 0 No No No Yes DB07759 256.2 1 2 3 3 2 3.3 3 0.0504 mg/mL 3.14 -3.7 3.13 -4.7 -1 2 1 50.44 Å² 3 56.69 m³·mol^-1 21.35 Å³ 2 1 Yes Yes No No DB04762 378.3 6 9 15 11 1 -3.9 10 0.819 mg/mL -4.8 -2.7 0.98 10.12 -3 10 6 186.51 Å² 10 82.78 m³·mol^-1 33.69 Å³ 1 1 No No No No DB07471 457.9 1 2 7 7 4 4.7 7 0.0104 mg/mL 3.1 -4.6 14.13 6 0 5 1 88.6 Å² 7 128.32 m³·mol^-1 46.75 Å³ 4 1 Yes Yes No Yes DB06834 362.4 2 3 6 6 4 2.2 4 0.0203 mg/mL 2.19 -4.2 13.91 4.38 0 3 3 82.94 Å² 4 105.26 m³·mol^-1 39.47 Å³ 4 1 Yes Yes No No DB01542 287.4 0 1 6 3 2 3.4 6 0.0462 mg/mL 3.36 -3.8 9.19 1 2 0 29.54 Å² 6 85.66 m³·mol^-1 32.99 Å³ 2 1 Yes Yes Yes No DB08462 290.3 2 3 5 5 3 3.1 3 0.0199 mg/mL 3.45 -4.2 14.44 3.97 0 4 2 66.91 Å² 4 87.11 m³·mol^-1 31.02 Å³ 3 1 Yes Yes No No DB07079 284.4 0 2 8 3 1 2.4 7 0.00897 mg/mL 2.49 -4.5 10.19 -4.9 0 3 1 43.37 Å² 7 76.71 m³·mol^-1 30.44 Å³ 1 1 Yes Yes No No DB15597 296.4 1 1 6 3 2 3.0 6 0.0292 mg/mL 3.17 -4 16.45 9.71 1 2 1 46.33 Å² 6 90.91 m³·mol^-1 33.18 Å³ 2 1 Yes Yes No No DB08737 282.3 2 2 3 3 4 4.0 1 0.0226 mg/mL 4.11 -4.1 9.35 -4.9 0 3 2 49.69 Å² 1 80.5 m³·mol^-1 30.07 Å³ 4 1 Yes Yes No No DB01481 288.4 1 2 1 2 4 3.9 0 0.0128 mg/mL 3.41 -4.4 19.38 -0.88 0 2 1 37.3 Å² 0 84.7 m³·mol^-1 34.06 Å³ 4 1 Yes Yes Yes No DB14054 488.7 4 5 6 5 5 5.7 2 0.0114 mg/mL 4.23 -4.6 4.74 -2.8 -1 5 4 97.99 Å² 2 136.83 m³·mol^-1 56.63 Å³ 5 1 Yes No No No DB08378 292.3 3 5 8 7 2 0.0 6 2.03 mg/mL -0.23 -2.2 4.21 0.91 -1 6 3 106.94 Å² 6 73.83 m³·mol^-1 29.65 Å³ 2 1 Yes Yes No No DB02045 87.2 1 0 3 1 0 1.0 3 18.0 mg/mL 1.14 -0.69 10.21 1 1 1 26.02 Å² 3 28.39 m³·mol^-1 11.68 Å³ 0 1 Yes No Yes No DB07992 213.2 1 3 3 5 2 1.1 2 0.787 mg/mL 1.29 -2.4 -1.8 -1 3 2 79.39 Å² 2 49.12 m³·mol^-1 19.37 Å³ 2 1 Yes Yes No No DB02078 178.2 0 0 9 4 0 -0.3 9 16.7 mg/mL -0.016 -1 -3.5 0 4 0 36.92 Å² 9 46.14 m³·mol^-1 20.81 Å³ 0 1 Yes Yes Yes No DB13410 247.1 3 1 4 5 1 1.6 3 0.0951 mg/mL 2.24 -3.4 14.79 6.25 0 5 4 80.5 Å² 2 91.32 m³·mol^-1 22.36 Å³ 1 1 Yes Yes No No DB07915 218.2 2 4 6 4 1 1.8 1 0.359 mg/mL 1.72 -2.8 3.25 -6.1 -1 4 2 74.6 Å² 4 60.71 m³·mol^-1 21.7 Å³ 1 1 Yes Yes No No DB08287 354.5 2 3 8 6 2 1.3 7 0.315 mg/mL 0.76 -3 14.96 8.76 1 5 2 98.49 Å² 7 93.1 m³·mol^-1 38.31 Å³ 2 1 Yes Yes No No DB15643 129.2 2 0 5 3 1 -1.3 5 400.0 mg/mL -1.1 0.49 9.78 1 3 2 41.06 Å² 5 38.69 m³·mol^-1 15.71 Å³ 1 1 Yes No No No DB08330 294.3 0 1 6 3 2 4.2 5 0.000931 mg/mL 4.44 -5.5 -4.8 0 2 0 35.53 Å² 6 88.7 m³·mol^-1 32.43 Å³ 2 1 Yes Yes Yes No DB07594 352.4 2 3 5 6 4 3.7 3 0.104 mg/mL 3.49 -3.5 9.21 3.07 0 5 3 87.6 Å² 3 99.05 m³·mol^-1 37.26 Å³ 4 1 Yes Yes No No DB13724 285.3 0 3 4 8 2 1.8 4 0.109 mg/mL 1.72 -3.4 -2.1 0 4 0 98.18 Å² 5 66.88 m³·mol^-1 27.28 Å³ 2 1 Yes Yes No No DB06991 346.4 3 3 8 6 2 3.4 6 0.00582 mg/mL 2.9 -4.8 9.97 2.02 0 4 3 83.12 Å² 6 98.96 m³·mol^-1 38.53 Å³ 2 1 Yes Yes No No DB03018 121.2 1 0 0 1 1 1.9 0 4.48 mg/mL 2.17 -1.4 5.18 0 1 1 26.02 Å² 0 40.84 m³·mol^-1 14.41 Å³ 1 1 Yes No Yes No DB06737 298.4 1 3 3 3 3 3.4 2 0.0139 mg/mL 3.76 -4.3 3.67 -7.6 -1 3 1 54.37 Å² 2 83.69 m³·mol^-1 31.16 Å³ 3 1 Yes Yes No No DB01594 357.8 1 3 4 5 3 2.4 4 0.012 mg/mL 2.7 -4.5 10.68 -2.5 0 4 1 76.69 Å² 3 90.99 m³·mol^-1 34.12 Å³ 3 1 Yes Yes No No DB02290 440.3 6 10 16 15 2 -1.9 10 4.2 mg/mL -4.4 -2 1.76 -3 -2 10 8 229.43 Å² 10 101.63 m³·mol^-1 38.89 Å³ 2 0 No No No No DB14010 218.3 0 0 4 3 2 2.3 4 0.723 mg/mL 2.14 -2.5 17.44 9.58 1 2 1 28.26 Å² 4 66.91 m³·mol^-1 25.47 Å³ 2 1 Yes Yes Yes No DB07557 316.5 0 2 1 2 4 4.4 1 0.00129 mg/mL 4.19 -5.4 19.4 -7.1 0 2 0 34.14 Å² 1 91.88 m³·mol^-1 37.77 Å³ 4 1 Yes Yes Yes No DB13515 309.4 0 1 7 2 2 4.3 7 0.0059 mg/mL 5.01 -4.7 18.78 9.12 1 2 0 20.31 Å² 7 97.27 m³·mol^-1 35.86 Å³ 2 1 No Yes Yes No DB02911 242.3 4 2 1 6 3 1.1 1 0.311 mg/mL 0.82 -2.9 19.3 6.98 0 6 4 101.88 Å² 1 75.4 m³·mol^-1 25.39 Å³ 3 1 Yes Yes No No DB07360 464.5 3 4 8 7 4 4.4 7 0.00349 mg/mL 4.89 -5.1 10.17 3.86 0 5 3 91.83 Å² 7 116.11 m³·mol^-1 43.76 Å³ 4 1 Yes Yes No Yes DB03281 326.3 7 7 11 10 2 -3.7 4 545.0 mg/mL -3.8 0.22 11.98 -3 0 10 7 169.3 Å² 4 66.83 m³·mol^-1 30.11 Å³ 2 1 No No No No DB08627 224.3 1 2 3 2 1 3.0 1 0.151 mg/mL 2.93 -3.2 6.87 -6.1 -1 2 1 37.3 Å² 2 67.69 m³·mol^-1 24.79 Å³ 1 1 Yes Yes Yes No DB13479 280.4 0 0 6 2 3 4.0 6 0.0597 mg/mL 4.23 -3.7 9.27 1 2 0 6.48 Å² 6 90.66 m³·mol^-1 33.76 Å³ 3 1 Yes Yes Yes Yes DB03409 169.2 1 2 0 3 2 -0.1 1 10.9 mg/mL -1.3 -1.2 2.09 11.64 0 3 2 49.33 Å² 1 44.28 m³·mol^-1 18.03 Å³ 2 1 Yes No No No DB03589 118.0 2 5 4 5 0 0.7 0 14.5 mg/mL 0.025 -0.91 1.56 -2 5 2 91.67 Å² 2 19.78 m³·mol^-1 8.05 Å³ 0 1 Yes No No No DB03642 526.6 2 6 10 10 4 3.5 8 0.0394 mg/mL 2.37 -4.1 12.03 -1.1 0 6 2 138.68 Å² 7 136.25 m³·mol^-1 53.56 Å³ 4 1 No No No Yes DB01994 229.2 2 4 4 6 3 1.4 3 0.199 mg/mL -0.015 -3.1 15.33 0.59 0 5 2 75.34 Å² 3 65.31 m³·mol^-1 23.92 Å³ 3 1 Yes Yes No No DB01820 533.6 4 7 17 10 3 4.3 11 3.45 2.53 -1.9 -2 7 4 153.11 Å² 12 143.01 m³·mol^-1 54.96 Å³ 3 0 No No No Yes DB07277 450.0 1 4 8 8 3 1.2 7 0.291 mg/mL 0.22 -3.2 9.22 -3.1 0 5 1 96.02 Å² 6 105.03 m³·mol^-1 44.92 Å³ 3 1 Yes Yes No Yes DB04593 587.7 6 6 19 13 2 0.5 15 0.0418 mg/mL -3.7 -4.2 4.03 12.93 1 10 8 241.41 Å² 15 174.64 m³·mol^-1 61.4 Å³ 2 0 No No No No DB13557 446.0 0 1 8 5 4 4.4 8 0.00639 mg/mL 4.13 -4.8 7.5 1 4 0 36.02 Å² 8 125.25 m³·mol^-1 49.23 Å³ 4 1 Yes Yes Yes Yes DB06916 420.5 1 4 7 9 5 2.7 6 0.321 mg/mL 2.1 -3.1 14.84 6.25 0 7 1 94.4 Å² 6 125.17 m³·mol^-1 44.64 Å³ 5 1 Yes Yes No Yes DB02578 374.4 6 7 17 11 0 -3.9 12 1.07 mg/mL -4.9 -2.5 3.2 8.14 -1 8 6 187.92 Å² 12 87.89 m³·mol^-1 37.69 Å³ 0 0 No No No No DB02790 480.3 4 8 12 14 3 -0.4 8 5.51 mg/mL -0.92 -1.9 1.63 -3.7 -2 9 5 201.39 Å² 8 98.57 m³·mol^-1 38.77 Å³ 3 1 Yes No No Yes DB07141 372.5 2 2 4 5 3 4.5 5 0.00269 mg/mL 4.65 -5.1 17.61 7.29 1 5 2 87.05 Å² 5 113.53 m³·mol^-1 43.06 Å³ 3 1 Yes Yes No No DB07167 339.4 2 3 6 6 3 2.7 5 0.374 mg/mL 2.38 -3 10.01 3.99 0 4 2 89.5 Å² 4 97.52 m³·mol^-1 36.94 Å³ 3 1 Yes Yes No No DB03094 216.2 4 3 5 7 1 -4.2 4 59.5 mg/mL -5.1 -0.56 3.68 8.76 1 6 4 121.68 Å² 4 51.31 m³·mol^-1 21.18 Å³ 1 1 Yes No No No DB03810 161.2 3 4 6 5 0 -3.0 4 38.1 mg/mL -2.9 -0.63 2.02 9.6 -1 5 3 100.62 Å² 4 35.76 m³·mol^-1 14.98 Å³ 0 1 Yes No No No DB14679 408.6 0 1 5 3 5 5.3 5 0.00175 mg/mL 4.76 -5.4 -4.8 0 2 0 35.53 Å² 4 120.29 m³·mol^-1 49.19 Å³ 5 1 Yes Yes Yes No DB08469 335.4 0 3 5 6 3 2.9 4 0.0687 mg/mL 3.26 -3.7 -3.3 0 3 0 68.46 Å² 4 98.84 m³·mol^-1 36.66 Å³ 3 1 Yes Yes No No DB04159 220.2 2 3 3 5 2 -1.5 3 9.39 mg/mL -2 -1.4 2.3 8.83 0 4 4 99.34 Å² 3 57.41 m³·mol^-1 21.59 Å³ 2 1 Yes No No No DB03292 169.1 4 5 6 6 0 -5.1 3 34.7 mg/mL -3.8 -0.69 1.4 9.83 -1 6 4 120.85 Å² 3 31.08 m³·mol^-1 12.86 Å³ 0 1 Yes No No No DB04114 298.8 1 1 1 2 4 4.0 1 0.00163 mg/mL 4.11 -5.3 8.07 1 2 1 38.91 Å² 1 88.44 m³·mol^-1 33.11 Å³ 4 1 Yes Yes Yes No DB14043 299.5 2 2 18 3 0 6.1 16 0.00136 mg/mL 4.98 -5.3 15.46 -1.3 0 2 2 49.33 Å² 16 90.09 m³·mol^-1 40.05 Å³ 0 1 Yes Yes No No DB07511 262.3 0 3 1 4 3 2.5 2 0.0269 mg/mL 2.94 -4 -1.8 0 3 0 61.17 Å² 1 74.75 m³·mol^-1 27.35 Å³ 3 1 Yes Yes No No DB01697 504.4 11 11 18 16 3 -6.8 7 554.0 mg/mL -6.5 0.04 11.22 -3.6 0 16 11 268.68 Å² 7 100.75 m³·mol^-1 46.29 Å³ 3 0 No No No Yes DB13485 294.3 2 4 4 7 2 1.0 4 0.26 mg/mL 1.39 -3 7.18 3.66 0 6 2 107.2 Å² 3 75.97 m³·mol^-1 28.91 Å³ 2 1 Yes Yes No No DB02243 582.8 2 4 14 9 4 4.5 11 0.0144 mg/mL 2.19 -4.6 4.55 7.75 2 9 2 115.03 Å² 11 162.04 m³·mol^-1 64.04 Å³ 4 0 No No No Yes DB13512 399.2 1 4 9 7 2 3.2 7 0.00872 mg/mL 3.17 -4.7 15.54 -2.5 0 4 1 95.59 Å² 8 98.71 m³·mol^-1 37.14 Å³ 2 1 Yes Yes No No DB04060 305.2 3 5 7 8 2 -0.5 4 -1.4 1.24 -2.6 -2 6 4 125.32 Å² 4 68.57 m³·mol^-1 27.65 Å³ 2 1 Yes No No No DB04348 515.7 5 7 12 8 4 2.2 7 0.0771 mg/mL -0.53 -3.8 -1.1 0.28 -1 7 5 144.16 Å² 7 132.19 m³·mol^-1 57.33 Å³ 4 1 No No No Yes DB02406 102.1 1 2 4 2 0 1.1 3 40.3 mg/mL 1.37 -0.4 5.01 -1 2 1 37.3 Å² 3 26.47 m³·mol^-1 11.23 Å³ 0 1 Yes No Yes No DB08636 192.2 2 4 5 4 1 1.4 1 0.623 mg/mL 2.12 -2.5 2.93 -6.4 -1 4 2 74.6 Å² 3 50.39 m³·mol^-1 18.48 Å³ 1 1 Yes Yes No No DB15251 604.7 9 6 26 16 1 -0.3 21 0.0835 mg/mL -3.4 -3.9 3.42 12.05 1 12 11 277.5 Å² 19 178.23 m³·mol^-1 63.74 Å³ 1 0 No No No No DB04068 390.2 3 7 9 12 2 -0.7 6 8.13 mg/mL -1.2 -1.7 1.77 -4.3 -2 8 4 171.93 Å² 6 71.11 m³·mol^-1 29.43 Å³ 2 1 Yes No No No DB15618 150.2 0 1 5 1 0 2.2 3 0.0608 mg/mL 2.45 -3.4 19.6 -7.3 0 1 0 17.07 Å² 5 50.7 m³·mol^-1 18.02 Å³ 0 1 Yes No Yes No DB14717 319.3 0 4 1 7 4 2.4 1 0.0725 mg/mL 2.36 -3.6 17.76 4.84 0 5 0 86.21 Å² 2 100.39 m³·mol^-1 32.12 Å³ 4 1 Yes Yes No No DB08175 268.4 1 2 10 3 0 4.2 7 0.00868 mg/mL 4.1 -4.5 5.05 -4.1 -1 3 1 46.53 Å² 9 80.86 m³·mol^-1 32.11 Å³ 0 1 Yes Yes No No DB03246 150.1 4 4 5 5 1 -1.9 1 1070.0 mg/mL -2.3 0.85 11.31 -3 0 5 4 90.15 Å² 1 29.96 m³·mol^-1 13.53 Å³ 1 1 Yes No No No DB14735 314.5 1 1 8 2 2 6.8 7 0.00152 mg/mL 6.6 -5.3 9.47 -4.9 0 2 1 29.46 Å² 7 99.6 m³·mol^-1 39.01 Å³ 2 1 No No Yes No DB08259 270.4 3 3 11 5 1 2.2 8 0.231 mg/mL 2.22 -3.1 4.49 -0.62 -1 3 3 78.43 Å² 8 73.29 m³·mol^-1 31.61 Å³ 1 1 Yes Yes No No DB13229 303.2 1 3 3 5 1 1.8 3 0.661 mg/mL 1.61 -2.7 7.89 0 3 1 66.48 Å² 3 66.03 m³·mol^-1 25.4 Å³ 1 1 Yes Yes No No DB03564 118.2 2 2 4 2 0 0.2 2 162.0 mg/mL -0.035 0.14 15.12 -2.5 0 2 2 40.46 Å² 2 32.89 m³·mol^-1 13.54 Å³ 0 1 Yes No No No DB07768 288.4 1 2 1 2 4 3.3 0 0.0333 mg/mL 3.37 -3.9 19.09 -0.88 0 2 1 37.3 Å² 0 84.43 m³·mol^-1 33.76 Å³ 4 1 Yes Yes Yes No DB08199 312.3 3 4 12 7 1 0.7 8 0.194 mg/mL 0.53 -3.2 3.54 -5.5 -1 4 4 104.73 Å² 8 76.71 m³·mol^-1 30.38 Å³ 1 1 Yes Yes No No DB04541 154.2 1 2 0 4 2 -0.6 0 197.0 mg/mL -1.4 0.11 11.35 -4.2 0 2 1 49.41 Å² 0 37.79 m³·mol^-1 15.11 Å³ 2 1 Yes No No No DB07297 399.5 2 2 6 6 5 3.9 6 0.0636 mg/mL 3.34 -3.8 17.79 9.25 1 5 2 66.22 Å² 6 120.95 m³·mol^-1 44.63 Å³ 5 1 Yes Yes No Yes DB03458 381.4 5 7 10 12 3 -4.9 7 6.81 mg/mL -4.8 -1.8 1.91 9.54 1 11 5 185.87 Å² 7 93.57 m³·mol^-1 37.71 Å³ 3 1 No No No Yes DB07323 432.5 2 4 8 6 3 2.2 7 0.00456 mg/mL 1.54 -5 4.07 8.67 0 5 2 86.71 Å² 6 116.71 m³·mol^-1 45.11 Å³ 3 1 Yes Yes No Yes DB04433 253.3 3 2 4 7 2 -1.4 5 1.6 mg/mL -2.1 -2.2 11.27 12.17 1 5 4 111.31 Å² 4 75.71 m³·mol^-1 26.68 Å³ 2 1 Yes No No No DB07894 278.2 3 4 8 4 1 0.9 5 0.406 mg/mL 1.63 -2.8 3.62 -6.1 -1 4 3 77.76 Å² 5 66.34 m³·mol^-1 25.29 Å³ 1 1 Yes Yes No No DB06952 192.2 2 3 3 4 2 1.2 1 8.8 mg/mL 1.83 -1.3 2.85 -5.1 -1 4 2 66.76 Å² 1 48.77 m³·mol^-1 18.05 Å³ 2 1 Yes Yes No No DB03921 272.3 0 3 2 4 4 2.7 2 0.0273 mg/mL 3.28 -4 14.33 3.71 0 3 1 54.46 Å² 2 81.04 m³·mol^-1 28.69 Å³ 4 1 Yes Yes No No DB02707 248.1 3 5 10 7 0 -0.8 7 9.04 mg/mL 0.7 -1.4 1.78 -2 5 3 113.29 Å² 7 48.48 m³·mol^-1 20.13 Å³ 0 1 Yes Yes No No DB08407 441.5 4 6 9 8 5 2.3 5 0.0139 mg/mL 3.24 -4.5 2.96 -3.4 -1 7 4 133.16 Å² 5 116.81 m³·mol^-1 44.81 Å³ 5 1 Yes Yes No No DB04207 276.3 5 6 14 8 0 -5.5 11 5.25 mg/mL -5.4 -1.7 1.44 10.89 -1 8 5 149.95 Å² 11 63.95 m³·mol^-1 28.14 Å³ 0 1 Yes No No No DB01668 300.3 1 4 1 6 4 0.9 0 1.95 mg/mL 1.46 -2.2 9.41 -4.2 0 5 1 89.9 Å² 0 74.26 m³·mol^-1 29.01 Å³ 4 1 Yes Yes No No DB03238 129.1 1 0 0 1 1 1.4 0 8.24 mg/mL 1.43 -1.2 2.05 0 1 1 26.02 Å² 0 31.19 m³·mol^-1 10.5 Å³ 1 1 Yes No Yes No DB03303 180.2 5 6 10 6 0 -2.3 5 255.0 mg/mL -2.7 0.15 3.57 -3 -1 6 5 118.22 Å² 5 37.17 m³·mol^-1 16.38 Å³ 0 1 Yes No No No DB02175 104.1 2 4 4 4 0 -0.5 2 197.0 mg/mL -0.33 0.28 2.43 -2 4 2 74.6 Å² 2 18.99 m³·mol^-1 8.13 Å³ 0 1 Yes No No No DB04620 129.2 1 2 0 3 1 -1.4 1 171.0 mg/mL -1.8 0.12 2.48 9.83 0 3 2 63.32 Å² 1 32.46 m³·mol^-1 13.23 Å³ 1 1 Yes No No No DB07406 440.5 3 4 8 9 4 1.8 6 0.00961 mg/mL 1.08 -4.7 9.31 8.43 1 5 4 119.22 Å² 6 120.62 m³·mol^-1 47.61 Å³ 4 1 Yes Yes No Yes DB07333 476.5 2 4 9 8 5 4.1 9 0.0262 mg/mL 3.49 -4.3 9.2 4.72 0 6 2 106.35 Å² 8 128.18 m³·mol^-1 49.71 Å³ 5 1 Yes Yes No Yes DB13543 308.0 4 4 9 4 0 -0.7 5 39.7 mg/mL -0.65 -0.89 12.63 -3.5 0 4 4 80.92 Å² 5 50.47 m³·mol^-1 21.05 Å³ 0 1 Yes No No No DB02311 124.2 0 1 1 1 0 0.0 2 46.9 mg/mL -0.56 -0.42 -6.6 0 1 0 17.07 Å² 2 32.76 m³·mol^-1 12.97 Å³ 0 1 Yes No Yes No DB01547 333.4 2 2 4 5 4 1.6 2 2.15 mg/mL 1.02 -2.2 13.64 8.9 1 5 2 62.16 Å² 2 91.99 m³·mol^-1 36.19 Å³ 4 1 Yes Yes No No DB08524 285.3 1 3 8 5 2 2.2 6 0.0417 mg/mL 2.24 -3.8 8.27 -4.9 0 4 1 66.84 Å² 6 77.76 m³·mol^-1 29.06 Å³ 2 1 Yes Yes No No DB03550 359.4 4 6 10 9 2 -3.2 7 8.96 mg/mL -3.4 -1.6 1.83 9.23 -1 7 4 150.03 Å² 7 83.05 m³·mol^-1 35.64 Å³ 2 1 Yes No No No DB06906 183.2 1 3 3 6 1 0.7 3 16.2 mg/mL 1.2 -1 12.6 1.91 0 5 2 98.33 Å² 3 46.44 m³·mol^-1 17.33 Å³ 1 1 Yes Yes No No DB08329 290.4 1 4 2 6 2 0.1 2 1.96 mg/mL -0.27 -2.2 10.55 0 4 1 97.54 Å² 2 67.46 m³·mol^-1 27.86 Å³ 2 1 Yes Yes No No DB13948 312.4 2 2 8 5 2 3.1 8 0.0197 mg/mL 1.69 -4.2 8.32 10.2 1 5 2 74.51 Å² 7 89.3 m³·mol^-1 34.23 Å³ 2 1 Yes Yes No No DB07884 280.3 1 2 4 5 2 2.5 3 1.62 mg/mL 2.64 -2.2 12.28 -3.3 0 3 1 58.64 Å² 3 72.37 m³·mol^-1 27.69 Å³ 2 1 Yes Yes No No DB01933 482.5 3 2 3 8 8 2.6 2 0.0789 mg/mL 3.41 -3.8 10.8 9.52 1 5 3 89.68 Å² 2 133.4 m³·mol^-1 51.47 Å³ 8 1 Yes No No No DB03827 451.5 1 4 21 8 0 3.0 20 0.00116 mg/mL -1.5 -5.6 1.27 -6.7 0 4 0 101.96 Å² 20 126.88 m³·mol^-1 50.31 Å³ 0 1 Yes No No No DB02526 336.4 2 2 5 6 4 3.0 3 0.00488 mg/mL 2.72 -4.9 9.14 10.6 1 4 3 112.58 Å² 4 127.95 m³·mol^-1 37.45 Å³ 4 1 Yes Yes No No DB03105 133.1 3 3 6 4 0 -3.3 4 268.0 mg/mL -3.3 0.3 2.36 9.22 0 4 3 83.55 Å² 4 31.55 m³·mol^-1 13.48 Å³ 0 1 Yes No No No DB07795 286.2 4 5 5 6 3 1.3 1 0.151 mg/mL 1.81 -3.3 6.32 -3.9 -1 6 4 107.22 Å² 1 74.88 m³·mol^-1 27.64 Å³ 3 1 Yes Yes No No DB01964 390.5 2 5 4 8 3 0.4 3 0.519 mg/mL 0.37 -2.9 8.14 -3.6 0 6 2 127 Å² 3 86.35 m³·mol^-1 36.82 Å³ 3 1 Yes Yes No No DB01700 338.2 6 7 9 12 2 -3.8 5 2.79 mg/mL -4.8 -2.1 1.22 4.8 -2 9 6 203.38 Å² 5 69.14 m³·mol^-1 28.57 Å³ 2 0 No No No No DB07317 189.2 1 1 2 3 2 1.9 1 1.35 mg/mL 1.68 -2.2 15.65 -0.84 0 2 1 38.33 Å² 2 54.65 m³·mol^-1 19.94 Å³ 2 1 Yes Yes Yes No DB13820 330.4 0 2 4 4 3 3.3 4 0.0856 mg/mL 3.18 -3.6 8.02 1 4 0 40.62 Å² 4 94.22 m³·mol^-1 35.83 Å³ 3 1 Yes Yes No No DB14152 444.7 2 2 6 2 4 8.5 4 0.000182 mg/mL 6.84 -6.4 19.49 -0.26 0 2 2 40.46 Å² 4 135.64 m³·mol^-1 55.91 Å³ 4 1 No No No No DB15661 329.3 3 5 8 10 2 1.2 5 5.77 mg/mL -0.36 -1.8 8.21 -3.7 0 7 4 140.92 Å² 5 74.74 m³·mol^-1 31.66 Å³ 2 1 Yes Yes No No DB04526 210.2 6 6 8 7 1 -3.2 2 485.0 mg/mL -3.6 0.36 11.29 -3 0 7 6 130.61 Å² 2 41.89 m³·mol^-1 18.93 Å³ 1 1 No No No No DB02725 196.2 3 2 5 4 1 -2.2 4 4.0 mg/mL -2.6 -1.7 2.63 9.74 1 4 3 89.34 Å² 4 56.02 m³·mol^-1 20.59 Å³ 1 1 Yes No No No DB07481 279.3 2 3 5 8 2 1.5 4 0.253 mg/mL 0.28 -3 11.03 5.45 0 4 4 121.6 Å² 4 73.55 m³·mol^-1 28.51 Å³ 2 1 Yes Yes No No DB04127 230.1 5 6 8 8 1 -3.6 3 33.6 mg/mL -2.4 -0.84 1.22 -3.7 -2 7 5 136.68 Å² 3 40.83 m³·mol^-1 18.19 Å³ 1 1 Yes No No No DB04136 485.5 5 6 27 10 0 1.3 23 0.00707 mg/mL 1.96 -4.8 1.51 9.38 -1 8 5 168.77 Å² 23 120.03 m³·mol^-1 53.69 Å³ 0 1 Yes No No No DB04513 340.9 2 2 8 4 2 3.2 8 0.00172 mg/mL 2.45 -5.3 9.72 10.38 1 3 2 72.19 Å² 7 91.03 m³·mol^-1 36.12 Å³ 2 1 Yes Yes No No DB02261 523.7 1 3 27 8 0 6.6 26 0.000225 mg/mL 2.01 -6.4 1.86 -4.1 0 4 0 94.12 Å² 26 151.67 m³·mol^-1 63.09 Å³ 0 0 No No No No DB02617 341.3 1 2 9 3 2 4.7 8 0.00472 mg/mL 4.96 -4.9 13.42 6.77 0 2 1 38.05 Å² 8 91.66 m³·mol^-1 35.84 Å³ 2 1 Yes Yes Yes No DB01749 90.1 0 0 3 2 0 -0.0 3 181.0 mg/mL 0.078 0.3 -3.8 0 2 0 18.46 Å² 3 24.06 m³·mol^-1 10.3 Å³ 0 1 Yes No Yes No DB01709 186.1 4 6 8 7 0 -2.6 4 20.3 mg/mL -1.6 -0.96 0.81 -3.1 -3 6 4 124.29 Å² 4 31.26 m³·mol^-1 13.36 Å³ 0 1 Yes No No No DB08385 270.3 1 3 4 4 3 2.7 2 0.0886 mg/mL 1.79 -3.5 4.06 4.92 -1 3 1 53.43 Å² 2 76.42 m³·mol^-1 29.33 Å³ 3 1 Yes Yes No No DB02915 350.4 1 3 3 4 3 4.4 4 0.00224 mg/mL 3.99 -5.2 13.07 2.65 0 4 1 50.7 Å² 4 85.92 m³·mol^-1 32.83 Å³ 3 1 Yes Yes No No DB03847 191.1 4 6 8 7 0 -3.7 5 22.5 mg/mL -3.6 -0.93 1.48 9.54 -2 7 4 137.92 Å² 5 37.58 m³·mol^-1 16.24 Å³ 0 1 Yes No No No DB02665 134.2 1 0 1 1 2 1.2 1 0.0104 mg/mL 1.34 -4.2 9.62 1 0 1 27.64 Å² 1 52.99 m³·mol^-1 15.84 Å³ 2 1 Yes No Yes No DB03428 241.2 1 2 2 5 3 1.0 2 0.323 mg/mL 0.91 -2.9 11.59 6.64 0 3 2 67.01 Å² 2 69.03 m³·mol^-1 24.93 Å³ 3 1 Yes Yes No No DB13638 627.7 4 11 15 18 4 -1.2 9 1.11 mg/mL -2 -2.8 3.37 -1.5 -1 12 4 229.49 Å² 10 159.47 m³·mol^-1 60.39 Å³ 4 0 No No No Yes DB02794 752.6 11 14 26 21 4 -4.9 17 0.0905 mg/mL -4.5 -3.9 1.21 8.14 -3 18 12 348.99 Å² 17 174.94 m³·mol^-1 70.58 Å³ 4 0 No No No Yes DB14088 330.5 1 2 16 2 0 6.8 15 0.000104 mg/mL 7.11 -6.5 4.89 -1 2 1 37.3 Å² 15 110.27 m³·mol^-1 40.58 Å³ 0 0 No No No No DB09193 237.3 1 0 2 1 3 3.6 2 0.000872 mg/mL 3.79 -5.4 10.28 1 1 1 12.03 Å² 2 76.29 m³·mol^-1 28.18 Å³ 3 1 Yes Yes Yes No DB03888 456.4 0 1 11 4 3 6.0 11 0.00182 mg/mL 6.28 -5.4 9.42 1 3 0 30.29 Å² 11 136.03 m³·mol^-1 49.91 Å³ 3 0 No No No Yes DB03876 178.2 1 1 1 3 2 1.5 0 0.328 mg/mL 1.05 -2.8 8.48 1 2 2 64.5 Å² 1 59.45 m³·mol^-1 18.24 Å³ 2 1 Yes Yes No No DB08939 279.4 2 3 9 5 1 -0.9 8 3.55 mg/mL -1.5 -1.9 2.74 7.41 0 4 2 75.63 Å² 8 67.83 m³·mol^-1 29.23 Å³ 1 1 Yes No No No DB07893 343.3 3 5 13 7 1 1.4 10 0.671 mg/mL 1.7 -2.7 1.52 -1.6 -2 5 3 112.93 Å² 10 83.51 m³·mol^-1 33.84 Å³ 1 1 Yes Yes No No DB07137 337.4 1 2 5 7 4 1.9 4 0.111 mg/mL 0.97 -3.5 15.02 -3.2 0 5 1 86.49 Å² 4 93.14 m³·mol^-1 35.73 Å³ 4 1 Yes Yes No No DB04030 398.5 2 3 6 5 5 3.9 3 0.00982 mg/mL 4.4 -4.6 8.45 -0.61 0 3 2 65.7 Å² 3 117.29 m³·mol^-1 43.58 Å³ 5 1 Yes Yes No No DB04696 560.6 2 3 4 4 5 7.0 2 0.000323 mg/mL 7.48 -6.2 7.78 -6.7 0 3 2 66.76 Å² 2 127.54 m³·mol^-1 47.36 Å³ 5 0 No No No No DB13837 348.8 2 3 5 5 3 2.0 3 0.0626 mg/mL 2.24 -3.8 10.67 -2.3 0 4 2 73.13 Å² 3 87.52 m³·mol^-1 33.1 Å³ 3 1 Yes Yes No No DB08036 311.3 1 1 0 4 6 3.7 0 0.00528 mg/mL 3.03 -4.8 13.29 -1.5 0 1 3 60.68 Å² 0 93.42 m³·mol^-1 34.42 Å³ 6 1 Yes Yes No No DB07349 455.5 3 6 24 10 0 1.8 21 1.59 mg/mL 2.49 -2.5 1.89 -3 -1 6 2 151.65 Å² 21 106.77 m³·mol^-1 46.57 Å³ 0 1 Yes Yes No No DB02601 167.2 2 3 2 4 1 -1.1 2 7.44 mg/mL -1.8 -1.4 1.74 8.57 0 4 3 83.55 Å² 2 42.34 m³·mol^-1 16.18 Å³ 1 1 Yes No No No DB07538 417.4 2 3 3 7 3 2.0 4 0.0546 mg/mL 1.97 -3.9 8.76 1.47 0 4 3 126.25 Å² 4 104.23 m³·mol^-1 36.15 Å³ 3 1 Yes Yes No No DB13445 271.4 0 1 3 2 3 3.2 3 0.0429 mg/mL 3.91 -3.8 19.18 8.98 1 2 0 20.31 Å² 3 83.66 m³·mol^-1 31.92 Å³ 3 1 Yes Yes Yes No DB00234 313.4 1 0 6 4 3 3.0 6 0.0223 mg/mL 3.28 -4.2 7.91 1 4 1 39.72 Å² 6 89.48 m³·mol^-1 34.51 Å³ 3 1 Yes Yes Yes Yes DB15609 398.4 2 2 6 3 2 5.7 6 0.000675 mg/mL 4.51 -5.8 7.87 10.72 1 3 2 45.15 Å² 6 102.56 m³·mol^-1 40.25 Å³ 2 1 Yes Yes No No DB03799 203.2 1 2 3 3 0 -0.2 5 12.8 mg/mL -0.85 -1.2 1.59 9.5 0 3 2 63.32 Å² 5 37.81 m³·mol^-1 15.85 Å³ 0 1 Yes No No No DB08727 356.5 0 1 10 5 3 4.8 10 0.00985 mg/mL 4.56 -4.6 3.73 0 3 0 56.85 Å² 10 102.66 m³·mol^-1 42.67 Å³ 3 1 Yes Yes No Yes DB02378 730.9 7 7 18 14 2 4.0 14 0.0155 mg/mL 2.78 -4.7 11.17 -0.79 0 7 7 204.06 Å² 14 195.87 m³·mol^-1 79.71 Å³ 2 0 No No No No DB04560 230.2 2 6 11 6 0 -1.6 9 2.94 mg/mL -0.09 -1.9 3.97 -7.1 -2 6 2 108.74 Å² 9 52.43 m³·mol^-1 22.3 Å³ 0 1 Yes Yes No No DB02916 346.3 4 7 6 12 3 -3.0 4 5.93 mg/mL -2.6 -1.8 11.3 4.99 0 10 4 188.7 Å² 4 74.72 m³·mol^-1 31.07 Å³ 3 1 Yes No No No DB08124 393.4 2 4 3 7 5 1.4 2 0.123 mg/mL 0.52 -3.5 10.93 0.78 0 5 2 101.3 Å² 3 107.13 m³·mol^-1 40.53 Å³ 5 1 Yes Yes No No DB03390 191.2 4 5 9 6 0 -1.2 5 -1.5 3.69 -4.1 -1 5 4 106.86 Å² 5 42.2 m³·mol^-1 18.1 Å³ 0 1 Yes No No No DB07862 269.3 2 2 3 5 3 2.6 3 0.167 mg/mL 3.18 -3.2 16.77 5.98 0 4 2 82.75 Å² 3 82.66 m³·mol^-1 30.23 Å³ 3 1 Yes Yes No No DB15614 384.6 1 1 8 1 3 7.7 5 0.000374 mg/mL 7.07 -6 18.31 -1.3 0 1 1 20.23 Å² 7 124.3 m³·mol^-1 49.02 Å³ 3 1 No No Yes Yes DB02803 152.2 2 2 5 2 1 0.8 3 27.1 mg/mL 0.86 -0.75 14.2 -2.9 0 2 2 40.46 Å² 3 43.59 m³·mol^-1 16.7 Å³ 1 1 Yes No No No DB13407 308.3 1 3 4 6 3 3.2 3 0.378 mg/mL 0.79 -2.9 10.56 3.59 0 4 1 65.54 Å² 3 88 m³·mol^-1 32.76 Å³ 3 1 Yes Yes No No DB13316 307.4 1 2 9 5 1 3.3 9 0.05 mg/mL 3.52 -3.8 10.01 1 3 1 64.63 Å² 9 84.73 m³·mol^-1 34.36 Å³ 1 1 Yes Yes No No DB04069 197.2 1 2 0 3 3 1.4 0 1.8 mg/mL 2.14 -2 4.88 0 3 1 51.8 Å² 0 61.82 m³·mol^-1 21.47 Å³ 3 1 Yes Yes No No DB03617 937.9 18 17 30 27 6 -11. 13 71.1 mg/mL -9.1 -1.1 11.18 7.33 1 27 18 439.01 Å² 13 199.34 m³·mol^-1 90.74 Å³ 6 0 No No No Yes DB13283 278.3 2 4 3 6 2 1.1 3 0.229 mg/mL 0.91 -3.1 6.12 5 -1 5 2 97.97 Å² 2 73.78 m³·mol^-1 28.05 Å³ 2 1 Yes Yes No No DB13276 423.5 1 2 7 7 4 3.1 7 0.0357 mg/mL 2.93 -4.1 10.61 8.31 1 5 1 71.11 Å² 7 118.17 m³·mol^-1 46.51 Å³ 4 1 Yes Yes No Yes DB09233 598.0 1 4 8 11 5 4.8 6 0.00397 mg/mL 5.05 -5.2 19.47 3.69 0 8 1 129.47 Å² 9 156.05 m³·mol^-1 60.78 Å³ 5 0 No No No Yes DB02051 645.7 2 6 18 11 4 6.5 16 0.000118 mg/mL 6.23 -6.7 13.1 -3.6 0 6 2 153.94 Å² 17 171.29 m³·mol^-1 67.8 Å³ 4 0 No No No Yes DB12728 273.5 0 0 5 1 2 5.5 5 0.000461 mg/mL 5.41 -5.8 10.08 1 1 0 3.24 Å² 5 89.24 m³·mol^-1 35.27 Å³ 2 1 No Yes Yes No DB03630 250.1 0 0 2 0 1 2.6 1 0.028 mg/mL 3.39 -4 9.92 -9.7 0 0 1 0 Å² 1 52.26 m³·mol^-1 18.99 Å³ 1 1 Yes No Yes No DB02353 494.4 7 12 13 17 2 -4.0 7 37.5 mg/mL -7.5 -1.2 -2.1 -3 -3 15 5 284.4 Å² 7 99.09 m³·mol^-1 40.22 Å³ 2 0 No No No No DB02201 102.0 0 4 0 4 0 1.8 2 467.0 mg/mL -0.33 0.53 2.43 -2 4 0 80.26 Å² 2 40.66 m³·mol^-1 7.33 Å³ 0 1 Yes No No No DB02256 228.2 2 4 4 7 2 0.9 2 90.6 mg/mL -1.5 -0.4 9.71 -3 0 5 3 99.1 Å² 2 51.05 m³·mol^-1 21.06 Å³ 2 1 Yes No No No DB07907 160.2 2 3 8 3 0 2.0 6 11.2 mg/mL 1.83 -1.2 4.42 -3.8 -1 3 2 57.53 Å² 6 41.77 m³·mol^-1 18.19 Å³ 0 1 Yes Yes No No DB03864 108.2 2 2 5 2 0 -0.7 2 40.5 mg/mL -0.74 -0.43 9.92 -2.9 0 2 3 40.46 Å² 2 26.7 m³·mol^-1 10.98 Å³ 0 1 Yes No No No DB07189 464.5 2 4 7 6 6 4.0 6 0.000513 mg/mL 4.3 -6 4.09 3.46 -1 5 2 88.52 Å² 6 129.82 m³·mol^-1 50.58 Å³ 6 1 Yes Yes No Yes DB02110 619.6 2 4 10 8 8 7.3 8 0.369 mg/mL 7.37 -3.2 3.72 -2 4 2 94.32 Å² 8 169.77 m³·mol^-1 68.25 Å³ 8 0 No No No Yes DB11380 302.4 1 3 5 6 3 2.6 4 0.0211 mg/mL 2.96 -4.2 10.21 3.93 0 4 2 79.9 Å² 4 90.56 m³·mol^-1 32.31 Å³ 3 1 Yes Yes No No DB13593 272.3 0 3 2 4 3 2.6 2 0.0187 mg/mL 1.63 -4.2 19.68 5.64 0 3 0 51.44 Å² 2 74.7 m³·mol^-1 28.78 Å³ 3 1 Yes Yes No No DB07028 416.6 2 3 8 5 2 3.6 6 0.00355 mg/mL 3.61 -5.1 2.97 -1.4 -1 4 2 75.63 Å² 6 89.84 m³·mol^-1 35.58 Å³ 2 1 Yes Yes No No DB13469 210.2 0 4 0 4 3 1.1 0 1.72 mg/mL 1.26 -2.1 1.69 0 4 0 59.92 Å² 0 56.09 m³·mol^-1 20.11 Å³ 3 1 Yes Yes No No DB07890 260.2 3 4 8 4 1 0.8 5 1.44 mg/mL 1.49 -2.3 3.62 -5.8 -1 4 3 77.76 Å² 5 66.12 m³·mol^-1 25.21 Å³ 1 1 Yes Yes No No DB08585 456.5 5 7 21 10 0 -0.0 16 0.22 mg/mL 0.22 -3.3 1.79 -1.5 -2 7 5 162.26 Å² 16 109.48 m³·mol^-1 46.57 Å³ 0 1 Yes Yes No No DB04186 308.3 2 3 4 6 4 1.3 2 0.101 mg/mL 2.01 -3.5 10.86 3.84 0 3 2 74.33 Å² 2 88.85 m³·mol^-1 30.97 Å³ 4 1 Yes Yes No No DB04472 208.2 1 3 4 7 1 1.8 3 2.7 mg/mL 1.34 -1.9 13.73 -3.5 0 5 1 95.48 Å² 4 52.45 m³·mol^-1 18.73 Å³ 1 1 Yes Yes No No DB07460 468.9 3 3 8 9 4 4.1 7 0.0211 mg/mL 4.91 -4.4 12.79 4.02 0 8 3 100.64 Å² 7 128.7 m³·mol^-1 49.53 Å³ 4 1 Yes Yes No Yes DB02820 1026.9 8 15 23 27 9 -1.6 14 0.349 mg/mL -3.6 -3.5 1.86 7.56 -2 20 5 383.66 Å² 15 301.37 m³·mol^-1 97.42 Å³ 9 0 No No No Yes DB15584 286.2 4 5 5 6 3 1.5 1 0.138 mg/mL 2.4 -3.3 6.57 -5.4 -1 6 4 107.22 Å² 1 74.89 m³·mol^-1 27.73 Å³ 3 1 Yes Yes No No DB01851 242.5 0 0 12 1 0 5.2 12 1.14e-05 mg/mL 1.32 -7.4 1 0 0 0 Å² 12 91.4 m³·mol^-1 33.6 Å³ 0 1 Yes Yes No No DB02320 221.2 5 5 7 7 1 -2.5 2 255.0 mg/mL -3.2 0.06 11.47 -2.1 0 6 5 119.25 Å² 2 47.02 m³·mol^-1 21 Å³ 1 1 Yes No No No DB08800 289.8 0 1 6 3 2 3.4 6 0.441 mg/mL 3.81 -2.8 8.76 1 3 0 19.37 Å² 6 86.08 m³·mol^-1 32.25 Å³ 2 1 Yes Yes Yes No DB06948 323.4 1 3 5 6 4 4.6 5 0.0205 mg/mL 4.33 -4.2 9.88 2 0 5 2 75.72 Å² 5 94.16 m³·mol^-1 35.97 Å³ 4 1 Yes Yes No No DB13476 295.5 0 0 7 1 2 5.6 7 0.000617 mg/mL 5.62 -5.7 10.74 1 1 0 3.24 Å² 7 96.94 m³·mol^-1 36.46 Å³ 2 1 No No Yes No DB02101 279.2 3 3 1 7 3 -0.3 1 2.66 mg/mL -0.68 -2 8.67 -4.9 0 4 3 110.52 Å² 1 62.6 m³·mol^-1 24.5 Å³ 3 1 Yes No No No DB03054 252.7 0 0 0 0 0 2.7 0 1.88 mg/mL 2.28 -2.1 0 0 0 0 Å² 0 29.79 m³·mol^-1 11.76 Å³ 0 1 Yes No Yes No DB04257 254.4 1 2 14 2 0 6.1 13 0.000447 mg/mL 5.89 -5.8 4.99 -1 2 1 37.3 Å² 13 78.2 m³·mol^-1 32.87 Å³ 0 0 No No No No DB13509 180.2 1 3 4 4 1 1.2 3 36.2 mg/mL 1.24 -0.76 3.41 -7.1 -1 3 1 63.6 Å² 3 44.45 m³·mol^-1 16.96 Å³ 1 1 Yes Yes No No DB06980 231.3 1 2 6 3 2 3.5 5 0.106 mg/mL 3.59 -3.3 4.82 -1 2 2 53.09 Å² 5 66.83 m³·mol^-1 25.68 Å³ 2 1 Yes Yes No No DB02847 119.2 3 2 4 3 0 -1.4 2 585.0 mg/mL -1.2 0.69 13.61 9.27 1 3 3 66.48 Å² 2 31.23 m³·mol^-1 12.84 Å³ 0 1 Yes No No No DB03355 447.4 6 9 11 15 3 -3.9 7 -4.5 2.69 6.3 -1 13 6 238.03 Å² 6 98.1 m³·mol^-1 42.31 Å³ 3 0 No No No Yes DB07722 197.2 1 3 5 5 1 1.3 4 1.93 mg/mL 1.13 -2 15.9 -2.4 0 4 1 75.28 Å² 5 51 m³·mol^-1 19.45 Å³ 1 1 Yes Yes No No DB07870 361.7 1 3 6 5 2 4.1 6 0.0104 mg/mL 4.22 -4.5 2.78 0.2 -1 4 1 68.65 Å² 6 78.28 m³·mol^-1 30.63 Å³ 2 1 Yes Yes No No DB04162 306.2 5 8 10 12 1 -0.2 6 7.49 mg/mL -3.7 -1.6 5.9 -3 -1 9 7 194.29 Å² 7 73.15 m³·mol^-1 26.74 Å³ 1 1 No No No No DB07778 374.4 1 2 5 6 4 5.0 5 0.00215 mg/mL 5.25 -5.2 14.26 -3.7 0 3 1 67.87 Å² 5 104.09 m³·mol^-1 37.34 Å³ 4 1 No Yes No No DB08350 372.4 0 3 5 6 4 2.9 4 0.00841 mg/mL 2.44 -4.6 14.58 3.84 0 4 1 71.11 Å² 4 108.39 m³·mol^-1 40.15 Å³ 4 1 Yes Yes No No DB08527 356.4 2 5 3 9 4 0.6 3 0.261 mg/mL 0.24 -3.1 10.67 0.9 0 5 3 149.75 Å² 3 91.63 m³·mol^-1 34.41 Å³ 4 1 Yes Yes No No DB07414 396.5 1 4 5 6 4 2.9 3 0.0289 mg/mL 2.68 -4.1 6.08 0.095 -1 5 1 87.04 Å² 4 107.02 m³·mol^-1 40.9 Å³ 4 1 Yes Yes No No DB07640 322.4 0 2 11 4 1 5.9 11 0.0044 mg/mL 5 -4.9 -4.7 0 4 0 52.6 Å² 11 94.59 m³·mol^-1 38.52 Å³ 1 0 No Yes No No DB03126 544.3 5 9 13 16 4 -0.9 10 1.91 mg/mL -2 -2.5 2.25 5.01 -2 12 5 230.47 Å² 10 123.45 m³·mol^-1 48.36 Å³ 4 0 No No No Yes DB08147 387.4 1 4 10 5 3 4.2 8 0.000881 mg/mL 4.92 -5.6 3.1 1.75 -1 5 1 74.68 Å² 9 111.8 m³·mol^-1 40.96 Å³ 3 1 Yes Yes No Yes DB08741 354.4 2 2 5 7 4 2.4 5 0.142 mg/mL 2.49 -3.4 17.32 7.15 1 7 2 105.51 Å² 5 101.99 m³·mol^-1 37.51 Å³ 4 1 Yes Yes No No DB07987 414.5 2 4 11 7 3 3.0 8 0.00985 mg/mL 4.06 -4.6 7.24 -2.8 0 3 3 91.82 Å² 8 111.91 m³·mol^-1 41.91 Å³ 3 1 Yes Yes No Yes DB06838 179.2 1 1 4 3 1 1.2 4 3.11 mg/mL 1.22 -1.8 6.97 0 2 1 52.32 Å² 4 49.89 m³·mol^-1 19.38 Å³ 1 1 Yes Yes No No DB06957 462.9 2 5 7 8 4 2.4 5 0.178 mg/mL 2.36 -3.4 8.01 5.39 0 7 3 109.76 Å² 5 122.62 m³·mol^-1 46.82 Å³ 4 1 Yes Yes No No DB02011 254.2 5 6 11 8 0 -5.1 7 5.85 mg/mL -4.3 -1.6 1.48 9.28 -1 7 5 149.95 Å² 7 53.64 m³·mol^-1 22.61 Å³ 0 1 Yes No No No DB06861 226.3 2 2 8 4 1 0.3 7 0.437 mg/mL 0.43 -2.7 14.75 12.87 1 4 3 87.17 Å² 7 73.55 m³·mol^-1 25.7 Å³ 1 1 Yes Yes No No DB02450 342.3 2 4 9 6 3 3.0 7 0.156 mg/mL 3.47 -3.3 3.62 -4.7 -2 6 2 93.06 Å² 7 87.84 m³·mol^-1 34.75 Å³ 3 1 Yes Yes No Yes DB08540 388.5 0 2 5 6 4 3.1 4 0.118 mg/mL 3.27 -3.5 5.55 0 5 0 58.03 Å² 4 107.38 m³·mol^-1 41.96 Å³ 4 1 Yes Yes No No DB01460 216.3 0 0 5 2 2 3.0 5 0.353 mg/mL 3.02 -2.8 17.16 10.08 1 1 1 19.03 Å² 5 69.94 m³·mol^-1 26.41 Å³ 2 1 Yes Yes Yes No DB03990 641.6 10 12 19 18 4 -2.8 9 48.3 mg/mL -3.9 -1.1 11.97 -3 0 17 10 294.27 Å² 10 138.69 m³·mol^-1 59.43 Å³ 4 0 No No No Yes DB02395 290.3 2 4 7 6 3 -0.2 4 5.38 mg/mL -0.83 -1.7 13.6 -1.6 0 5 2 82.54 Å² 5 80.46 m³·mol^-1 30.95 Å³ 3 1 Yes No No No DB14195 226.3 2 0 4 2 2 4.2 4 0.048 mg/mL 3.66 -3.7 6.42 0 2 2 24.06 Å² 4 73.91 m³·mol^-1 26.89 Å³ 2 1 Yes Yes Yes No DB13613 185.6 0 1 0 2 2 4.1 0 0.734 mg/mL 1.96 -2.4 9.34 -8.5 0 1 1 29.1 Å² 0 44.31 m³·mol^-1 16.81 Å³ 2 1 Yes No Yes No DB03767 402.5 2 3 12 8 2 1.4 10 0.126 mg/mL 1.23 -3.5 8.2 -1.7 0 5 2 103.69 Å² 9 108.34 m³·mol^-1 42.44 Å³ 2 1 Yes Yes No No DB07229 357.4 2 1 5 5 4 3.9 3 0.000278 mg/mL 3.3 -6.2 9.35 11.22 1 3 3 99.69 Å² 4 128.76 m³·mol^-1 40.34 Å³ 4 1 Yes Yes No No DB01760 152.2 0 2 2 3 1 1.2 2 61.4 mg/mL 1.35 -0.39 0.88 0 3 0 35.01 Å² 2 42.31 m³·mol^-1 16.41 Å³ 1 1 Yes No Yes No DB14200 264.4 1 1 3 2 3 4.3 3 0.0135 mg/mL 4.62 -4.3 6.08 0 2 1 24.92 Å² 3 82.4 m³·mol^-1 30.06 Å³ 3 1 Yes Yes Yes No DB04225 115.1 2 2 3 3 0 0.8 0 26.0 mg/mL 0.2 -0.65 4.85 2.67 -1 3 2 49.33 Å² 2 31.36 m³·mol^-1 11.69 Å³ 0 1 Yes No No No DB02777 622.8 1 4 33 9 0 9.2 32 9.31e-05 mg/mL 4.56 -6.8 1.86 -6.7 0 4 1 108.36 Å² 32 180.18 m³·mol^-1 74.12 Å³ 0 0 No No No No DB02279 150.1 1 3 3 3 1 1.3 1 2.42 mg/mL 1.49 -1.8 2.69 -9.5 -1 3 1 54.37 Å² 2 38.26 m³·mol^-1 14.07 Å³ 1 1 Yes No No No DB02783 322.2 5 7 12 10 1 -3.8 8 1.91 mg/mL -3.7 -2.2 1.71 4.99 -3 9 5 158.44 Å² 8 79.46 m³·mol^-1 27.92 Å³ 1 1 Yes No No No DB07130 357.2 2 4 7 5 2 3.3 5 0.00606 mg/mL 3.28 -4.8 3.09 -5 -2 5 2 83.83 Å² 5 75.3 m³·mol^-1 30.08 Å³ 2 1 Yes Yes No No DB07083 379.5 2 2 9 5 3 3.0 7 0.0127 mg/mL 2.61 -4.5 15.59 7.66 1 3 2 75.43 Å² 7 110.66 m³·mol^-1 42.21 Å³ 3 1 Yes Yes No Yes DB07440 214.3 1 3 3 3 1 2.3 2 0.26 mg/mL 2.7 -2.9 -1.8 -1 3 1 54.37 Å² 2 55.35 m³·mol^-1 22.21 Å³ 1 1 Yes Yes No No DB03323 342.3 8 8 12 11 2 -4.7 4 586.0 mg/mL -4.7 0.23 11.25 -3 0 11 8 189.53 Å² 4 68.34 m³·mol^-1 31.57 Å³ 2 0 No No No No DB01639 262.2 3 5 7 7 1 -0.9 4 0.499 mg/mL -4.4 -2.8 1.59 -6.6 -2 5 3 107.94 Å² 4 61.15 m³·mol^-1 23.36 Å³ 1 1 Yes No No No DB13576 122.1 0 3 0 3 1 1.4 0 0.0189 mg/mL -0.17 -4.3 2.79 4.19 -1 3 0 53.02 Å² 3 41.99 m³·mol^-1 10.86 Å³ 3 1 Yes Yes No No DB13474 275.4 0 0 2 1 3 3.7 2 0.122 mg/mL 4 -3.4 7.84 1 1 0 3.24 Å² 2 89.4 m³·mol^-1 30.58 Å³ 3 1 Yes Yes Yes No DB03419 112.1 0 2 0 4 1 1.6 0 26.5 mg/mL -0.86 -0.63 9.77 -5.5 0 2 2 58.2 Å² 0 25.97 m³·mol^-1 9.37 Å³ 1 1 Yes No No No DB07422 474.3 2 4 7 7 2 3.5 6 0.00848 mg/mL 4.21 -4.8 11.77 -4 0 5 2 104.38 Å² 7 92.01 m³·mol^-1 34.12 Å³ 2 1 Yes Yes No No DB04389 770.5 9 15 19 24 6 -5.6 12 2.98 mg/mL -10 -2.4 1 5.29 -3 19 9 361.14 Å² 12 165.58 m³·mol^-1 66.22 Å³ 6 0 No No No Yes DB03908 642.8 6 6 25 12 2 2.5 19 2.07 11.69 -3.7 0 8 6 175.32 Å² 19 172.09 m³·mol^-1 70.1 Å³ 2 0 No No No No DB02861 344.3 2 3 5 5 2 1.5 4 0.0118 mg/mL 1.81 -4.5 9.95 -1.3 0 3 2 89.26 Å² 4 77.45 m³·mol^-1 30.08 Å³ 2 1 Yes Yes No No DB08420 434.3 4 5 12 8 3 1.3 9 0.0391 mg/mL 2.19 -4 12.55 7.7 1 6 4 139.68 Å² 8 115.6 m³·mol^-1 45.92 Å³ 3 1 Yes Yes No Yes DB08621 356.2 3 5 9 6 1 0.3 6 2.27 mg/mL -0.22 -2.2 7.65 -2.8 0 5 3 103.7 Å² 6 79.88 m³·mol^-1 32.29 Å³ 1 1 Yes Yes No No DB14475 90.1 2 3 3 3 0 -0.4 1 562.0 mg/mL -0.47 0.79 3.78 -3.7 -1 3 2 57.53 Å² 1 18.84 m³·mol^-1 8.06 Å³ 0 1 Yes No No No DB02894 361.3 1 4 3 11 3 -1.7 3 10.1 mg/mL -0.62 -1.6 11.09 -4 0 8 1 149.68 Å² 3 66.31 m³·mol^-1 30.88 Å³ 3 1 Yes No No No DB02454 317.2 4 7 6 11 3 -2.9 3 3.25 mg/mL -4.6 -2 0.83 4.93 -2 9 4 165.84 Å² 3 68.11 m³·mol^-1 26.55 Å³ 3 1 Yes No No No DB03436 784.4 7 7 2 22 6 -1.5 1 0.0966 mg/mL -2.8 -4 2.82 -5.7 -1 19 7 345.88 Å² 13 167.86 m³·mol^-1 71.8 Å³ 1 0 No No No No DB02136 750.8 10 13 29 19 2 -0.7 19 0.0329 mg/mL -2 -4.4 3.22 -3 14 10 306.73 Å² 20 179.8 m³·mol^-1 74.16 Å³ 2 0 No No No No DB01831 533.4 5 8 12 15 5 -4.0 9 1.11 mg/mL -1.8 -2.7 0.77 6.92 -1 11 6 233.95 Å² 9 126.78 m³·mol^-1 50.17 Å³ 5 0 No No No Yes DB08714 327.4 0 4 6 7 3 4.0 6 0.106 mg/mL 3.38 -3.5 1.64 0 5 0 78.86 Å² 6 104.21 m³·mol^-1 36.84 Å³ 3 1 Yes Yes No Yes DB08386 378.4 0 3 5 5 5 4.2 5 0.00258 mg/mL 4.55 -5.2 14.98 4.32 0 4 1 63.69 Å² 5 111.96 m³·mol^-1 41.38 Å³ 5 1 Yes Yes No No DB01658 423.3 4 6 11 10 2 -0.5 8 0.157 mg/mL -5.6 -3.5 1.78 6.98 0 7 3 158.91 Å² 8 95.17 m³·mol^-1 36.48 Å³ 2 1 Yes No No No DB07547 398.5 2 5 6 6 3 4.2 6 0.00406 mg/mL 4.04 -5 3.82 -9 -1 5 2 107.26 Å² 4 102.72 m³·mol^-1 40.53 Å³ 3 1 Yes Yes No No DB07607 485.3 0 3 3 4 4 3.7 4 0.0208 mg/mL 3.92 -4.4 11.8 4.89 0 3 1 58.64 Å² 4 129.46 m³·mol^-1 45.36 Å³ 4 1 Yes No No No DB13297 191.2 2 2 6 3 1 0.9 3 0.498 mg/mL 0.86 -2.6 15.38 -0.43 0 2 2 49.33 Å² 4 56.07 m³·mol^-1 21.23 Å³ 1 1 Yes Yes No No DB13754 223.2 1 1 4 5 2 1.4 4 4.93 mg/mL 1.19 -1.7 12.68 -4.6 0 3 1 56.79 Å² 4 55.7 m³·mol^-1 22.22 Å³ 2 1 Yes Yes No No DB08282 360.8 1 2 6 5 3 3.4 5 0.00321 mg/mL 4.07 -5 10.86 -1.8 0 3 1 58.64 Å² 5 97.58 m³·mol^-1 35.3 Å³ 3 1 Yes Yes No No DB04748 698.9 3 7 19 12 4 4.4 16 0.00941 mg/mL 3.56 -4.9 7.05 2.89 0 8 3 155.74 Å² 15 185.98 m³·mol^-1 74.3 Å³ 4 0 No No No Yes DB06943 311.4 0 2 6 4 2 2.1 5 0.0177 mg/mL 2.26 -4.2 9.92 -4.9 0 3 1 46.61 Å² 4 82.57 m³·mol^-1 32.65 Å³ 2 1 Yes Yes No No DB00147 167.2 2 4 4 4 1 0.0 2 11.7 mg/mL 0.18 -1.2 7.97 4.11 0 4 2 70.42 Å² 2 43.87 m³·mol^-1 16.28 Å³ 1 1 Yes Yes No No DB08391 403.4 0 4 5 8 5 3.4 5 0.0608 mg/mL 3.32 -3.8 5.37 0 8 0 82.49 Å² 5 111.29 m³·mol^-1 42.39 Å³ 5 1 Yes Yes No No DB08025 420.5 2 3 7 6 4 3.9 6 0.00334 mg/mL 4.56 -5.1 12 5.21 0 5 2 76.14 Å² 6 118.7 m³·mol^-1 46.01 Å³ 4 1 Yes Yes No Yes DB02642 245.2 3 4 8 6 1 -0.2 5 2.87 mg/mL 0.48 -1.9 1.55 -1 4 3 95.86 Å² 5 56.18 m³·mol^-1 22.23 Å³ 1 1 Yes Yes No No DB02544 459.4 0 1 11 3 3 6.7 11 0.000602 mg/mL 6.9 -5.9 9.42 1 3 0 25.36 Å² 11 122.98 m³·mol^-1 49.1 Å³ 3 0 No No No Yes DB04684 215.4 3 0 12 3 0 0.7 12 0.21 mg/mL 1.15 -3 10.95 3 3 3 64.07 Å² 12 68.02 m³·mol^-1 29.03 Å³ 0 1 Yes Yes No No DB03624 232.3 4 4 11 6 0 -1.9 8 3.33 mg/mL -1.8 -1.8 3.71 9.45 -1 5 4 112.65 Å² 8 57.6 m³·mol^-1 24.65 Å³ 0 1 Yes No No No DB01500 290.4 2 3 2 3 4 2.6 0 0.0883 mg/mL 2.55 -3.5 9.3 -0.88 0 3 2 57.53 Å² 0 81.92 m³·mol^-1 33.23 Å³ 4 1 Yes Yes No No DB03481 788.7 10 13 25 22 5 -1.4 17 1.48 mg/mL -2.6 -2.7 1.75 4.62 -3 19 11 335.96 Å² 17 190.08 m³·mol^-1 76.79 Å³ 5 0 No No No Yes DB07726 166.2 2 2 3 2 1 2.8 1 2.75 mg/mL 2.91 -1.8 9.94 -5.4 0 2 2 40.46 Å² 1 48.69 m³·mol^-1 18.38 Å³ 1 1 Yes Yes No No DB13866 300.4 2 2 3 2 4 2.7 1 0.00785 mg/mL 2.81 -4.6 17.52 -1.4 0 2 2 40.46 Å² 0 88.32 m³·mol^-1 35.26 Å³ 4 1 Yes Yes No No DB01522 353.5 0 1 9 3 2 5.3 9 0.00179 mg/mL 4.88 -5.3 9.87 1 2 0 29.54 Å² 9 117.86 m³·mol^-1 40.93 Å³ 2 1 Yes Yes Yes No DB03474 612.6 7 13 11 18 4 0.0 7 0.131 mg/mL -5.4 -3.7 -3.3 7.32 -2 18 7 310.8 Å² 7 144.86 m³·mol^-1 56.15 Å³ 4 0 No No No Yes DB04587 394.3 3 6 11 11 2 0.4 8 3.9 mg/mL -0.18 -2 1.23 -3.7 -2 8 4 154.86 Å² 8 86.42 m³·mol^-1 36.53 Å³ 2 1 Yes Yes No No DB08497 366.3 2 5 6 8 3 1.9 5 0.0126 mg/mL 2 -4.5 5.51 -7 -1 5 2 118.64 Å² 5 94.33 m³·mol^-1 34.93 Å³ 3 1 Yes Yes No No DB02829 252.2 4 4 7 7 1 -3.3 4 0.229 mg/mL -3.1 -3.1 4.02 7.98 0 4 4 123.14 Å² 4 77.69 m³·mol^-1 25.09 Å³ 1 1 Yes No No No DB08125 398.5 3 4 5 7 4 2.4 4 0.0108 mg/mL 2.34 -4.6 6.9 0.59 -1 5 3 100.19 Å² 4 105.44 m³·mol^-1 39.85 Å³ 4 1 Yes Yes No No DB04087 216.1 5 6 11 7 0 -3.1 6 33.0 mg/mL -2.5 -0.82 1.5 -2.4 -2 6 5 127.45 Å² 6 42.22 m³·mol^-1 18.08 Å³ 0 1 Yes No No No DB00127 202.3 4 0 11 4 0 -1.0 11 2.19 mg/mL -1.5 -2 11.1 4 4 4 76.1 Å² 11 62.56 m³·mol^-1 26.69 Å³ 0 1 Yes No No No DB08237 487.4 4 7 10 12 5 1.5 7 0.478 mg/mL 0.98 -3 1.12 1.9 -2 9 5 167.53 Å² 7 119.82 m³·mol^-1 47.48 Å³ 5 1 Yes No No Yes DB07459 304.3 1 2 6 4 3 3.1 5 0.011 mg/mL 3.14 -4.4 14.77 4.14 0 2 1 51.22 Å² 5 88.21 m³·mol^-1 32.64 Å³ 3 1 Yes Yes No No DB07452 216.2 2 3 0 7 3 1.1 0 0.613 mg/mL -0.36 -2.6 11.01 5.75 0 5 4 122.18 Å² 0 59.27 m³·mol^-1 21.19 Å³ 3 1 Yes Yes No No DB04528 184.1 1 5 1 7 1 1.7 0 0.376 mg/mL 1.55 -2.7 4.04 -7.8 -1 5 1 111.87 Å² 2 42.69 m³·mol^-1 14.48 Å³ 1 1 Yes No No No DB02955 298.5 2 3 17 3 0 5.7 15 0.00254 mg/mL 5.4 -5.1 4.99 -1.3 -1 3 2 57.53 Å² 15 89.07 m³·mol^-1 37.85 Å³ 0 0 No Yes No No DB02920 642.1 3 5 11 9 8 7.0 8 0.519 mg/mL 7.64 -3.1 3.62 -6.4 -2 5 3 114.55 Å² 8 171.75 m³·mol^-1 69.89 Å³ 8 0 No No No Yes DB02630 232.1 6 7 12 8 0 -4.0 6 28.5 mg/mL -3.2 -0.91 1.49 -3 -2 7 6 147.68 Å² 6 43.31 m³·mol^-1 19.12 Å³ 0 1 No No No No DB07428 229.3 0 1 4 3 2 2.6 4 0.69 mg/mL 2.68 -2.5 4.99 0 3 0 31.35 Å² 4 66.48 m³·mol^-1 25.1 Å³ 2 1 Yes Yes Yes No DB06925 422.4 2 3 4 5 4 4.9 4 0.000988 mg/mL 5.41 -5.6 11.49 4.04 0 4 2 80.9 Å² 4 115.13 m³·mol^-1 42.03 Å³ 4 1 No Yes No No DB08990 380.5 0 1 9 4 3 3.7 9 0.0484 mg/mL 4.14 -3.9 16.21 7.32 1 4 0 32.78 Å² 9 115.29 m³·mol^-1 44.38 Å³ 3 1 Yes Yes Yes Yes DB01555 353.5 0 1 9 3 2 5.3 9 0.00179 mg/mL 4.88 -5.3 9.87 1 2 0 29.54 Å² 9 117.86 m³·mol^-1 40.82 Å³ 2 1 Yes Yes Yes No DB02854 290.4 1 2 1 2 4 3.8 0 0.00634 mg/mL 3.77 -4.7 18.3 -1.4 0 2 1 37.3 Å² 0 83.81 m³·mol^-1 34.36 Å³ 4 1 Yes Yes Yes No DB01741 460.4 2 6 6 9 4 5.1 6 0.00623 mg/mL 1.18 -5 4.39 10.6 -1 7 3 183.61 Å² 7 174.25 m³·mol^-1 45.86 Å³ 4 1 Yes No No Yes DB01754 191.2 2 3 2 4 2 2.1 0 13.6 mg/mL 0.46 -1.2 6.09 -3 -1 3 2 60.77 Å² 0 52.25 m³·mol^-1 18.65 Å³ 2 1 Yes Yes No No DB13835 365.5 0 2 8 5 3 4.5 8 0.03 mg/mL 3.5 -4.1 8.68 1 4 0 45.14 Å² 8 110.77 m³·mol^-1 41.44 Å³ 3 1 Yes Yes No Yes DB02681 660.6 2 15 10 19 0 -6.8 10 -5.5 2.7 -7.2 0 17 0 313.67 Å² 10 50.57 m³·mol^-1 33.91 Å³ 0 0 No No No No DB03450 398.5 3 5 11 8 2 0.4 8 0.0279 mg/mL 0.13 -4.2 3.76 -2.5 -1 6 3 121.8 Å² 9 96.06 m³·mol^-1 38.44 Å³ 2 1 Yes Yes No No DB03667 195.2 2 3 5 5 1 1.4 3 2.28 mg/mL 1.31 -1.9 8.01 -6.2 0 3 2 75.63 Å² 3 48.03 m³·mol^-1 18.41 Å³ 1 1 Yes Yes No No DB02321 267.3 4 5 8 7 1 -3.5 6 41.0 mg/mL -4.2 -0.81 1.8 9.5 0 7 5 133.24 Å² 6 59.49 m³·mol^-1 26.33 Å³ 1 1 Yes No No No DB03091 146.1 3 3 5 5 0 -4.1 4 79.7 mg/mL -4 -0.26 4.06 8.46 0 4 3 106.41 Å² 4 33.11 m³·mol^-1 13.9 Å³ 0 1 Yes No No No DB02975 1290.5 7 15 14 25 11 3.3 11 4.27 11.45 0.3 0 17 7 350.18 Å² 11 350.49 m³·mol^-1 132.37 Å³ 11 0 No No No Yes DB08409 360.3 3 7 12 10 1 -0.5 9 0.145 mg/mL 0.0081 -3.4 1.89 -1.3 -2 7 3 158.75 Å² 10 82.06 m³·mol^-1 32.43 Å³ 1 1 Yes Yes No No DB03415 911.8 9 15 34 24 3 -3.1 26 -3.8 0.83 4.89 -4 17 9 363.63 Å² 26 203.21 m³·mol^-1 85.77 Å³ 3 0 No No No Yes DB07934 466.6 3 4 12 9 3 2.5 10 0.0923 mg/mL -0.29 -3.7 9.73 8.78 1 5 4 121.75 Å² 9 124.87 m³·mol^-1 51.56 Å³ 3 1 Yes Yes No Yes DB06852 419.9 1 2 3 6 6 5.3 3 0.0266 mg/mL 2.62 -4.2 7.95 7.48 1 4 3 73.05 Å² 3 119.22 m³·mol^-1 44.27 Å³ 6 1 Yes Yes No No DB02158 297.4 5 2 5 7 3 -2.5 3 0.876 mg/mL -1.4 -2.5 12.93 8.38 2 6 6 118.69 Å² 3 79.17 m³·mol^-1 31.03 Å³ 3 1 No No No No DB01715 188.3 3 2 8 4 0 -2.3 7 4.94 mg/mL -1.9 -1.6 4.73 9.97 1 4 3 89.34 Å² 7 51.3 m³·mol^-1 21.85 Å³ 0 1 Yes No No No DB04321 194.2 1 2 8 3 0 1.6 7 8.53 mg/mL 1.82 -1.4 1.93 -1 2 1 46.53 Å² 7 49.61 m³·mol^-1 21.02 Å³ 0 1 Yes Yes No No DB07551 254.7 2 4 5 6 1 2.8 6 0.296 mg/mL 2.48 -2.9 14.4 0.57 0 6 2 86.52 Å² 5 71.84 m³·mol^-1 26 Å³ 1 1 Yes Yes No No DB02390 389.3 2 1 5 5 3 3.0 4 3.82e-05 mg/mL 2.54 -7.1 14.71 8.52 2 2 4 73.7 Å² 4 113.15 m³·mol^-1 38.74 Å³ 3 1 Yes Yes No No DB02451 306.4 4 4 14 6 1 1.9 10 8.64 mg/mL 1.26 -1.6 12.21 -3 0 6 4 99.38 Å² 10 77.55 m³·mol^-1 35.42 Å³ 1 1 Yes Yes No No DB01915 137.2 2 3 3 4 0 -2.7 3 342.0 mg/mL -3.2 0.4 1.87 8.69 0 4 3 83.55 Å² 3 30 m³·mol^-1 12.41 Å³ 0 1 Yes No No No DB03445 302.3 2 7 9 9 1 -0.8 6 2.14 mg/mL -1.8 -2.2 3.24 0.76 -2 8 3 131.25 Å² 8 79.43 m³·mol^-1 27.25 Å³ 1 1 Yes No No No DB03462 126.1 0 2 0 4 1 1.9 0 10.8 mg/mL -0.46 -1.1 10.02 -5 0 2 2 58.2 Å² 0 30.33 m³·mol^-1 11.42 Å³ 1 1 Yes No No No DB07834 347.4 1 3 6 5 4 3.8 5 0.0288 mg/mL 3.12 -4.1 14.91 -0.15 0 3 1 68.02 Å² 5 112.62 m³·mol^-1 40.15 Å³ 4 1 Yes Yes No No DB02076 276.1 7 9 14 10 0 -4.4 7 20.7 mg/mL -3.5 -1.1 1.49 -3.5 -3 9 7 184.98 Å² 7 49.14 m³·mol^-1 21.6 Å³ 0 1 No No No No DB01882 228.3 3 3 7 4 1 -0.6 5 9.28 mg/mL 0.2 -1.4 10.24 8.39 1 4 3 79.37 Å² 5 60.94 m³·mol^-1 23.87 Å³ 1 1 Yes Yes No No DB04562 176.1 3 6 8 6 0 -1.2 5 37.8 mg/mL -0.73 -0.67 3.59 -3 6 3 111.9 Å² 5 34.38 m³·mol^-1 14.79 Å³ 0 1 Yes No No No DB08007 238.2 4 4 9 6 1 -0.1 5 1.08 mg/mL -0.19 -2.3 3.67 -2.1 -1 4 4 98.66 Å² 5 59.67 m³·mol^-1 23.78 Å³ 1 1 Yes Yes No No DB14099 790.1 1 4 45 9 0 15.7 44 2.16e-05 mg/mL 9.89 -7.6 1.86 -6.7 0 4 0 111.19 Å² 44 234.27 m³·mol^-1 98.65 Å³ 0 0 No No No No DB02473 384.5 2 1 5 5 4 3.7 3 0.00423 mg/mL 3.54 -5 11.76 11.11 1 4 3 91.33 Å² 4 129.58 m³·mol^-1 44.47 Å³ 4 1 Yes Yes No No DB04785 600.7 3 5 10 11 5 3.0 5 0.0386 mg/mL 2.09 -4.2 5.29 -0.48 -1 9 3 147.16 Å² 7 160.29 m³·mol^-1 63.96 Å³ 5 1 No No No Yes DB13649 278.3 0 2 2 3 3 4.9 2 0.00927 mg/mL 4.07 -4.5 -3.3 0 2 0 32.67 Å² 2 84.45 m³·mol^-1 31.63 Å³ 3 1 Yes Yes Yes No DB13938 293.4 2 3 4 6 2 2.3 3 0.552 mg/mL 1.68 -2.7 14.5 8.3 1 5 2 81.32 Å² 4 84.27 m³·mol^-1 31.39 Å³ 2 1 Yes Yes No No DB04494 146.0 2 3 2 3 0 -0.5 0 -1.4 2.7 5 3 2 57.53 Å² 0 6.57 m³·mol^-1 5.53 Å³ 0 1 Yes No No No DB03784 281.5 1 1 15 2 0 6.6 15 7.31e-05 mg/mL 5.98 -6.6 16.92 -1.4 0 1 1 43.09 Å² 15 89.22 m³·mol^-1 38 Å³ 0 0 No No No No DB03637 118.2 3 1 4 4 0 -1.6 4 70.0 mg/mL -1.6 -0.34 15.91 11.83 1 3 4 86.24 Å² 3 42.71 m³·mol^-1 12.95 Å³ 0 1 Yes No No No DB04161 73.1 1 1 1 2 0 -0.3 1 364.0 mg/mL -0.33 0.7 16.86 -1.6 0 1 1 43.09 Å² 1 19.09 m³·mol^-1 7.69 Å³ 0 1 Yes No No No DB02970 135.2 1 0 2 1 1 2.5 2 1.75 mg/mL 2.55 -1.9 4.38 0 1 1 26.02 Å² 2 45 m³·mol^-1 16.26 Å³ 1 1 Yes No Yes No DB07473 325.4 0 2 3 4 4 2.9 3 0.0147 mg/mL 3.45 -4.4 -2.2 0 2 0 46.61 Å² 3 88.85 m³·mol^-1 33.31 Å³ 4 1 Yes Yes No No DB13577 208.2 2 3 4 5 1 0.9 4 3.63 mg/mL 1 -1.8 7.48 0 3 2 75.27 Å² 4 53.54 m³·mol^-1 19.92 Å³ 1 1 Yes Yes No No DB01944 292.3 1 2 2 4 4 2.3 1 0.198 mg/mL 2.88 -3.2 11.54 2.73 0 4 1 52.9 Å² 1 87.25 m³·mol^-1 31.73 Å³ 4 1 Yes Yes No No DB02580 266.3 0 0 15 6 0 -0.6 15 2.13 mg/mL -0.11 -2.1 -3.4 0 6 0 55.38 Å² 15 68.23 m³·mol^-1 31.57 Å³ 0 1 Yes Yes No No DB08736 310.3 2 3 6 4 3 2.6 4 0.0806 mg/mL 2.72 -3.6 5.63 -2.5 -1 3 2 66.76 Å² 4 87.99 m³·mol^-1 32.91 Å³ 3 1 Yes Yes No No DB06986 332.8 2 2 4 4 4 3.5 2 0.00646 mg/mL 3.17 -4.7 9.3 -1.5 0 2 3 65.12 Å² 2 84.55 m³·mol^-1 33.88 Å³ 4 1 Yes Yes No No DB02394 176.2 4 4 5 5 2 -2.0 1 1160.0 mg/mL -2.7 0.82 12.63 -3.1 0 5 4 93.45 Å² 1 37.35 m³·mol^-1 16.36 Å³ 2 1 Yes No No No DB08001 425.4 3 6 12 9 3 3.1 9 0.0662 mg/mL 3.71 -3.8 3.86 -3.2 -1 7 3 139.32 Å² 9 111.61 m³·mol^-1 42.57 Å³ 3 1 Yes Yes No Yes DB03440 313.5 2 3 18 4 0 6.4 16 0.000708 mg/mL 5.15 -5.6 4.05 -1.7 -1 3 2 66.4 Å² 16 89.89 m³·mol^-1 39.94 Å³ 0 0 No Yes No No DB06966 298.4 1 2 11 3 1 4.0 10 0.0373 mg/mL 4.27 -3.9 1.96 -1 2 1 46.53 Å² 10 83.3 m³·mol^-1 33.62 Å³ 1 1 Yes Yes No No DB01778 195.2 1 3 0 7 2 1.0 0 3.68 mg/mL -1.2 -1.7 11.27 8.74 1 5 3 88.53 Å² 0 67.89 m³·mol^-1 18.4 Å³ 2 1 Yes No No No DB07392 215.7 2 3 4 5 1 2.7 4 0.0275 mg/mL 2.2 -3.9 14.48 4.2 0 5 2 62.73 Å² 4 62.22 m³·mol^-1 22.58 Å³ 1 1 Yes Yes No No DB09013 291.3 2 2 8 5 2 2.0 7 0.108 mg/mL 1.23 -3.4 13.92 9.57 1 4 2 71.7 Å² 7 79.5 m³·mol^-1 32.01 Å³ 2 1 Yes Yes No No DB02379 180.2 5 5 6 6 1 -2.5 1 782.0 mg/mL -2.9 0.64 11.3 -3 0 6 5 110.38 Å² 1 35.92 m³·mol^-1 16.43 Å³ 1 1 Yes No No No DB07056 395.9 1 4 8 6 2 2.8 7 0.0837 mg/mL 3.33 -3.7 6.8 1.68 -1 4 1 79.37 Å² 6 102.94 m³·mol^-1 40.28 Å³ 2 1 Yes Yes No No DB02271 991.9 9 15 41 24 3 0.5 33 2.05 mg/mL -0.43 -2.7 0.83 4.89 -4 17 9 363.63 Å² 33 232.41 m³·mol^-1 99.12 Å³ 3 0 No No No Yes DB04634 223.2 2 3 7 5 1 1.4 5 1.28 mg/mL 1.58 -2.2 3.75 -1 3 2 75.63 Å² 5 56.18 m³·mol^-1 22.5 Å³ 1 1 Yes Yes No No DB01736 300.5 2 2 16 4 0 4.6 14 0.0019 mg/mL 2.85 -5.2 15.85 4.13 0 2 1 55.98 Å² 14 90.33 m³·mol^-1 39.14 Å³ 0 1 Yes Yes No No DB02248 209.2 3 5 4 6 1 -2.8 2 31.1 mg/mL -1.8 -0.83 -3.9 5.91 -1 6 3 103.7 Å² 2 42.41 m³·mol^-1 18.36 Å³ 1 1 Yes No No No DB01347 611.4 2 4 8 8 5 5.1 9 0.0151 mg/mL 3.35 -4.6 2.27 5.18 -1 4 2 120.22 Å² 8 137.15 m³·mol^-1 54.2 Å³ 5 1 No No No Yes DB13708 337.8 3 3 2 6 3 1.7 2 0.102 mg/mL 2.26 -3.5 9.53 -1.9 0 4 3 101.29 Å² 2 84.57 m³·mol^-1 32.36 Å³ 3 1 Yes Yes No No DB08406 367.4 2 4 2 7 5 2.8 2 0.0579 mg/mL 3.15 -3.8 15.87 3 0 7 2 106.84 Å² 2 112.22 m³·mol^-1 38.49 Å³ 5 1 Yes Yes No No DB04534 163.1 0 3 0 5 2 1.3 0 4.6 mg/mL 1.24 -1.6 10.53 1.06 0 3 1 71.82 Å² 1 42.39 m³·mol^-1 14.54 Å³ 2 1 Yes No No No DB02327 150.2 2 2 9 4 0 -1.4 7 336.0 mg/mL -1.3 0.35 14.82 -2.7 0 4 2 58.92 Å² 7 36.64 m³·mol^-1 16.45 Å³ 0 1 Yes No No No DB04864 242.3 1 1 0 3 3 1.8 0 0.166 mg/mL 0.62 -3.2 11.11 9.09 1 2 2 55.12 Å² 0 75.8 m³·mol^-1 26.87 Å³ 3 1 Yes Yes No No DB13379 351.1 2 5 3 5 2 1.2 1 0.496 mg/mL -0.58 -2.8 -4.4 2.82 -1 5 2 87.49 Å² 1 65.95 m³·mol^-1 25.8 Å³ 2 1 Yes No No No DB07453 272.3 0 1 1 2 4 3.6 1 0.000871 mg/mL 3.96 -5.5 -5.4 0 2 0 26.3 Å² 1 83.42 m³·mol^-1 29.73 Å³ 4 1 Yes Yes Yes No DB08071 259.4 0 0 5 1 2 5.1 5 0.000371 mg/mL 5.02 -5.8 10.02 1 1 0 3.24 Å² 5 84.07 m³·mol^-1 32.42 Å³ 2 1 No Yes Yes No DB02452 482.2 5 10 13 16 2 -2.5 8 7.78 mg/mL -2.1 -1.8 0.9 -3.2 -4 11 6 238.69 Å² 8 88.03 m³·mol^-1 36.6 Å³ 2 0 No No No No DB03548 238.2 6 7 9 8 1 -2.8 3 612.0 mg/mL -2.6 0.41 2.89 -3 -1 8 6 147.68 Å² 3 46.72 m³·mol^-1 21.11 Å³ 1 1 No No No No DB13605 367.5 1 2 9 4 3 3.6 8 0.0384 mg/mL 3.61 -4 14.44 8.62 1 3 1 49.77 Å² 8 107.92 m³·mol^-1 41.9 Å³ 3 1 Yes Yes No Yes DB13972 149.2 1 2 3 3 0 -1.4 4 23.9 mg/mL -2.2 -0.8 2.53 9.5 0 3 2 63.32 Å² 4 37.59 m³·mol^-1 15.61 Å³ 0 1 Yes No No No DB07587 490.5 3 5 10 8 3 0.8 11 0.21 mg/mL 0.17 -3.4 6.11 2.03 -1 6 3 128.16 Å² 10 107.04 m³·mol^-1 42.58 Å³ 3 1 Yes No No Yes DB02702 758.9 4 7 16 11 7 5.7 12 0.0019 mg/mL 6.56 -5.6 9.15 0.2 0 7 4 147.99 Å² 12 210.42 m³·mol^-1 77.85 Å³ 7 0 No No No Yes DB11259 300.3 3 4 5 6 3 1.8 2 0.0754 mg/mL 2.55 -3.6 6.64 -4.8 -1 6 3 96.22 Å² 2 79.38 m³·mol^-1 29.84 Å³ 3 1 Yes Yes No No DB03400 164.2 1 2 4 2 1 2.0 3 0.493 mg/mL 2.57 -2.5 4.85 -1 2 1 37.3 Å² 3 47.01 m³·mol^-1 18.19 Å³ 1 1 Yes Yes Yes No DB08957 420.5 8 6 19 8 2 1.0 13 0.199 mg/mL 0.22 -3.3 8.69 10.18 2 8 8 145.44 Å² 13 115.2 m³·mol^-1 45.96 Å³ 2 0 No Yes No No DB08688 170.3 0 1 8 1 0 4.0 8 0.0118 mg/mL 3.92 -4.2 19.64 -7.3 0 1 0 17.07 Å² 8 53.03 m³·mol^-1 22.66 Å³ 0 1 Yes Yes Yes No DB04234 441.4 2 3 14 6 1 4.5 12 0.00246 mg/mL 4.32 -5.2 12.46 -3.6 0 3 2 84.5 Å² 12 107.57 m³·mol^-1 44.39 Å³ 1 1 Yes Yes No No DB03396 388.5 6 6 13 9 1 -0.4 8 10.9 mg/mL -1.6 -1.6 12.15 -2.9 0 7 6 148.35 Å² 8 97.96 m³·mol^-1 41.34 Å³ 1 1 No No No No DB04286 150.1 4 4 4 5 1 -2.5 0 1220.0 mg/mL -2.3 0.91 11.31 -3.5 0 5 4 90.15 Å² 0 29.96 m³·mol^-1 13.23 Å³ 1 1 Yes No No No DB04364 88.1 1 2 2 2 0 -0.3 1 473.0 mg/mL -0.14 0.73 13.72 -3.4 0 2 1 37.3 Å² 1 22.39 m³·mol^-1 9.11 Å³ 0 1 Yes No Yes No DB02133 869.2 0 7 22 9 6 13.6 22 0.000138 mg/mL 14.73 -6.8 11.75 4.95 0 7 0 121.23 Å² 22 261.43 m³·mol^-1 107.46 Å³ 6 0 No No No Yes DB02210 118.2 2 2 7 2 0 0.2 5 84.4 mg/mL 0.26 -0.15 16.84 -1.7 0 2 2 40.46 Å² 5 33.27 m³·mol^-1 14.25 Å³ 0 1 Yes No No No DB02536 90.1 2 3 4 3 0 -1.5 2 814.0 mg/mL -1.7 0.96 12.8 -3 0 3 2 57.53 Å² 2 19.46 m³·mol^-1 8.05 Å³ 0 1 Yes No No No DB04790 382.4 2 0 6 8 4 1.0 4 0.0539 mg/mL 1.1 -3.8 11.45 2 8 4 136.66 Å² 6 123.25 m³·mol^-1 39.74 Å³ 4 1 Yes Yes No Yes DB03807 278.7 0 2 4 4 2 3.5 4 0.0454 mg/mL 3.35 -3.8 1.97 0 2 0 44.12 Å² 4 75.74 m³·mol^-1 29.22 Å³ 2 1 Yes Yes No No DB04655 269.1 2 2 1 4 2 2.7 1 0.0758 mg/mL 2.65 -3.6 17.21 7.93 1 4 2 77.82 Å² 1 71.72 m³·mol^-1 26.07 Å³ 2 1 Yes Yes No No DB08210 349.4 2 3 5 6 3 2.5 4 0.0998 mg/mL 3.35 -3.5 9.59 4.94 0 4 2 85.83 Å² 4 91.2 m³·mol^-1 34.13 Å³ 3 1 Yes Yes No No DB07743 363.3 0 3 4 5 3 4.6 6 0.0248 mg/mL 4.07 -4.2 4.84 -0.46 -1 3 1 71.78 Å² 6 82.5 m³·mol^-1 33.5 Å³ 3 1 Yes Yes No Yes DB02307 441.5 5 6 16 9 2 -0.7 13 0.0139 mg/mL -1.1 -4.5 3.1 7.81 -1 7 5 158.82 Å² 13 114.84 m³·mol^-1 45.22 Å³ 2 1 Yes No No No DB02437 176.2 4 3 9 5 0 -3.1 6 26.3 mg/mL -3 -0.83 4.13 9.83 0 4 4 95.58 Å² 6 44.24 m³·mol^-1 19.06 Å³ 0 1 Yes No No No DB08105 409.5 3 6 13 8 2 2.8 11 0.0157 mg/mL 2.65 -4.4 2.97 -4.8 -2 7 3 130 Å² 10 101.27 m³·mol^-1 41.89 Å³ 2 1 Yes Yes No No DB14132 214.6 0 3 0 6 2 2.3 0 9.41 mg/mL 0.14 -1.4 5.14 -3.3 -1 3 1 69.3 Å² 0 49.96 m³·mol^-1 19.37 Å³ 2 1 Yes Yes No No DB13397 361.5 0 2 7 4 4 5.0 7 0.02 mg/mL 5.08 -4.3 8.49 1 3 0 42.16 Å² 7 109.98 m³·mol^-1 41.4 Å³ 4 1 No Yes No Yes DB06881 210.1 3 5 8 6 0 -0.7 4 8.11 mg/mL 0.24 -1.4 1.36 -4.5 -2 5 3 104.06 Å² 5 44.89 m³·mol^-1 17.6 Å³ 0 1 Yes Yes No No DB03803 768.9 6 8 27 14 4 2.7 21 0.018 mg/mL 2.36 -4.6 11.55 4.44 0 10 6 201.1 Å² 21 206.76 m³·mol^-1 83 Å³ 4 0 No No No Yes DB04742 326.4 2 4 8 6 2 0.2 5 0.0551 mg/mL 1.43 -3.8 3.57 -1.5 -1 5 2 95.83 Å² 6 78.94 m³·mol^-1 30.73 Å³ 2 1 Yes Yes No No DB04511 249.3 3 5 11 6 0 -0.3 8 2.31 mg/mL -0.28 -2 3.54 -1.5 -2 5 3 103.7 Å² 8 57.92 m³·mol^-1 24.65 Å³ 0 1 Yes Yes No No DB08347 287.4 2 2 7 5 2 1.0 7 0.156 mg/mL 2.08 -3.3 11.54 9.75 1 5 2 77.64 Å² 6 83.33 m³·mol^-1 32.11 Å³ 2 1 Yes Yes No No DB07477 212.2 1 2 4 2 2 3.0 3 0.0372 mg/mL 3.26 -3.8 4.71 -1 2 1 37.3 Å² 3 62.5 m³·mol^-1 23.13 Å³ 2 1 Yes Yes Yes No DB01853 887.2 0 8 22 10 6 13.1 22 12.82 11.75 5.78 0 8 0 138.3 Å² 22 261.63 m³·mol^-1 105.76 Å³ 6 0 No No No Yes DB07048 338.5 2 3 8 5 2 3.0 7 0.0237 mg/mL 2.93 -4.2 10.19 0.61 0 3 2 89.26 Å² 7 91.47 m³·mol^-1 37.63 Å³ 2 1 Yes Yes No No DB07685 402.5 2 5 6 9 4 3.2 6 0.0131 mg/mL 2.9 -4.5 10.76 -0.21 0 7 2 124.5 Å² 6 116.02 m³·mol^-1 41.37 Å³ 4 1 Yes Yes No Yes DB01761 506.6 2 3 6 6 5 4.9 7 0.00438 mg/mL 5.54 -5.1 14.11 10 1 5 2 67.66 Å² 7 140 m³·mol^-1 53.39 Å³ 5 0 No No No Yes DB14189 60.1 2 0 1 2 0 -1.6 1 560.0 mg/mL -1.4 0.97 9.69 2 2 2 52.04 Å² 1 17.87 m³·mol^-1 7.08 Å³ 0 1 Yes No No No DB01750 186.2 1 2 3 2 2 2.6 2 0.11 mg/mL 2.6 -3.2 4.75 -1 2 1 37.3 Å² 2 53.82 m³·mol^-1 19.42 Å³ 2 1 Yes Yes Yes No DB08672 328.4 2 2 8 4 2 2.9 8 0.00261 mg/mL 2.91 -5.1 14.76 8.23 1 3 2 72.19 Å² 8 92.28 m³·mol^-1 35.19 Å³ 2 1 Yes Yes No No DB04404 216.2 3 3 5 6 2 -1.4 1 49.9 mg/mL -1.7 -0.64 13.12 6.81 1 6 3 85.52 Å² 1 51.68 m³·mol^-1 21.73 Å³ 2 1 Yes No No No DB04152 238.2 2 3 4 6 2 -0.7 3 4.36 mg/mL -2.6 -1.7 2.05 9.48 0 5 3 101.65 Å² 3 60.59 m³·mol^-1 23.33 Å³ 2 1 Yes No No No DB01823 248.2 6 6 5 9 2 -3.3 1 230.0 mg/mL -3.3 -0.03 9.09 -3 0 7 6 148.35 Å² 1 48.97 m³·mol^-1 21.36 Å³ 2 1 No No No No DB08979 260.3 1 1 3 4 3 2.0 3 2.75 mg/mL 1.6 -2 13.29 8.97 1 2 1 41.57 Å² 3 73.73 m³·mol^-1 29.14 Å³ 3 1 Yes Yes No No DB08022 372.4 1 5 6 6 4 3.2 7 0.0134 mg/mL 3.27 -4.4 8.14 5.5 0 6 1 87.38 Å² 6 105.21 m³·mol^-1 39.1 Å³ 4 1 Yes Yes No Yes DB14676 494.5 2 3 6 4 5 6.1 5 0.000701 mg/mL 5.8 -5.8 11.24 5.2 0 3 2 62.22 Å² 5 134.19 m³·mol^-1 49.9 Å³ 5 1 No No No No DB02885 175.1 0 0 0 3 1 1.1 1 0.0245 mg/mL 0.56 -3.8 3.43 0 3 1 48.57 Å² 1 46.52 m³·mol^-1 12.63 Å³ 1 1 Yes No No No DB02028 492.2 9 13 19 17 1 -7.3 10 14.3 mg/mL -4.8 -1.5 0.62 -3.7 -5 13 9 287.27 Å² 10 84.21 m³·mol^-1 36.19 Å³ 1 0 No No No No DB04590 417.4 3 2 10 8 3 2.6 8 0.0296 mg/mL 0.22 -4.2 3.78 12.52 0 8 4 126.89 Å² 9 119.87 m³·mol^-1 41.82 Å³ 3 1 Yes Yes No Yes DB07001 210.3 1 0 2 3 2 1.7 2 0.119 mg/mL 2.08 -3.2 6.47 0 3 1 47.61 Å² 2 57.14 m³·mol^-1 22.81 Å³ 2 1 Yes Yes No No DB07569 349.5 2 3 9 5 2 2.7 7 0.00798 mg/mL 2.51 -4.6 12.4 5.63 0 3 2 71.09 Å² 7 98.9 m³·mol^-1 39.08 Å³ 2 1 Yes Yes No No DB03061 143.2 1 1 6 2 0 2.3 5 2.49 mg/mL 1.77 -1.8 16.77 -0.2 0 1 1 29.1 Å² 5 42.37 m³·mol^-1 17.54 Å³ 0 1 Yes No Yes No DB02953 196.3 1 2 6 2 1 2.0 4 0.28 mg/mL 2.57 -2.8 4.63 -9.6 -1 2 2 37.3 Å² 4 54.34 m³·mol^-1 20.6 Å³ 1 1 Yes Yes Yes No DB04288 405.5 3 3 6 7 5 3.7 6 0.0337 mg/mL 3.53 -4.1 15.39 10.45 1 6 3 93.68 Å² 6 122.5 m³·mol^-1 47.4 Å³ 5 1 Yes Yes No Yes DB07622 437.5 2 4 5 9 5 2.5 3 0.0303 mg/mL 1.54 -4.2 8.74 6.63 0 6 3 106.25 Å² 3 120.75 m³·mol^-1 46.71 Å³ 5 1 Yes Yes No No DB02505 592.8 0 3 15 7 5 6.9 14 0.000426 mg/mL 6.42 -6.1 12.62 6.77 0 4 1 78.53 Å² 14 176.55 m³·mol^-1 69.36 Å³ 5 0 No No No Yes DB07843 472.0 1 4 6 8 4 2.1 5 0.0341 mg/mL 1.14 -4.1 8.61 -3.1 0 5 1 96.02 Å² 4 112.03 m³·mol^-1 46.15 Å³ 4 1 Yes Yes No No DB04460 459.3 8 11 17 16 2 -7.2 10 10.0 mg/mL -3.7 -1.7 1.22 -2.8 -3 13 8 246.86 Å² 10 89.7 m³·mol^-1 39.31 Å³ 2 0 No No No No DB02349 809.5 11 16 24 26 5 -10. 16 3.22 mg/mL -15 -2.4 0.8 8.67 -1 20 11 418.88 Å² 16 172.08 m³·mol^-1 71.38 Å³ 5 0 No No No Yes DB08758 226.2 2 2 2 5 3 1.8 1 0.313 mg/mL 0.69 -2.9 13.99 3.45 0 3 2 72.42 Å² 1 65.58 m³·mol^-1 23.58 Å³ 3 1 Yes Yes No No DB02376 192.2 6 5 7 7 1 -2.6 2 67.3 mg/mL -3.3 -0.46 12.42 5.37 0 7 6 125.54 Å² 1 51.17 m³·mol^-1 17.49 Å³ 1 1 No No No No DB07844 472.0 1 4 6 8 4 2.1 5 0.0322 mg/mL 1.14 -4.2 8.61 -3.1 0 5 1 96.02 Å² 4 112.03 m³·mol^-1 46.56 Å³ 4 1 Yes Yes No No DB03755 585.2 8 14 17 20 3 -6.9 10 4.81 mg/mL -6.8 -2.1 1.5 5 -4 16 8 316.43 Å² 10 109.04 m³·mol^-1 44.55 Å³ 3 0 No No No Yes DB08597 399.5 0 3 6 6 5 3.3 6 0.0148 mg/mL 3.44 -4.4 8.81 1 5 0 55.55 Å² 6 128.51 m³·mol^-1 45.75 Å³ 5 1 Yes Yes No Yes DB07049 417.5 0 4 4 7 3 4.6 4 0.00784 mg/mL 4.67 -4.7 -1.5 0 5 0 86.44 Å² 4 114.97 m³·mol^-1 44.68 Å³ 3 1 Yes Yes No No DB08241 366.4 2 4 6 8 4 3.5 6 0.0314 mg/mL 3.22 -4.1 8.95 2.38 0 6 3 118.81 Å² 6 101.62 m³·mol^-1 40.06 Å³ 4 1 Yes Yes No Yes DB08771 252.3 1 1 3 3 2 3.1 2 0.0891 mg/mL 3.12 -3.4 7.22 -3.6 0 3 1 41.46 Å² 2 67.56 m³·mol^-1 25.52 Å³ 2 1 Yes Yes No No DB03820 429.5 3 7 10 11 2 -1.7 10 1.97 mg/mL -4.2 -2.4 3.09 8.14 -1 7 3 186.41 Å² 10 133.42 m³·mol^-1 41.8 Å³ 2 1 Yes No No No DB08042 420.5 1 3 7 9 4 4.0 7 0.034 mg/mL 3.41 -4.1 13.15 5.06 0 8 2 97.42 Å² 7 118.85 m³·mol^-1 43.78 Å³ 4 1 Yes Yes No Yes DB07055 243.2 0 5 3 7 3 0.4 3 1.38 mg/mL 0.21 -2.2 4.42 -1.2 -1 5 1 91.84 Å² 3 65.11 m³·mol^-1 23.3 Å³ 3 1 Yes Yes No No DB02267 290.3 6 6 13 10 0 -4.6 11 1.37 mg/mL -5.9 -2.3 2.14 11.92 -1 10 6 188.33 Å² 9 65.02 m³·mol^-1 27.55 Å³ 0 1 No No No No DB04531 211.3 2 2 6 3 1 -1.2 5 1.07 mg/mL -0.78 -2.3 2.42 9.14 0 3 2 63.32 Å² 5 57.54 m³·mol^-1 22.67 Å³ 1 1 Yes No No No DB08246 328.4 0 1 4 3 3 3.0 2 0.0513 mg/mL 3.47 -3.8 -1.8 0 1 0 23.55 Å² 2 90.17 m³·mol^-1 33.5 Å³ 3 1 Yes Yes Yes No DB07501 458.4 3 3 10 7 3 4.0 9 0.035 mg/mL 4.2 -4.1 13.85 8.7 1 7 3 82.54 Å² 9 118.02 m³·mol^-1 46.4 Å³ 3 1 Yes Yes No Yes DB07816 384.4 3 3 9 6 3 3.7 10 0.00728 mg/mL 2.65 -4.7 2.97 9.49 0 6 3 97.51 Å² 6 112.15 m³·mol^-1 41.16 Å³ 3 1 Yes Yes No Yes DB13545 301.1 0 2 1 2 3 3.7 1 0.00722 mg/mL 3.65 -4.6 4.55 -7.5 -1 2 0 34.14 Å² 1 72.86 m³·mol^-1 26.9 Å³ 3 1 Yes Yes Yes No DB03263 358.4 8 8 12 10 2 -3.9 4 431.0 mg/mL -4.4 0.08 11.29 -3 0 10 8 180.3 Å² 4 74.69 m³·mol^-1 33.34 Å³ 2 1 No No No No DB08412 402.3 3 7 15 10 1 0.7 12 0.018 mg/mL 1.24 -4.4 1.82 -0.27 -2 7 3 158.75 Å² 13 95.89 m³·mol^-1 38.79 Å³ 1 1 Yes Yes No No DB01661 719.3 10 16 22 25 4 -7.9 12 9.92 mg/mL -5 -1.9 1.1 0.6 -5 20 11 383.23 Å² 12 144.29 m³·mol^-1 57.34 Å³ 4 0 No No No Yes DB07363 346.4 2 4 5 6 2 1.6 5 0.0775 mg/mL 1.76 -3.6 8.17 0 4 2 106.33 Å² 4 80.35 m³·mol^-1 33.51 Å³ 2 1 Yes Yes No No DB04279 176.2 3 5 7 5 0 0.0 4 83.3 mg/mL 0.16 -0.33 3.68 -4 -2 5 3 94.83 Å² 4 38.6 m³·mol^-1 16.4 Å³ 0 1 Yes No No No DB14729 570.4 4 5 6 10 7 2.6 3 0.0196 mg/mL 2.59 -4.5 8.05 -3 0 7 5 146.04 Å² 3 141.06 m³·mol^-1 56.06 Å³ 7 1 No No No No DB02607 389.3 5 9 10 13 3 -3.6 6 2.97 mg/mL -6.1 -2.1 1.64 4.99 -1 11 5 203.14 Å² 6 83.34 m³·mol^-1 33.92 Å³ 3 0 No No No Yes DB13585 106.1 1 2 2 5 0 -0.4 3 6.37 mg/mL -0.62 -1.2 9.29 1 4 1 78.39 Å² 3 21.9 m³·mol^-1 8.88 Å³ 0 1 Yes No No No DB08665 298.3 0 4 1 7 3 2.1 1 0.255 mg/mL 2.29 -3.1 3.73 0 5 0 82.26 Å² 2 82.26 m³·mol^-1 29.6 Å³ 3 1 Yes Yes No No DB13438 217.3 0 0 5 1 2 4.0 5 0.0233 mg/mL 3.99 -4 10.46 1 1 0 3.24 Å² 5 70.44 m³·mol^-1 26.81 Å³ 2 1 Yes Yes Yes No DB02069 308.3 2 3 5 5 2 1.3 4 0.0278 mg/mL 1.52 -4 9.95 -1.3 0 3 2 89.26 Å² 4 77.02 m³·mol^-1 29.83 Å³ 2 1 Yes Yes No No DB13334 494.5 2 10 15 14 0 -3.1 13 3.62 mg/mL -4 -2.1 12.7 -3.7 0 10 2 213.94 Å² 13 89.41 m³·mol^-1 42.7 Å³ 0 0 Yes No No No DB07714 286.3 1 4 7 4 2 3.0 6 0.0237 mg/mL 3.19 -4.1 3.99 -7.2 -1 4 1 71.44 Å² 6 79.57 m³·mol^-1 31.07 Å³ 2 1 Yes Yes No No DB08034 336.3 3 3 7 6 3 3.3 4 0.0136 mg/mL 3.19 -4.4 8.33 0.89 0 5 3 91.15 Å² 4 95.11 m³·mol^-1 35.06 Å³ 3 1 Yes Yes No No DB02397 308.3 6 6 11 10 1 -5.6 6 82.0 mg/mL -5.9 -0.58 1.8 8.82 0 9 6 171.57 Å² 6 65.56 m³·mol^-1 28.89 Å³ 1 1 No No No No DB01562 323.4 0 1 6 3 3 3.9 6 0.00592 mg/mL 3.61 -4.7 9.24 1 2 0 29.54 Å² 6 96.73 m³·mol^-1 37.55 Å³ 3 1 Yes Yes Yes Yes DB00824 194.2 0 3 2 6 2 2.3 2 5.68 mg/mL -0.11 -1.5 7.83 -0.77 0 3 2 78.09 Å² 2 49.31 m³·mol^-1 18.72 Å³ 2 1 Yes Yes No No DB04011 451.6 0 2 4 7 6 4.4 4 0.025 mg/mL 4.66 -4.3 11.3 7.87 1 5 2 67.08 Å² 4 158.99 m³·mol^-1 54.88 Å³ 6 1 Yes No No No DB03524 621.7 7 6 20 13 4 -0.8 14 0.139 mg/mL -1.4 -3.6 12.16 9.88 2 11 7 190.08 Å² 14 162.38 m³·mol^-1 66.54 Å³ 4 0 No No No Yes DB04029 164.2 2 1 3 3 1 0.2 3 2.77 mg/mL 0.27 -1.8 16.34 8.02 1 2 2 69.11 Å² 3 46.94 m³·mol^-1 17.56 Å³ 1 1 Yes Yes No No DB08568 358.4 1 2 6 5 4 3.5 6 0.00135 mg/mL 2.98 -5.4 14.17 9.29 1 4 2 76.82 Å² 6 107.09 m³·mol^-1 40.35 Å³ 4 1 Yes Yes No Yes DB04131 511.6 4 6 8 9 5 2.9 4 0.244 mg/mL 3.54 -3.3 8.95 8.26 1 9 4 136.76 Å² 4 135.98 m³·mol^-1 54.75 Å³ 5 1 No No No No DB06930 318.4 2 1 5 5 3 3.0 4 0.0228 mg/mL 2.81 -4.2 13.3 6.79 0 3 3 83.9 Å² 4 104.48 m³·mol^-1 34.36 Å³ 3 1 Yes Yes No No DB15590 396.4 0 1 4 7 5 2.8 4 0.0221 mg/mL 2.93 -4.2 13.07 -4.3 0 6 0 72.45 Å² 4 103.02 m³·mol^-1 40.44 Å³ 5 1 Yes Yes No No DB04333 144.3 2 0 7 2 0 0.8 7 2.43 mg/mL 0.93 -1.8 10.51 2 2 2 52.04 Å² 7 45.78 m³·mol^-1 19.35 Å³ 0 1 Yes No No No DB04753 373.3 3 6 7 11 4 -2.0 4 12.6 mg/mL -2.4 -1.5 1.73 -0.34 -1 10 5 162.7 Å² 4 81.86 m³·mol^-1 32.96 Å³ 4 1 Yes No No No DB13308 372.8 2 3 7 6 3 3.2 5 0.00569 mg/mL 2.72 -4.8 8.86 -2.3 0 4 2 80.56 Å² 4 98.4 m³·mol^-1 37.81 Å³ 3 1 Yes Yes No No DB08239 397.5 1 1 5 4 4 3.1 3 0.0223 mg/mL 3.12 -4.2 10.03 1 2 1 35.58 Å² 3 110.33 m³·mol^-1 41.29 Å³ 4 1 Yes Yes Yes No DB01751 747.8 2 3 6 4 2 5.1 4 0.00489 mg/mL 6.52 -5.2 2.25 -3.7 -1 3 2 66.76 Å² 4 119.04 m³·mol^-1 45.76 Å³ 2 0 No No No No DB04243 338.2 4 7 8 11 2 -1.3 4 8.91 mg/mL -1.8 -1.6 1.23 -2.1 -2 9 5 169.35 Å² 4 68.12 m³·mol^-1 28.47 Å³ 2 1 Yes No No No DB02373 500.1 5 8 8 12 3 -3.4 4 15.8 mg/mL -4.4 -1.5 2.67 3.96 -1 10 5 186.07 Å² 4 68.55 m³·mol^-1 30.45 Å³ 3 1 No No No No DB14055 308.3 1 3 5 4 3 2.2 4 0.0472 mg/mL 2.74 -3.8 5.56 -6.9 -1 3 1 63.6 Å² 4 86.86 m³·mol^-1 32.03 Å³ 3 1 Yes Yes No No DB08277 444.0 1 3 6 5 4 3.7 5 0.00144 mg/mL 2.99 -5.5 13.5 -4.6 0 4 1 72.47 Å² 5 108.71 m³·mol^-1 44.41 Å³ 4 1 Yes Yes No No DB04083 375.3 5 7 14 10 1 -4.0 10 0.451 mg/mL -5.2 -2.9 1.42 9.95 -2 9 5 175.56 Å² 10 89.59 m³·mol^-1 36.2 Å³ 1 1 Yes No No No DB01423 273.3 2 4 8 5 1 1.6 6 0.211 mg/mL 1.27 -3.1 3.56 -4.6 -1 4 2 83.47 Å² 6 64.8 m³·mol^-1 25.98 Å³ 1 1 Yes Yes No No DB04396 358.4 8 8 12 10 2 -3.3 4 452.0 mg/mL -4.4 0.1 12.17 -3 0 10 8 180.3 Å² 4 74.7 m³·mol^-1 32.92 Å³ 2 1 No No No No DB04644 439.3 3 4 11 7 2 4.7 7 0.00192 mg/mL 4.8 -5.4 4.28 -4.8 -1 5 3 104.73 Å² 7 111.53 m³·mol^-1 44.5 Å³ 2 1 Yes Yes No No DB07081 421.3 1 3 5 6 3 1.6 5 0.0279 mg/mL 2.8 -4.2 8.78 1 4 1 77.04 Å² 5 102.18 m³·mol^-1 34.86 Å³ 3 1 Yes Yes No No DB09000 323.5 0 1 4 3 3 4.3 5 0.029 mg/mL 4.27 -4 9.42 1 3 0 30.27 Å² 4 99.09 m³·mol^-1 36.48 Å³ 3 1 Yes Yes Yes No DB08110 265.3 2 3 5 5 2 0.5 2 1.34 mg/mL 0.62 -2.3 4.27 0.9 -1 5 2 75.63 Å² 4 71.63 m³·mol^-1 27.69 Å³ 2 1 Yes Yes No No DB03650 238.2 2 2 3 4 3 3.5 1 0.222 mg/mL 2.81 -3 8.64 -0.45 0 3 2 61.69 Å² 1 71.2 m³·mol^-1 24.78 Å³ 3 1 Yes Yes No No DB03359 250.2 2 2 4 3 1 1.3 3 0.00872 mg/mL -1.9 -4.5 7.53 -5.9 1 2 2 40.46 Å² 3 69.08 m³·mol^-1 22.47 Å³ 1 1 Yes No No No DB12153 488.3 5 8 14 15 2 -3.2 10 7.99 mg/mL -7.1 -1.8 1.84 -2.6 -1 10 4 213.5 Å² 10 113.58 m³·mol^-1 42.54 Å³ 2 1 Yes No No No DB04132 391.5 5 6 19 9 0 -1.8 15 0.146 mg/mL -2.4 -3.4 1.81 9.31 -1 7 5 158.82 Å² 15 96.89 m³·mol^-1 42.03 Å³ 0 1 Yes No No No DB11638 284.3 1 1 1 5 4 2.5 0 3.16 mg/mL 2.84 -2 12.11 -4.1 0 5 1 57.15 Å² 0 69.91 m³·mol^-1 30.2 Å³ 4 1 Yes Yes No No DB11365 862.7 12 16 21 20 8 1.2 9 0.753 mg/mL 1.19 -3.1 3.23 -4 -2 20 12 347.96 Å² 9 205.44 m³·mol^-1 81.49 Å³ 8 0 No No No Yes DB03735 250.3 2 5 4 7 3 -0.1 2 7.78 mg/mL -0.82 -1.5 13.89 4.24 0 6 2 93.29 Å² 2 61.26 m³·mol^-1 24.81 Å³ 3 1 Yes No No No DB02119 195.2 3 3 2 7 2 -0.2 1 2.47 mg/mL -1.9 -1.9 10.91 3.9 0 6 4 112.1 Å² 1 57.86 m³·mol^-1 18.4 Å³ 2 1 Yes No No No DB08615 285.4 1 1 3 3 3 3.9 2 0.0024 mg/mL -0.45 -5.1 8.93 3.37 1 2 1 27.35 Å² 2 94.11 m³·mol^-1 32.33 Å³ 3 1 Yes No Yes No DB01844 73.1 0 1 1 2 0 -0.2 0 725.0 mg/mL -0.63 1 -0.65 0 1 0 20.31 Å² 0 19.77 m³·mol^-1 7.69 Å³ 0 1 Yes No Yes No DB02869 301.4 1 2 6 3 2 2.7 6 0.00252 mg/mL 3.06 -5.1 19.34 8.89 1 3 1 60.16 Å² 6 86.34 m³·mol^-1 33.34 Å³ 2 1 Yes Yes No No DB13500 483.7 1 2 18 6 2 6.7 17 2.42e-05 mg/mL 2.58 -7.3 12.75 -3.9 1 3 1 64.63 Å² 17 155.79 m³·mol^-1 58.63 Å³ 2 1 Yes No No No DB03823 306.3 6 6 7 7 3 1.0 1 0.871 mg/mL 1.49 -2.6 8.73 -3.3 0 7 6 130.61 Å² 1 75.98 m³·mol^-1 29.14 Å³ 3 1 No Yes No No DB08643 457.6 3 3 15 7 2 3.2 12 0.00165 mg/mL 2.67 -5.4 9.97 7.62 1 4 4 96.53 Å² 12 126.61 m³·mol^-1 50.29 Å³ 2 1 Yes Yes No No DB07254 433.9 3 4 6 9 4 3.3 6 0.0402 mg/mL 2.8 -4 9.9 5.03 0 8 3 114.47 Å² 5 107.21 m³·mol^-1 40.89 Å³ 4 1 Yes Yes No No DB02755 584.4 12 13 21 19 3 -7.4 9 50.8 mg/mL -6.6 -1.1 1.22 -3.7 -2 18 12 315.21 Å² 9 111.62 m³·mol^-1 50.38 Å³ 3 0 No No No Yes DB04439 791.7 16 15 26 23 5 -10. 11 89.9 mg/mL -8.3 -0.94 11.2 7.33 1 23 16 380.09 Å² 11 168.47 m³·mol^-1 76.89 Å³ 5 0 No No No Yes DB07227 405.9 0 3 5 6 4 2.6 6 0.17 mg/mL 2.73 -3.4 17.53 6.13 0 4 0 65.16 Å² 5 112.98 m³·mol^-1 42.36 Å³ 4 1 Yes Yes No No DB01431 300.5 1 1 3 1 4 5.2 2 0.000558 mg/mL 4.83 -5.7 -0.17 0 1 1 20.23 Å² 2 93.14 m³·mol^-1 37.17 Å³ 4 1 Yes Yes Yes No DB01239 315.9 0 0 3 1 3 4.8 3 0.000366 mg/mL 5.07 -5.9 9.76 1 1 0 3.24 Å² 3 104.66 m³·mol^-1 35.77 Å³ 3 1 No Yes Yes No DB03940 89.1 2 3 2 4 0 -0.9 0 108.0 mg/mL -1.1 0.08 2.49 -6.2 -1 3 2 80.39 Å² 1 16.26 m³·mol^-1 6.65 Å³ 0 1 Yes No No No DB02688 87.1 2 2 2 3 0 -0.0 0 233.0 mg/mL -2.9 0.43 2.58 8.64 0 3 2 63.32 Å² 1 20.92 m³·mol^-1 7.72 Å³ 0 1 Yes No No No DB07924 292.4 4 4 13 6 1 1.3 9 16.0 mg/mL 0.81 -1.3 12.21 -3 0 6 4 99.38 Å² 9 72.95 m³·mol^-1 32.27 Å³ 1 1 Yes Yes No No DB03560 122.1 1 2 2 2 1 1.0 1 9.51 mg/mL 1.38 -1.1 7.32 -7.1 0 2 1 37.3 Å² 1 34.62 m³·mol^-1 11.98 Å³ 1 1 Yes No Yes No DB03680 118.0 1 5 1 5 0 0.7 2 542.0 mg/mL -1 0.55 2.16 -4.9 -2 5 1 100.49 Å² 2 42 m³·mol^-1 8.16 Å³ 0 1 Yes No No No DB11297 578.8 5 6 30 11 1 3.2 26 0.00146 mg/mL 1.24 -5.6 3.49 10.2 0 7 6 179.3 Å² 26 158.79 m³·mol^-1 68.63 Å³ 1 0 No No No No DB08785 160.2 0 1 0 2 2 1.1 0 0.311 mg/mL 2.08 -2.7 -7 0 1 0 26.3 Å² 0 45.83 m³·mol^-1 16.41 Å³ 2 1 Yes Yes Yes No DB07334 435.5 1 4 7 7 4 4.0 7 0.0269 mg/mL 3.61 -4.2 9.29 4.38 0 6 1 94.32 Å² 7 117.48 m³·mol^-1 45.21 Å³ 4 1 Yes Yes No Yes DB07199 458.6 2 6 10 7 3 4.4 7 0.00345 mg/mL 4.48 -5.1 3.61 2.07 -2 6 2 107.8 Å² 7 120.33 m³·mol^-1 48.68 Å³ 3 1 Yes Yes No Yes DB14061 356.5 2 2 8 4 3 4.7 7 0.0168 mg/mL 3.74 -4.3 14.79 8.67 1 4 2 52.57 Å² 7 107.79 m³·mol^-1 40.57 Å³ 3 1 Yes Yes No Yes DB07586 417.5 3 4 9 7 3 3.0 5 0.00215 mg/mL 3.37 -5.3 9.61 -0.86 0 4 3 98.74 Å² 5 121.48 m³·mol^-1 46.1 Å³ 3 1 Yes Yes No No DB13645 413.5 1 2 10 6 3 3.6 8 0.00945 mg/mL 4 -4.6 12.9 9.7 1 4 1 61.88 Å² 8 119.3 m³·mol^-1 44.86 Å³ 3 1 Yes Yes No Yes DB13776 353.1 3 4 4 7 2 0.5 2 3.31 mg/mL -0.91 -2 13.89 -2 0 6 3 108.38 Å² 2 66.38 m³·mol^-1 26.76 Å³ 2 1 Yes No No No DB15533 96.1 2 4 2 4 0 -1.3 0 51.3 mg/mL -0.84 -0.57 -3 -2 4 0 80.26 Å² 0 11.53 m³·mol^-1 5.81 Å³ 0 1 Yes No No No DB04349 76.1 2 2 3 2 0 -0.7 1 952.0 mg/mL -0.79 1.1 14.47 -2.9 0 2 2 40.46 Å² 1 18.97 m³·mol^-1 8.01 Å³ 0 1 Yes No No No DB07160 273.3 2 4 10 7 1 0.8 8 27.6 mg/mL 0.63 -1 3.55 -4.3 -1 5 2 105.23 Å² 8 63.12 m³·mol^-1 27.57 Å³ 1 1 Yes Yes No No DB07887 249.1 3 1 5 6 2 -0.5 5 0.568 mg/mL 1.43 -2.6 14.65 11.36 1 6 3 103.09 Å² 4 62.46 m³·mol^-1 27.48 Å³ 2 1 Yes Yes No No DB08528 286.3 1 3 2 4 2 3.0 3 0.0297 mg/mL 2.98 -4 18.65 0.96 0 4 1 83.95 Å² 2 80.09 m³·mol^-1 29.34 Å³ 2 1 Yes Yes No No DB13792 345.8 2 3 4 6 2 2.3 3 0.139 mg/mL 1.59 -3.4 8.85 1.32 0 4 2 92.5 Å² 3 86.17 m³·mol^-1 34.93 Å³ 2 1 Yes Yes No No DB04464 177.2 2 3 7 4 0 0.1 5 9.75 mg/mL -0.16 -1.3 3.93 -1.4 -1 3 2 66.4 Å² 5 42.54 m³·mol^-1 17.27 Å³ 0 1 Yes Yes No No DB08211 372.2 1 3 3 6 3 1.5 3 0.0628 mg/mL 1.07 -3.8 9.72 -2.7 0 3 2 96.26 Å² 2 83.22 m³·mol^-1 32.75 Å³ 3 1 Yes Yes No No DB04262 386.3 7 12 15 13 2 -2.3 8 0.749 mg/mL -2.8 -2.7 3.57 -3 -2 13 7 216.07 Å² 8 95.57 m³·mol^-1 35.27 Å³ 2 0 No No No No DB08119 372.4 2 3 10 5 1 3.4 9 0.00346 mg/mL 3.08 -5 11 -1.1 0 3 2 75.27 Å² 9 90.09 m³·mol^-1 34.96 Å³ 1 1 Yes Yes No No DB01762 102.1 1 3 3 3 0 -0.3 2 240.0 mg/mL -0.0015 0.37 4.02 -7.5 -1 3 1 54.37 Å² 2 22.54 m³·mol^-1 9.18 Å³ 0 1 Yes No No No DB02446 162.1 3 4 5 6 0 -3.3 4 55.0 mg/mL -4 -0.47 1.93 9.46 0 5 4 112.65 Å² 4 34.87 m³·mol^-1 14.79 Å³ 0 1 Yes No No No DB03980 309.3 1 3 4 5 4 2.0 4 0.0618 mg/mL 2.91 -3.7 16.38 4.8 0 4 1 69.62 Å² 4 86.78 m³·mol^-1 31.63 Å³ 4 1 Yes Yes No No DB06842 278.3 2 1 7 5 2 2.3 7 0.288 mg/mL 1.99 -3 13.35 -2.2 0 3 2 59.59 Å² 7 76.8 m³·mol^-1 30.9 Å³ 2 1 Yes Yes No No DB02879 340.3 5 9 10 12 1 -3.3 5 10.3 mg/mL -6.8 -1.5 -2.6 -3 -2 10 5 197.12 Å² 5 55.91 m³·mol^-1 26.32 Å³ 1 1 Yes No No No DB02689 228.3 3 4 7 6 0 -4.0 6 28.7 mg/mL -4.2 -0.9 1.64 9.14 0 5 3 123.48 Å² 6 49.3 m³·mol^-1 21.54 Å³ 0 1 Yes No No No DB02600 284.4 3 3 8 6 1 -1.8 5 3.15 mg/mL -1.8 -2 4.19 9.33 0 5 3 101.65 Å² 6 74.69 m³·mol^-1 30.33 Å³ 1 1 Yes No No No DB13540 569.6 12 8 17 17 3 -6.9 9 63.0 mg/mL -7.3 -0.96 12.07 9.54 4 16 12 297.72 Å² 9 128.43 m³·mol^-1 56.68 Å³ 3 0 No No No Yes DB04427 621.8 3 4 18 10 4 4.0 15 0.008 mg/mL 3.4 -4.9 10.09 7.02 0 6 3 120.08 Å² 14 171.38 m³·mol^-1 68.27 Å³ 4 0 No No No Yes DB07873 346.3 5 7 17 7 0 1.5 12 3.11 mg/mL 2.07 -2 0.69 -5.2 -2 7 5 135.29 Å² 12 80.6 m³·mol^-1 34.83 Å³ 0 1 Yes Yes No No DB06900 165.2 3 1 3 4 1 -0.4 3 0.858 mg/mL 0.18 -2.3 15.1 10.64 1 4 4 82.13 Å² 2 59.01 m³·mol^-1 17.56 Å³ 1 1 Yes Yes No No DB01354 250.3 2 3 2 5 2 1.8 2 0.324 mg/mL 1.91 -2.9 8.14 0 3 2 75.27 Å² 2 66.25 m³·mol^-1 25.86 Å³ 2 1 Yes Yes No No DB13667 515.5 2 7 7 14 5 0.9 5 0.024 mg/mL -4.3 -4.4 2.74 0.074 0 10 2 184.11 Å² 7 147.37 m³·mol^-1 47.59 Å³ 5 1 No No No Yes DB14624 354.5 1 4 3 5 4 2.4 2 0.018 mg/mL 3.12 -4.3 -1.3 -4.7 -1 4 1 80.67 Å² 2 89.95 m³·mol^-1 38.16 Å³ 4 1 Yes Yes No No DB09191 311.5 1 0 5 1 3 4.3 5 0.000338 mg/mL 4.56 -6 10.54 1 1 1 12.03 Å² 5 98.02 m³·mol^-1 37.03 Å³ 3 1 Yes Yes Yes No DB01561 288.4 0 2 0 2 4 3.4 0 0.00739 mg/mL 3.97 -4.6 19.78 -7.1 0 2 0 34.14 Å² 0 82.78 m³·mol^-1 33.84 Å³ 4 1 Yes Yes Yes No DB13563 294.4 1 2 2 2 4 1.8 1 0.0113 mg/mL 2.41 -4.4 17.57 -1.7 0 2 1 37.3 Å² 0 89.12 m³·mol^-1 33.61 Å³ 4 1 Yes Yes Yes No DB03708 427.3 5 10 10 15 3 -3.9 6 3.29 mg/mL -5.8 -2.1 -2.1 4.99 -2 12 5 229.44 Å² 6 84.06 m³·mol^-1 35.24 Å³ 3 0 No No No Yes DB03853 1116.0 12 25 24 31 7 1.9 14 0.148 mg/mL 4.76 -3.9 -3.7 -6.5 -7 31 12 519.31 Å² 14 252.58 m³·mol^-1 99.5 Å³ 7 0 No No No Yes DB04313 147.1 3 4 5 5 0 -3.3 3 97.4 mg/mL -3 -0.18 1.87 9.68 -1 5 3 100.62 Å² 3 31.11 m³·mol^-1 13.14 Å³ 0 1 Yes No No No DB04052 122.2 1 1 1 1 1 2.3 0 5.45 mg/mL 2.7 -1.4 10.47 -5.4 0 1 1 20.23 Å² 0 38.12 m³·mol^-1 13.91 Å³ 1 1 Yes No Yes No DB08581 411.3 2 4 8 6 2 2.9 5 0.0232 mg/mL 3.33 -4.2 3.04 0.05 -1 4 2 86.71 Å² 5 99.39 m³·mol^-1 39.26 Å³ 2 1 Yes Yes No No DB03675 148.2 3 4 6 4 0 -0.3 3 486.0 mg/mL -0.3 0.52 3.93 -3.3 -1 4 3 77.76 Å² 3 33.96 m³·mol^-1 14.43 Å³ 0 1 Yes No No No DB09288 264.3 1 2 8 5 1 1.6 7 0.513 mg/mL 1.42 -2.7 14.67 6.83 1 3 1 58.64 Å² 7 74.98 m³·mol^-1 29.17 Å³ 1 1 Yes Yes No No DB13751 822.9 8 12 15 16 7 3.7 7 0.0545 mg/mL 3.13 -4.2 2.96 -3.7 -3 16 8 267.04 Å² 7 198.83 m³·mol^-1 86.31 Å³ 7 0 No No No Yes DB09014 359.6 0 0 10 1 2 5.8 10 5.96e-05 mg/mL 6.13 -6.8 8.94 1 1 0 3.24 Å² 10 112.79 m³·mol^-1 44.41 Å³ 2 1 No No Yes No DB08180 453.4 3 5 18 8 0 0.7 15 0.0198 mg/mL 2.24 -4.4 1.76 9.6 -1 6 3 116.53 Å² 15 119.5 m³·mol^-1 48 Å³ 0 1 Yes Yes No No DB02218 321.3 8 7 10 9 2 -4.2 3 168.0 mg/mL -4.1 -0.28 11.31 6.73 1 9 8 162.87 Å² 3 72.78 m³·mol^-1 31.26 Å³ 2 1 No No No No DB07909 381.5 3 4 10 5 3 3.2 7 0.00298 mg/mL 3.28 -5.1 4.14 -0.49 -1 4 3 86.63 Å² 7 108 m³·mol^-1 43.82 Å³ 3 1 Yes Yes No Yes DB02245 150.1 1 2 0 5 2 0.0 0 2.76 mg/mL -1.1 -1.7 9.21 3.44 0 4 2 79.84 Å² 0 47.82 m³·mol^-1 13.91 Å³ 2 1 Yes No No No DB04714 246.1 3 5 9 7 0 -0.9 6 6.69 mg/mL 0.2 -1.6 1.78 -2 5 3 113.29 Å² 6 48.21 m³·mol^-1 19.01 Å³ 0 1 Yes Yes No No DB13787 273.4 0 1 5 3 2 3.0 5 0.181 mg/mL 3.35 -3.2 8.6 1 2 0 29.54 Å² 5 82.16 m³·mol^-1 30.82 Å³ 2 1 Yes Yes Yes No DB07299 440.6 5 4 16 9 1 1.3 14 0.0248 mg/mL 1.23 -4.2 12.08 6.52 0 7 5 152.23 Å² 14 116.74 m³·mol^-1 48.11 Å³ 1 1 Yes Yes No No DB13629 232.3 1 2 4 4 2 2.7 4 1.27 mg/mL 2.25 -2.3 5.61 -1 2 1 49.41 Å² 4 64.08 m³·mol^-1 25.47 Å³ 2 1 Yes Yes No No DB07912 194.2 2 4 8 4 0 0.0 6 11.6 mg/mL 0.73 -1.2 1.68 -7.6 -1 4 2 74.6 Å² 6 45.62 m³·mol^-1 18.66 Å³ 0 1 Yes Yes No No DB02298 160.2 4 3 4 5 1 -2.6 2 30.4 mg/mL -2.7 -0.72 3.1 7.32 0 5 4 81.59 Å² 2 47.59 m³·mol^-1 15.53 Å³ 1 1 Yes No No No DB07792 446.9 3 4 9 8 4 2.4 6 0.00712 mg/mL 1.2 -4.8 9.29 -2 0 4 4 114.53 Å² 6 110.62 m³·mol^-1 45.47 Å³ 4 1 Yes Yes No Yes DB13318 371.4 1 1 5 6 3 -1.9 5 0.032 mg/mL 2.08 -4.1 16.96 9.7 1 6 1 66.02 Å² 5 106.71 m³·mol^-1 40.25 Å³ 3 1 Yes Yes No No DB15574 136.2 0 0 0 0 2 3.0 0 0.0637 mg/mL 2.86 -3.3 0 0 0 0 Å² 0 43.65 m³·mol^-1 17.14 Å³ 2 1 Yes No Yes No DB01725 328.4 2 2 4 5 4 3.3 2 0.00599 mg/mL 3.16 -4.7 8.85 10.61 1 4 4 98.78 Å² 3 118.86 m³·mol^-1 36.64 Å³ 4 1 Yes Yes No No DB08161 224.3 1 2 8 2 1 2.9 6 0.0444 mg/mL 3.46 -3.7 4.81 -9.6 -1 2 2 37.3 Å² 6 63.55 m³·mol^-1 24.84 Å³ 1 1 Yes Yes Yes No DB15610 220.1 2 1 3 4 1 1.7 3 0.188 mg/mL 2.31 -3.1 14.12 -3.5 0 2 2 64.35 Å² 3 42.67 m³·mol^-1 17.24 Å³ 1 1 Yes Yes No No DB08601 291.1 0 0 9 0 0 6.8 9 0.0813 mg/mL 3.2 -3.6 0 0 0 0 Å² 9 59.22 m³·mol^-1 27.45 Å³ 0 1 Yes Yes Yes No DB04334 211.2 3 5 5 6 1 -3.4 3 2.01 mg/mL -2.8 -2 1.73 9.03 -1 6 3 117.69 Å² 3 51.37 m³·mol^-1 19.03 Å³ 1 1 Yes No No No DB08994 324.4 2 3 9 5 3 2.7 7 0.146 mg/mL 2.93 -3.4 15.27 -0.12 0 4 2 69.73 Å² 7 93.03 m³·mol^-1 35.89 Å³ 3 1 Yes Yes No Yes DB13823 303.3 1 5 2 8 3 -0.1 2 0.746 mg/mL -1.8 -2.6 5.31 8.57 0 8 2 98.66 Å² 3 82.18 m³·mol^-1 30.94 Å³ 3 1 Yes No No No DB11288 154.2 1 1 1 1 2 2.5 0 0.805 mg/mL 1.99 -2.3 19.6 -0.78 0 1 1 20.23 Å² 0 45.31 m³·mol^-1 18.48 Å³ 2 1 Yes No Yes No DB11335 338.3 7 8 12 11 2 -3.0 5 168.0 mg/mL -4.2 -0.3 4.14 -3 -1 10 7 186.37 Å² 5 69.45 m³·mol^-1 29.81 Å³ 2 1 No No No No DB13677 321.3 1 3 7 8 3 -0.3 5 16.4 mg/mL -0.37 -1.3 15.21 -4.2 0 6 1 101.71 Å² 7 83.51 m³·mol^-1 32.12 Å³ 3 1 Yes Yes No Yes DB03200 332.2 4 8 8 11 3 -3.2 4 3.28 mg/mL -2 -2 4.14 1.22 -2 9 4 160.05 Å² 4 70.67 m³·mol^-1 28.1 Å³ 3 1 Yes No No No DB11737 391.4 1 2 3 7 4 3.0 3 0.0126 mg/mL 3.03 -4.5 16.14 4.62 0 7 1 74.73 Å² 2 105.82 m³·mol^-1 42.08 Å³ 4 1 Yes Yes No No DB06868 336.9 1 2 8 4 2 3.3 6 0.0208 mg/mL 3.13 -4.2 14.72 -0.086 0 2 1 49.41 Å² 6 92.14 m³·mol^-1 36.47 Å³ 2 1 Yes Yes No No DB04454 103.1 1 2 1 3 0 -1.5 2 358.0 mg/mL -2.3 0.54 2.62 9.53 0 3 2 63.32 Å² 2 25.02 m³·mol^-1 10.38 Å³ 0 1 Yes No No No DB04438 413.1 3 6 8 10 2 0.4 5 3.97 mg/mL -0.62 -2 1.23 -3.2 -2 7 4 145.63 Å² 5 78.55 m³·mol^-1 31.79 Å³ 2 1 Yes No No No DB08555 350.6 0 0 2 2 3 4.5 2 0.000539 mg/mL 4.92 -5.8 5.21 0 2 0 21.59 Å² 2 85.79 m³·mol^-1 32.32 Å³ 3 1 Yes Yes Yes No DB03204 138.2 2 2 1 4 1 -0.3 1 19.5 mg/mL -0.47 -0.85 8.5 1 4 2 77.82 Å² 1 40.83 m³·mol^-1 14.61 Å³ 1 1 Yes No No No DB06899 414.5 3 4 6 8 3 1.5 5 0.0588 mg/mL 1.29 -3.8 15.24 7.77 1 6 3 127.23 Å² 5 117.66 m³·mol^-1 44.38 Å³ 3 1 Yes Yes No No DB04252 176.1 4 5 7 7 0 -1.9 4 21.3 mg/mL -1.7 -0.92 3.33 -2.6 -2 5 4 129.72 Å² 4 34.65 m³·mol^-1 14.72 Å³ 0 1 Yes No No No DB04477 560.6 4 6 11 12 6 2.6 8 0.0444 mg/mL 2.17 -4.1 13.3 3.69 0 10 4 152.88 Å² 8 150.18 m³·mol^-1 59.53 Å³ 6 1 No No No Yes DB03603 210.1 6 8 11 8 0 -3.1 5 63.1 mg/mL -3.1 -0.52 2.83 -3.7 -2 8 6 155.52 Å² 5 38.14 m³·mol^-1 16.8 Å³ 0 1 No No No No DB08511 215.2 1 3 0 6 3 1.8 0 0.227 mg/mL -0.094 -3 11.06 4.97 0 4 3 96.16 Å² 0 59.54 m³·mol^-1 21.94 Å³ 3 1 Yes Yes No No DB02467 165.2 1 3 2 4 0 -3.0 4 54.0 mg/mL -4.6 -0.49 1.74 9.11 0 3 1 84.84 Å² 4 61.47 m³·mol^-1 16.12 Å³ 0 1 Yes No No No DB02588 406.3 4 7 12 11 2 -0.5 7 0.225 mg/mL 1.4 -3.3 2.9 -3.7 -2 10 4 171.82 Å² 8 94.83 m³·mol^-1 37.01 Å³ 2 1 Yes Yes No No DB13697 237.3 4 0 4 7 1 -0.8 3 0.0951 mg/mL 0.29 -3.4 11.64 8.07 1 5 5 124.67 Å² 2 89.43 m³·mol^-1 24.14 Å³ 1 1 Yes Yes No No DB04669 382.2 1 3 4 6 4 3.8 4 0.00529 mg/mL 0.66 -4.9 8.77 5.02 1 4 2 70.59 Å² 4 117.91 m³·mol^-1 36.25 Å³ 4 1 Yes Yes No No DB02838 113.1 1 2 2 3 1 -0.3 0 23.6 mg/mL 0.53 -0.85 3.93 1.72 -1 2 1 54.1 Å² 1 49.89 m³·mol^-1 10.81 Å³ 1 1 Yes No No No DB01671 338.7 2 3 4 3 1 0.8 2 52.2 mg/mL -0.12 -0.81 3.86 -2.4 -1 3 2 57.53 Å² 2 35.3 m³·mol^-1 15.68 Å³ 1 1 Yes No No No DB07293 207.2 1 2 6 4 1 1.1 5 0.398 mg/mL 1.34 -2.7 13.78 -7.6 0 2 1 55.4 Å² 5 55.23 m³·mol^-1 21.7 Å³ 1 1 Yes Yes No No DB04426 235.2 4 4 7 7 1 -2.0 3 237.0 mg/mL -2.6 0 12.27 -0.78 0 6 4 108.25 Å² 3 51.78 m³·mol^-1 22.48 Å³ 1 1 Yes No No No DB02765 193.2 2 4 3 6 2 -0.6 2 5.45 mg/mL -0.58 -1.6 15.17 5.12 0 5 2 89.85 Å² 2 52.21 m³·mol^-1 19.22 Å³ 2 1 Yes No No No DB07310 320.3 1 1 3 3 2 3.4 3 0.0131 mg/mL 3.5 -4.4 18.43 -0.52 0 3 1 41.46 Å² 3 71.45 m³·mol^-1 26.67 Å³ 2 1 Yes Yes No No DB08390 362.4 1 2 7 4 3 4.9 6 0.00406 mg/mL 4.8 -5 7.02 -4.9 0 3 1 55.76 Å² 6 98.52 m³·mol^-1 39.11 Å³ 3 1 Yes Yes No Yes DB07468 292.3 1 2 2 4 4 2.3 1 0.206 mg/mL 2.88 -3.2 11.55 2.38 0 4 1 52.9 Å² 1 87.25 m³·mol^-1 31.39 Å³ 4 1 Yes Yes No No DB14035 353.4 1 2 4 4 4 4.4 4 0.00121 mg/mL 4.35 -5.5 6.61 -4.9 -1 3 1 55.4 Å² 4 98.06 m³·mol^-1 37.55 Å³ 4 1 Yes Yes No No DB08356 296.3 2 3 5 5 3 3.1 3 0.127 mg/mL 3.39 -3.4 8.42 2.06 0 4 3 78.37 Å² 3 85.22 m³·mol^-1 31.07 Å³ 3 1 Yes Yes No No DB08657 482.5 3 6 12 10 4 2.8 9 0.00247 mg/mL 1.75 -5.3 3.58 5.19 -1 7 4 142.12 Å² 9 123.38 m³·mol^-1 49.17 Å³ 4 1 Yes No No Yes DB03043 257.1 2 2 4 4 2 -4.5 3 10.8 mg/mL -2 -1.4 1.84 9.38 0 4 3 79.11 Å² 3 59.59 m³·mol^-1 20.31 Å³ 2 1 Yes No No No DB14673 478.6 1 4 5 7 5 1.9 4 0.0162 mg/mL 2 -4.5 14.67 -2.8 0 6 1 99.13 Å² 4 119.94 m³·mol^-1 49.64 Å³ 5 1 Yes Yes No No DB08145 297.3 2 3 3 7 3 1.6 3 0.313 mg/mL 1.48 -3 15.82 4.49 0 7 2 109.17 Å² 2 85.94 m³·mol^-1 30.41 Å³ 3 1 Yes Yes No No DB03698 994.9 9 15 38 25 3 -4.7 30 -7.3 0.71 7.09 -4 18 10 382.55 Å² 31 228.41 m³·mol^-1 92.33 Å³ 3 0 No No No Yes DB08206 369.0 1 2 2 3 3 4.4 1 0.0518 mg/mL 4.58 -3.8 5.89 0.15 -1 2 1 46.26 Å² 1 85.05 m³·mol^-1 29.58 Å³ 3 1 Yes Yes No No DB04809 386.4 3 4 10 6 3 3.5 7 8.22e-05 mg/mL 5.2 -6.8 3.57 0.54 -1 6 1 108.14 Å² 7 137.69 m³·mol^-1 41.51 Å³ 3 1 No No No Yes DB03636 74.1 2 1 1 3 0 -1.7 1 544.0 mg/mL -2 0.87 16.37 8.15 1 2 2 69.11 Å² 1 17.83 m³·mol^-1 7.05 Å³ 0 1 Yes No No No DB13673 483.5 11 6 12 15 3 -7.2 6 75.9 mg/mL -7.2 -0.8 12.49 9.76 5 15 11 288.4 Å² 6 107.79 m³·mol^-1 47.72 Å³ 3 0 No No No Yes DB08622 452.0 1 1 7 2 4 5.3 6 0.000141 mg/mL 5.33 -6.5 13.96 8.69 1 2 1 23.47 Å² 6 124.89 m³·mol^-1 47.82 Å³ 4 1 No Yes Yes Yes DB03669 140.2 1 1 3 1 1 1.6 2 3.1 mg/mL 1.64 -1.7 15.89 -2.4 0 1 1 20.23 Å² 2 37.85 m³·mol^-1 13.98 Å³ 1 1 Yes No Yes No DB14629 142.1 0 1 2 2 0 1.2 3 15.7 mg/mL 0.88 -0.96 -7 0 1 0 26.3 Å² 3 22.86 m³·mol^-1 9.59 Å³ 0 1 Yes No Yes No DB03846 338.2 4 7 9 11 2 -1.0 5 8.39 mg/mL -2.5 -1.6 1.23 -2.8 -2 8 5 165.86 Å² 5 68.06 m³·mol^-1 28.74 Å³ 2 1 Yes No No No DB04337 41.1 0 0 0 1 0 -0.0 0 3.72 mg/mL -2 -1.4 16.35 1 0 0 4.36 Å² 0 21.51 m³·mol^-1 4.37 Å³ 0 1 Yes No Yes No DB13157 307.4 1 4 15 5 0 4.6 14 0.00576 mg/mL 4 -4.8 -1.1 -7.3 -1 4 0 83.5 Å² 14 77.32 m³·mol^-1 34.95 Å³ 0 1 Yes Yes No No DB02219 221.3 2 3 6 4 1 -1.4 5 1.51 mg/mL -0.53 -2.2 -0.53 10.45 0 4 2 66.4 Å² 5 55.26 m³·mol^-1 24.01 Å³ 1 1 Yes No No No DB07514 397.5 2 3 2 6 5 5.3 2 0.0112 mg/mL 3.37 -4.6 16.46 4.27 0 5 2 84.14 Å² 2 121.22 m³·mol^-1 44.87 Å³ 5 1 Yes Yes No No DB15495 505.6 2 3 9 8 5 2.8 6 0.0176 mg/mL 2.39 -4.5 11.63 -1.7 0 7 2 97.69 Å² 6 136.26 m³·mol^-1 53.71 Å³ 5 1 No No No Yes DB11393 357.4 1 3 2 6 5 1.9 2 0.738 mg/mL 0.71 -2.7 5.65 6.73 0 6 1 64.09 Å² 3 95.47 m³·mol^-1 36.6 Å³ 5 1 Yes Yes No No DB03448 308.2 3 6 7 10 2 -0.7 4 8.41 mg/mL -1.6 -1.6 1.09 -3 -2 7 4 145.63 Å² 4 61.93 m³·mol^-1 25.63 Å³ 2 1 Yes No No No DB07304 272.2 1 2 4 4 2 3.6 4 0.0436 mg/mL 3.69 -3.8 3.13 -4.7 -1 3 1 59.67 Å² 4 53.79 m³·mol^-1 22.19 Å³ 2 1 Yes Yes No No DB13709 247.3 0 2 3 3 2 3.7 3 0.156 mg/mL 3.43 -3.2 3.24 0 2 0 39.19 Å² 3 70.51 m³·mol^-1 27.87 Å³ 2 1 Yes Yes Yes No DB02998 284.4 1 2 1 2 4 2.0 0 0.0332 mg/mL 2.53 -3.9 18.9 -0.53 0 2 1 37.3 Å² 0 86.29 m³·mol^-1 32.9 Å³ 4 1 Yes Yes Yes No DB04797 322.3 0 3 3 5 4 4.1 3 0.0705 mg/mL 2.85 -3.7 2.86 0 3 0 56.22 Å² 3 90.5 m³·mol^-1 32.38 Å³ 4 1 Yes Yes No No DB09175 376.5 0 3 7 6 4 3.0 6 0.105 mg/mL 2.19 -3.6 8.41 1 4 0 62.47 Å² 6 107.92 m³·mol^-1 40.36 Å³ 4 1 Yes Yes No Yes DB14116 76.1 2 3 2 3 0 -0.5 0 -1.4 2.7 -1 3 0 63.19 Å² 0 4.33 m³·mol^-1 4.22 Å³ 0 1 Yes No No No DB04810 358.3 3 4 8 6 3 3.3 5 9.22e-05 mg/mL 4.77 -6.8 4.67 -0.21 -1 6 1 108.14 Å² 5 129.04 m³·mol^-1 37.34 Å³ 3 1 Yes Yes No No DB07883 291.4 1 1 3 2 4 3.6 3 0.00323 mg/mL 3.88 -5 7.94 1 2 1 43.09 Å² 3 88.06 m³·mol^-1 32.19 Å³ 4 1 Yes Yes No No DB01935 253.3 2 3 9 4 1 1.5 6 0.412 mg/mL 1.56 -2.8 4.11 -5.4 -1 3 3 66.4 Å² 6 67.22 m³·mol^-1 25.67 Å³ 1 1 Yes Yes No No DB13338 751.9 5 7 12 14 3 1.9 7 0.355 mg/mL 2.43 -3.3 11.82 8.38 1 13 5 193.91 Å² 7 185.93 m³·mol^-1 79.53 Å³ 3 0 No No No Yes DB02424 560.6 3 5 6 11 2 1.9 5 0.00634 mg/mL 2.15 -5 12.77 -3.3 0 8 3 163.48 Å² 5 152.68 m³·mol^-1 58.64 Å³ 2 1 No No No No DB07128 344.8 2 3 6 6 3 4.9 6 0.00648 mg/mL 4.47 -4.7 10.59 0.97 0 5 2 67.14 Å² 6 109.8 m³·mol^-1 38.11 Å³ 3 1 Yes Yes No Yes DB04680 350.4 4 5 16 8 1 0.4 12 6.89 mg/mL 0.083 -1.7 12.21 -3 0 7 4 125.68 Å² 12 83.99 m³·mol^-1 38.42 Å³ 1 1 Yes Yes No No DB08254 208.2 1 3 2 3 2 1.9 1 0.328 mg/mL 2.14 -2.8 -1.8 -1 3 1 54.37 Å² 1 53.13 m³·mol^-1 20.29 Å³ 2 1 Yes Yes No No DB07772 399.4 3 5 9 7 2 2.1 7 0.461 mg/mL 2.43 -2.9 1.48 -4.8 -1 6 3 112.93 Å² 6 98.92 m³·mol^-1 39.2 Å³ 2 1 Yes Yes No No DB11436 246.2 1 4 4 6 2 1.5 3 0.0919 mg/mL 1.73 -3.4 14.22 4.16 0 4 1 89.4 Å² 4 63.17 m³·mol^-1 24.53 Å³ 2 1 Yes Yes No No DB07568 425.5 2 6 7 8 4 2.2 6 0.0226 mg/mL 2.58 -4.3 7.64 5.62 0 6 2 113.94 Å² 5 110.16 m³·mol^-1 40.65 Å³ 4 1 Yes Yes No No DB07524 209.2 1 1 2 3 3 2.8 2 0.0877 mg/mL 2.66 -3.4 17.41 4.13 0 2 2 40.71 Å² 2 63.43 m³·mol^-1 22.81 Å³ 3 1 Yes Yes No No DB03933 847.3 5 6 10 16 8 2.5 7 3.76 9.07 8.52 2 12 5 219.42 Å² 7 229.14 m³·mol^-1 84.85 Å³ 8 0 No No No Yes DB02582 361.4 5 6 16 9 0 -2.6 11 0.075 mg/mL -1.7 -3.7 2.06 9.42 -1 9 6 165.8 Å² 11 87.95 m³·mol^-1 36.4 Å³ 0 0 No No No No DB07747 352.8 3 3 5 5 3 1.8 4 0.0683 mg/mL 1.39 -3.7 7.64 8.44 1 4 3 78.43 Å² 3 90.22 m³·mol^-1 34.68 Å³ 3 1 Yes Yes No No DB04537 203.2 2 1 3 4 2 0.3 3 2.63 mg/mL 0.37 -1.9 15.95 7.97 1 2 3 84.9 Å² 3 58.02 m³·mol^-1 21.53 Å³ 2 1 Yes Yes No No DB08103 344.0 1 1 3 2 2 4.4 2 0.00817 mg/mL 4.71 -4.6 6.96 -7.3 -1 1 1 29.46 Å² 2 69.53 m³·mol^-1 26.03 Å³ 2 1 Yes Yes Yes No DB03658 367.4 5 5 9 8 2 -2.3 6 -2.5 2.86 7.51 1 7 5 141.75 Å² 6 91.66 m³·mol^-1 36.12 Å³ 2 1 Yes No No No DB01734 259.2 3 5 6 6 2 2.3 2 0.0778 mg/mL 2.47 -3.5 2.48 -6.9 -2 5 3 103.7 Å² 3 66.42 m³·mol^-1 24.61 Å³ 2 1 Yes Yes No No DB02756 173.2 0 1 0 2 3 1.2 0 11.3 mg/mL 1.42 -1.2 -3.5 0 1 0 20.31 Å² 0 50.61 m³·mol^-1 18.79 Å³ 3 1 Yes Yes Yes No DB14704 152.1 5 5 9 5 0 -3.0 4 664.0 mg/mL -3.1 0.64 12.76 -3 0 5 5 101.15 Å² 4 32.44 m³·mol^-1 14.38 Å³ 0 1 Yes No No No DB04308 167.2 2 3 2 4 1 -1.1 2 7.44 mg/mL -1.8 -1.4 1.74 8.75 0 4 3 83.55 Å² 2 42.34 m³·mol^-1 16.1 Å³ 1 1 Yes No No No DB02302 202.3 4 2 8 6 0 -3.3 8 1.56 mg/mL -2.7 -2.1 2.54 12.4 1 6 4 99.74 Å² 5 53.18 m³·mol^-1 21.78 Å³ 0 1 Yes No No No DB06958 365.8 4 4 7 8 3 1.2 4 0.404 mg/mL 0.27 -3 7.91 8.72 1 6 5 113.51 Å² 4 97.06 m³·mol^-1 37.12 Å³ 3 1 Yes Yes No No DB01973 259.3 2 4 7 6 1 -2.4 6 2.3 mg/mL -2.1 -2 1.53 8.57 0 5 2 106.69 Å² 6 59.53 m³·mol^-1 24.47 Å³ 1 1 Yes No No No DB13690 70.1 0 0 2 1 0 1.3 2 2.8 mg/mL 1.13 -1.4 -5.1 0 1 0 9.23 Å² 2 20.4 m³·mol^-1 7.55 Å³ 0 1 Yes No Yes No DB02164 536.4 6 12 14 16 3 -1.0 8 2.63 mg/mL -2.9 -2.4 -2.4 -3 -3 13 6 249.43 Å² 7 115.01 m³·mol^-1 47.59 Å³ 3 0 No No No Yes DB08715 326.4 0 2 6 5 3 4.3 6 0.0259 mg/mL 3.66 -4.1 1.66 0 3 0 61.29 Å² 6 92.55 m³·mol^-1 37.69 Å³ 3 1 Yes Yes No Yes DB03546 549.5 9 8 17 13 2 -5.6 13 0.782 mg/mL -2.3 -2.8 2.7 7.74 -1 12 9 240.82 Å² 13 123.09 m³·mol^-1 50.68 Å³ 2 0 No No No No DB07836 408.4 1 2 18 6 0 4.3 18 0.00663 mg/mL 4.65 -4.8 1.9 -3.9 -1 4 1 74.22 Å² 18 92.3 m³·mol^-1 40.76 Å³ 0 1 Yes Yes No No DB11296 340.4 4 5 12 10 1 -3.4 11 3.14 mg/mL -5.1 -2 3.46 10.2 1 7 6 176.22 Å² 11 84.91 m³·mol^-1 34.52 Å³ 1 0 No No No No DB07295 351.3 3 6 8 7 3 3.2 3 0.0439 mg/mL 3.04 -3.9 2.36 -5.5 -2 6 3 115.14 Å² 4 91.3 m³·mol^-1 33.01 Å³ 3 1 Yes Yes No No DB07995 446.4 2 3 8 5 3 3.4 8 0.00118 mg/mL 3.23 -5.6 10.04 8.1 1 4 2 71.09 Å² 7 112.68 m³·mol^-1 43.91 Å³ 3 1 Yes Yes No Yes DB08402 404.2 2 5 7 7 3 4.2 5 0.0128 mg/mL 4.84 -4.5 3.27 -0.027 -1 5 2 101.41 Å² 5 101.31 m³·mol^-1 37.74 Å³ 3 1 Yes Yes No No DB02824 306.2 5 7 11 9 1 -3.8 7 1.97 mg/mL -4.9 -2.2 0.99 9.79 -2 8 5 149.21 Å² 7 67.49 m³·mol^-1 27.09 Å³ 1 1 Yes No No No DB07775 444.0 4 5 5 6 3 4.1 1 0.0527 mg/mL 4.18 -3.9 6.18 -5.2 -1 6 4 107.22 Å² 1 90.22 m³·mol^-1 34.9 Å³ 3 1 Yes Yes No No DB07198 251.2 2 3 3 4 3 3.0 2 0.263 mg/mL 2.95 -3 7.9 -3.6 0 3 2 77.39 Å² 1 69.6 m³·mol^-1 26.1 Å³ 3 1 Yes Yes No No DB01678 607.6 4 7 15 11 4 2.2 11 0.000744 mg/mL 2.62 -5.9 1.75 -1.9 -2 7 4 162.34 Å² 11 160.05 m³·mol^-1 61.86 Å³ 4 0 No No No Yes DB03732 663.3 8 14 19 22 5 -6.0 11 5.63 mg/mL -6 -2.1 0.72 4.9 -4 16 8 316.44 Å² 11 128.39 m³·mol^-1 54.45 Å³ 5 0 No No No Yes DB03881 297.4 4 5 6 7 3 -0.9 3 -0.72 12.5 8.45 1 5 5 114.32 Å² 3 88.19 m³·mol^-1 29.18 Å³ 3 1 Yes No No No DB02741 386.5 1 3 4 3 4 7.1 3 4.81e-05 mg/mL 6.71 -6.9 3.99 -7.5 -1 3 1 54.37 Å² 3 115.87 m³·mol^-1 44.76 Å³ 4 1 No No No No DB11226 391.5 0 2 11 4 2 7.1 11 0.00109 mg/mL 6.63 -5.6 -4.8 0 3 0 59.32 Å² 11 125.05 m³·mol^-1 44.49 Å³ 2 0 No No No No DB06910 406.5 2 3 10 5 3 3.6 8 0.25 mg/mL 3.71 -3.2 13.23 -0.62 0 3 2 64.01 Å² 8 119.09 m³·mol^-1 44.59 Å³ 3 1 Yes Yes No Yes DB04735 689.0 4 6 38 10 1 10.8 34 0.000905 mg/mL 8.9 -5.9 12.21 -3 0 8 4 151.98 Å² 34 186.31 m³·mol^-1 84.14 Å³ 1 0 No No No No DB07282 223.2 1 2 7 5 1 1.4 6 0.256 mg/mL 1.31 -2.9 3.73 2.8 -1 5 1 68.12 Å² 6 58.19 m³·mol^-1 22.81 Å³ 1 1 Yes Yes No No DB07346 165.2 2 1 4 2 1 1.6 3 2.12 mg/mL 1.71 -1.9 10.64 9.74 1 2 2 46.25 Å² 3 50.91 m³·mol^-1 19.28 Å³ 1 1 Yes Yes No No DB02433 415.2 10 12 22 14 0 -9.2 12 17.8 mg/mL -7 -1.4 -0.8 5.55 -3 13 10 248.91 Å² 12 78.9 m³·mol^-1 33.94 Å³ 0 0 No No No No DB01441 274.4 0 0 6 3 2 3.9 6 0.0673 mg/mL 3.69 -3.6 17.44 10.68 1 2 1 28.26 Å² 6 85.24 m³·mol^-1 33.06 Å³ 2 1 Yes Yes Yes No DB08271 316.4 2 4 9 7 1 1.2 7 0.569 mg/mL 0.78 -2.7 8.74 -4.8 0 5 2 95.94 Å² 6 77.89 m³·mol^-1 31.46 Å³ 1 1 Yes Yes No No DB03154 388.1 4 6 8 6 2 0.6 4 0.828 mg/mL 1.63 -2.7 0.19 -3 6 4 115.06 Å² 4 75.95 m³·mol^-1 28.24 Å³ 2 1 Yes Yes No No DB04246 372.4 3 2 6 6 4 2.7 4 0.00146 mg/mL 2.24 -5.4 8.94 11.56 2 4 5 126.42 Å² 5 143.38 m³·mol^-1 42.87 Å³ 4 1 Yes No No No DB13759 337.5 1 1 6 3 3 3.5 6 2.66e-05 mg/mL -0.56 -7.2 16.19 -3.3 1 1 1 43.09 Å² 6 114.55 m³·mol^-1 38.92 Å³ 3 1 Yes No No Yes DB03207 393.5 1 4 5 5 4 3.8 4 0.00214 mg/mL 4.13 -5.3 3.35 -1 4 1 74.68 Å² 3 106.9 m³·mol^-1 41.19 Å³ 4 1 Yes Yes No No DB02192 122.2 1 1 3 1 1 1.5 2 11.3 mg/mL 1.49 -1 15.88 -2.4 0 1 1 20.23 Å² 2 37.63 m³·mol^-1 13.87 Å³ 1 1 Yes No Yes No DB08068 445.9 1 2 7 6 4 2.9 5 0.0519 mg/mL 2.82 -3.9 14.17 7.43 1 5 1 63.69 Å² 6 118.97 m³·mol^-1 44.9 Å³ 4 1 Yes Yes No Yes DB08523 181.2 2 2 7 3 1 1.5 5 11.5 mg/mL 1.3 -1.2 13.45 0.19 0 3 2 43.7 Å² 5 51.53 m³·mol^-1 20.3 Å³ 1 1 Yes Yes No No DB08059 428.4 0 4 4 8 5 1.1 4 0.121 mg/mL 1.44 -3.6 -3.2 0 5 0 109.11 Å² 4 106.86 m³·mol^-1 42.98 Å³ 5 1 Yes Yes No No DB01857 213.1 4 6 8 8 0 -5.1 5 13.2 mg/mL -3.4 -1.2 1.08 8.6 -2 7 4 147.15 Å² 5 37.69 m³·mol^-1 16.08 Å³ 0 1 Yes No No No DB02679 42.0 1 1 0 2 0 -0.2 0 27.4 mg/mL -0.64 -0.19 10.87 0 2 1 49.81 Å² 0 10.88 m³·mol^-1 3.68 Å³ 0 1 Yes No No No DB01866 216.2 2 5 5 5 1 0.4 3 2.41 mg/mL 0.91 -2 -1.3 -2 5 2 91.67 Å² 3 47.35 m³·mol^-1 18.73 Å³ 1 1 Yes Yes No No DB06911 351.9 2 2 8 5 2 2.5 6 0.0718 mg/mL 2.16 -3.7 14.74 8.12 1 3 2 75.43 Å² 6 95.29 m³·mol^-1 37.11 Å³ 2 1 Yes Yes No No DB06929 316.4 2 2 8 6 2 0.8 5 0.191 mg/mL 0.72 -3.2 15.27 11.48 1 4 3 99.28 Å² 6 99.86 m³·mol^-1 35.14 Å³ 2 1 Yes Yes No No DB13825 347.4 0 1 7 5 3 2.3 7 0.237 mg/mL 2.31 -3.2 7.36 1 4 0 48 Å² 7 97.14 m³·mol^-1 38.23 Å³ 3 1 Yes Yes No Yes DB06848 424.6 1 1 4 4 5 4.3 3 0.00184 mg/mL 3.74 -5.4 9.47 1 3 1 55.56 Å² 3 119.9 m³·mol^-1 47.52 Å³ 5 1 Yes Yes No No DB04228 183.2 4 4 5 5 1 -2.4 2 8.09 mg/mL -2.1 -1.4 1.37 7.88 0 5 4 103.78 Å² 2 44.32 m³·mol^-1 17.11 Å³ 1 1 Yes No No No DB08054 304.3 1 4 2 6 4 2.4 2 0.0616 mg/mL 2.59 -3.7 19.7 6.59 0 5 1 82.51 Å² 2 100.77 m³·mol^-1 33.07 Å³ 4 1 Yes Yes No No DB03291 179.2 5 4 5 6 1 -2.8 1 537.0 mg/mL -3 0.48 11.32 8.18 1 6 5 116.17 Å² 1 37.58 m³·mol^-1 16.71 Å³ 1 1 Yes No No No DB15554 354.4 6 6 13 9 2 -1.6 7 2.2 mg/mL -0.9 -2.2 10.36 1.83 0 7 6 151.84 Å² 7 86.47 m³·mol^-1 35.6 Å³ 2 1 No No No No DB15679 162.1 1 3 5 5 0 -0.2 4 10.4 mg/mL -0.4 -1.2 13.58 -3.4 0 3 1 72.83 Å² 4 26 m³·mol^-1 13.6 Å³ 0 1 Yes No No No DB02704 648.8 6 6 19 8 6 5.1 13 0.00621 mg/mL 4.69 -5 12.5 -0.75 0 6 6 139.12 Å² 13 183.75 m³·mol^-1 71.98 Å³ 6 0 No No No Yes DB08134 284.7 2 4 3 6 2 1.1 3 0.12 mg/mL 1 -3.4 10.74 0.096 0 5 2 97.97 Å² 3 68.57 m³·mol^-1 26.28 Å³ 2 1 Yes Yes No No DB02786 192.1 4 5 5 5 1 -1.7 1 109.0 mg/mL -1.8 -0.24 3.39 -3.3 -1 5 4 97.99 Å² 1 39.32 m³·mol^-1 15.87 Å³ 1 1 Yes No No No DB08267 305.3 1 3 3 6 4 3.6 3 0.0325 mg/mL 2.32 -4 11.09 4.19 0 4 3 96.16 Å² 3 89.44 m³·mol^-1 32.31 Å³ 4 1 Yes Yes No No DB02784 487.3 6 7 18 11 1 -0.6 11 0.0545 mg/mL -1.3 -4 2.79 -2.4 -1 7 6 173.93 Å² 12 109.47 m³·mol^-1 44.1 Å³ 1 0 No No No No DB01713 536.3 7 11 15 18 3 -4.3 8 13.6 mg/mL -4.4 -1.6 1.73 -3.5 -2 13 8 271.31 Å² 8 100.49 m³·mol^-1 42.12 Å³ 3 0 No No No Yes DB01468 277.4 0 0 5 1 2 4.4 5 0.0676 mg/mL 4.56 -3.6 8.94 1 1 0 3.24 Å² 5 91.42 m³·mol^-1 30.92 Å³ 2 1 Yes Yes Yes No DB06888 403.4 0 3 0 8 6 4.7 0 0.335 mg/mL 2.14 -3.1 8.26 7.01 1 6 2 86.27 Å² 0 116.32 m³·mol^-1 42.01 Å³ 6 1 Yes Yes No No DB02442 200.1 2 4 4 5 0 -4.2 3 215.0 mg/mL -4.8 0.03 1.15 7.54 0 6 3 97.46 Å² 3 36.03 m³·mol^-1 12.78 Å³ 0 1 Yes No No No DB07549 448.4 1 3 8 8 3 3.3 8 0.00123 mg/mL 1.26 -5.6 11.75 3.27 0 4 4 102.44 Å² 8 122.42 m³·mol^-1 42.8 Å³ 3 1 Yes Yes No Yes DB02890 340.2 5 8 9 12 2 -1.7 4 -2.4 1.23 -3.7 -3 9 6 186.09 Å² 4 74.72 m³·mol^-1 27.27 Å³ 2 1 No No No No DB03331 570.6 4 6 12 12 6 3.1 9 0.0182 mg/mL 2.18 -4.5 13.3 3.72 0 10 4 152.88 Å² 9 154.45 m³·mol^-1 60.07 Å³ 6 1 No No No Yes DB02735 201.2 4 6 7 8 0 -4.9 4 24.0 mg/mL -3 -0.92 -2.2 8.03 -1 7 4 147.15 Å² 4 33.06 m³·mol^-1 15.14 Å³ 0 1 Yes No No No DB07741 444.5 2 1 5 5 5 2.1 5 0.046 mg/mL 2.4 -4 9.83 2 4 2 75.59 Å² 5 114.99 m³·mol^-1 44.61 Å³ 5 1 Yes Yes No No DB03499 134.1 3 5 6 5 0 -1.3 3 218.0 mg/mL -1.1 0.21 3.2 -3.9 -2 5 3 94.83 Å² 3 24.88 m³·mol^-1 10.93 Å³ 0 1 Yes No No No DB03850 857.0 3 9 18 17 4 3.3 14 0.0213 mg/mL 4.25 -4.6 13.97 4.42 0 13 3 230.15 Å² 15 244.04 m³·mol^-1 93.3 Å³ 4 0 No No No Yes DB13958 330.5 0 2 2 3 4 3.6 2 0.00582 mg/mL 3.79 -4.8 18.34 -4.7 0 2 0 43.37 Å² 2 93.65 m³·mol^-1 38.59 Å³ 4 1 Yes Yes No No DB08783 404.3 2 4 11 7 1 2.4 9 0.0356 mg/mL 1.25 -4.1 12.59 -7.2 0 4 2 101.93 Å² 9 96.3 m³·mol^-1 36.33 Å³ 1 1 Yes Yes No No DB07140 358.4 2 2 4 5 3 4.1 5 0.00385 mg/mL 4.14 -5 17.61 7.29 1 5 2 87.05 Å² 5 108.49 m³·mol^-1 40.69 Å³ 3 1 Yes Yes No No DB13771 188.1 1 7 3 7 0 1.7 5 1.48 mg/mL -1.3 -2.4 3.05 -4.2 -3 7 0 143.45 Å² 5 78.69 m³·mol^-1 13.97 Å³ 0 1 Yes No No No DB04779 275.3 1 3 7 5 1 2.2 6 0.0452 mg/mL 1.05 -3.8 -3.4 0.2 -1 4 1 75.96 Å² 6 67.04 m³·mol^-1 26.8 Å³ 1 1 Yes Yes No No DB03176 355.2 2 3 7 4 2 4.9 5 0.00319 mg/mL 5.26 -5 3.27 -3.7 -1 3 2 66.76 Å² 5 89.39 m³·mol^-1 34.26 Å³ 2 1 No Yes No No DB02745 244.2 3 5 5 8 2 -0.0 2 135.0 mg/mL -2.4 -0.26 9.7 -3 0 6 4 119.33 Å² 2 52.57 m³·mol^-1 21.78 Å³ 2 1 Yes No No No DB13852 211.7 1 0 6 1 1 3.1 6 0.0176 mg/mL 2.96 -4.1 9.83 1 1 1 12.03 Å² 6 62.69 m³·mol^-1 24.64 Å³ 1 1 Yes Yes Yes No DB04263 496.6 10 6 12 14 3 -5.7 6 58.3 mg/mL -5.3 -0.93 12.42 9.6 4 14 10 248.39 Å² 6 114 m³·mol^-1 50.29 Å³ 3 0 No No No Yes DB02670 164.2 4 4 5 5 1 -2.1 1 1020.0 mg/mL -2.2 0.79 11.33 -2.9 0 5 4 90.15 Å² 1 34.83 m³·mol^-1 15.56 Å³ 1 1 Yes No No No DB07188 355.3 1 2 4 4 3 3.3 3 0.0178 mg/mL 3.46 -4.3 13.36 -0.59 0 2 1 49.41 Å² 3 92.14 m³·mol^-1 36.84 Å³ 3 1 Yes Yes No No DB15582 1101.3 4 14 9 24 6 2.7 7 0.0119 mg/mL 0.91 -5 10.66 0.58 0 14 4 301.8 Å² 7 278.47 m³·mol^-1 111.31 Å³ 6 0 No No No Yes DB02111 129.1 1 3 2 5 1 1.6 1 43.9 mg/mL 0.94 -0.47 3.82 -3 -2 4 2 83.56 Å² 1 27.05 m³·mol^-1 9.82 Å³ 1 1 Yes No No No DB14648 460.6 0 3 9 6 3 5.2 9 0.0021 mg/mL 4.9 -5.3 -6.6 0 3 0 78.9 Å² 9 126.83 m³·mol^-1 50.83 Å³ 3 1 Yes No No Yes DB02799 383.4 1 4 7 8 3 0.2 4 0.0984 mg/mL 0.74 -3.6 13.66 4.16 0 5 1 96.02 Å² 6 102.85 m³·mol^-1 40.14 Å³ 3 1 Yes Yes No Yes DB06905 331.4 2 2 10 4 1 1.3 8 0.00813 mg/mL 1.41 -4.6 4.01 10.01 0 4 2 72.55 Å² 9 99.17 m³·mol^-1 38.17 Å³ 1 1 Yes Yes No No DB08295 309.3 2 6 9 8 1 3.1 8 0.0908 mg/mL 1.56 -3.6 4.48 -1.8 -2 6 2 135.28 Å² 9 88.97 m³·mol^-1 30.17 Å³ 1 1 Yes Yes No No DB06999 413.8 1 4 6 6 3 3.3 6 0.00422 mg/mL 2.98 -5 8.87 0.75 0 4 2 91.92 Å² 5 96.83 m³·mol^-1 38.38 Å³ 3 1 Yes Yes No No DB03073 151.2 1 1 2 3 1 0.7 2 4.58 mg/mL 0.67 -1.5 14.16 -0.48 0 2 1 52.32 Å² 2 41.6 m³·mol^-1 15.33 Å³ 1 1 Yes No No No DB04708 623.7 4 4 15 9 6 4.3 13 0.000727 mg/mL 4.03 -5.9 13.94 1.95 0 6 4 139.98 Å² 13 173.74 m³·mol^-1 66.98 Å³ 6 0 No No No Yes DB02355 523.2 7 11 14 17 3 -4.0 8 2.03 mg/mL -4.4 -2.4 1.07 4.99 -3 13 7 262.06 Å² 8 103.81 m³·mol^-1 40.96 Å³ 3 0 No No No Yes DB04754 389.3 4 7 7 13 4 -2.5 4 3.45 mg/mL -3.3 -2 1.67 2.64 -1 12 5 190.75 Å² 4 81.79 m³·mol^-1 33.78 Å³ 4 1 No No No No DB06907 308.1 1 3 3 4 3 4.2 2 0.0287 mg/mL 4.21 -4 3.73 -0.76 -1 3 1 63.33 Å² 2 84.69 m³·mol^-1 28.97 Å³ 3 1 Yes Yes No No DB13611 256.7 0 1 2 2 3 4.0 2 0.0173 mg/mL 3.93 -4.2 6.13 0 1 0 17.82 Å² 2 73.72 m³·mol^-1 27.46 Å³ 3 1 Yes Yes Yes No DB04522 185.1 4 5 7 7 0 -5.1 4 19.9 mg/mL -3.2 -0.97 1.2 9.39 -2 6 4 130.08 Å² 4 32.91 m³·mol^-1 13.97 Å³ 0 1 Yes No No No DB04751 388.9 3 4 8 7 3 4.2 7 0.0557 mg/mL 4.1 -3.8 13.92 4.39 0 6 3 87.89 Å² 7 109.1 m³·mol^-1 42.2 Å³ 3 1 Yes Yes No Yes DB13598 74.1 0 0 2 1 0 0.8 2 39.0 mg/mL 0.84 -0.28 -4.1 0 1 0 9.23 Å² 2 22.51 m³·mol^-1 9.33 Å³ 0 1 Yes No Yes No DB07900 189.2 3 4 8 5 0 -0.4 5 41.9 mg/mL -0.36 -0.65 8.61 -3.8 0 4 3 86.63 Å² 5 45.86 m³·mol^-1 18.93 Å³ 0 1 Yes Yes No No DB07066 345.8 2 2 3 5 4 3.6 2 0.0056 mg/mL 3.14 -4.8 9.29 -2 0 2 3 73.99 Å² 2 88.41 m³·mol^-1 35.1 Å³ 4 1 Yes Yes No No DB13403 379.5 0 0 6 5 4 4.2 6 0.0349 mg/mL 3.92 -4 17.51 8.51 1 4 1 40.73 Å² 6 115.07 m³·mol^-1 44.74 Å³ 4 1 Yes Yes No Yes DB11285 222.2 1 2 6 4 1 2.1 4 0.328 mg/mL 2.41 -2.8 9.87 -4.9 0 3 1 55.76 Å² 5 61.02 m³·mol^-1 23.57 Å³ 1 1 Yes Yes No No DB01957 128.6 1 1 1 1 1 2.1 0 14.6 mg/mL 2.27 -0.94 8.79 -6.3 0 1 1 20.23 Å² 0 32.84 m³·mol^-1 12 Å³ 1 1 Yes No Yes No DB13648 666.9 2 2 8 6 11 3.0 6 0.000244 mg/mL -4.3 -6.5 15.3 1.52 2 4 2 46.94 Å² 6 226.64 m³·mol^-1 75.98 Å³ 11 1 No No No Yes DB08338 363.4 3 4 2 8 5 2.8 2 0.0208 mg/mL 3.14 -4.2 11.67 3.4 0 6 3 96.24 Å² 2 115.59 m³·mol^-1 38.73 Å³ 5 1 Yes Yes No No DB01861 566.3 8 12 17 19 3 -4.3 9 15.0 mg/mL -5 -1.6 1.73 -3.6 -2 14 9 291.54 Å² 9 106.46 m³·mol^-1 45.38 Å³ 3 0 No No No Yes DB01642 194.2 4 4 6 6 1 -2.0 2 862.0 mg/mL -2.3 0.65 12.21 -3 0 6 4 99.38 Å² 2 40.67 m³·mol^-1 18.3 Å³ 1 1 Yes No No No DB07050 320.4 2 6 4 8 2 0.1 4 0.438 mg/mL 0.21 -2.9 6.4 -2.8 -1 6 2 132.11 Å² 3 69.33 m³·mol^-1 27.64 Å³ 2 1 Yes Yes No No DB07678 326.5 2 2 4 2 4 5.3 2 0.00126 mg/mL 5.31 -5.4 9.67 -0.88 0 2 2 40.46 Å² 2 99.87 m³·mol^-1 39.6 Å³ 4 1 No Yes No No DB14136 258.4 1 2 7 4 1 3.7 6 0.194 mg/mL 3.45 -3.1 14.82 -2.9 0 3 1 55.76 Å² 6 68.93 m³·mol^-1 29.72 Å³ 1 1 Yes Yes No No DB04803 547.4 1 2 6 7 8 6.5 5 0.0326 mg/mL 5.08 -4.2 4.32 -3.6 0 2 1 69.11 Å² 5 148.75 m³·mol^-1 61.46 Å³ 8 0 No No No No DB03101 230.1 5 6 8 8 1 -3.0 3 35.2 mg/mL -2.4 -0.82 1.16 -3 -2 7 5 136.68 Å² 3 40.83 m³·mol^-1 18.17 Å³ 1 1 Yes No No No DB03168 759.6 8 13 18 22 6 -5.2 12 1.71 mg/mL -8.8 -2.7 1.85 4.93 -1 16 7 338.16 Å² 12 167.73 m³·mol^-1 68.2 Å³ 6 0 No No No Yes DB02585 150.2 2 1 3 3 1 0.0 1 1.18 mg/mL 0.13 -2.1 14.97 11.47 1 3 3 70.1 Å² 2 54.55 m³·mol^-1 15.95 Å³ 1 1 Yes No No No DB03977 189.3 2 2 7 4 0 -2.2 6 0.233 mg/mL -6.2 -3 2.41 9.53 1 3 2 63.32 Å² 6 63.79 m³·mol^-1 21.97 Å³ 0 1 Yes No No No DB06941 277.4 1 0 4 5 2 1.8 4 0.118 mg/mL 1.74 -3.4 11.82 7.77 1 4 1 57.22 Å² 3 83.02 m³·mol^-1 29.95 Å³ 2 1 Yes Yes No No DB04212 87.1 1 2 2 3 0 -0.2 0 83.5 mg/mL -0.43 -0.23 4.1 3.32 -1 2 1 65.72 Å² 1 42.1 m³·mol^-1 7.73 Å³ 0 1 Yes No No No DB03143 144.3 1 1 8 1 0 3.5 7 0.15 mg/mL 3.03 -3 16.84 -2 0 1 1 20.23 Å² 7 45.14 m³·mol^-1 19.52 Å³ 0 1 Yes No Yes No DB14750 279.4 0 0 3 2 3 3.6 3 0.0319 mg/mL 3.84 -3.9 9.76 1 2 0 12.47 Å² 3 98.24 m³·mol^-1 32.55 Å³ 3 1 Yes Yes Yes No DB08397 302.2 3 5 6 5 2 1.4 3 0.294 mg/mL 1.87 -3 0.49 -2 5 3 94.83 Å² 3 66.49 m³·mol^-1 24.78 Å³ 2 1 Yes Yes No No DB02693 152.2 2 2 2 2 1 -0.5 0 70.5 mg/mL -0.59 -0.33 13.48 -3.3 0 2 2 40.46 Å² 0 37.27 m³·mol^-1 14.13 Å³ 1 1 Yes No No No DB13185 414.6 1 3 6 4 5 5.7 5 0.00377 mg/mL 5.29 -5 9.23 -3.7 0 3 1 63.6 Å² 5 116.85 m³·mol^-1 48.9 Å³ 5 1 No Yes No No DB08379 330.7 0 2 4 4 3 5.2 4 0.00289 mg/mL 3.78 -5.1 10.39 -2.7 0 2 1 50.69 Å² 4 86.42 m³·mol^-1 31.18 Å³ 3 1 Yes Yes No No DB08553 373.5 2 3 4 6 5 2.4 3 0.0387 mg/mL 1.15 -4 8.37 10.13 1 5 2 75.33 Å² 3 120.35 m³·mol^-1 41.93 Å³ 5 1 Yes Yes No No DB08609 430.4 2 4 8 6 2 3.2 7 0.00734 mg/mL 3.58 -4.8 9.45 -5.2 0 4 2 86.71 Å² 6 104.05 m³·mol^-1 40.26 Å³ 2 1 Yes Yes No No DB03175 60.1 1 1 2 1 0 0.4 1 391.0 mg/mL 0.36 0.81 16.85 -2 0 1 1 20.23 Å² 1 17.53 m³·mol^-1 7.23 Å³ 0 1 Yes No Yes No DB08086 379.5 2 4 18 6 1 4.8 16 0.00654 mg/mL 3.48 -4.8 4.26 6.79 -1 4 2 84.22 Å² 16 107.23 m³·mol^-1 45.12 Å³ 1 1 Yes Yes No No DB03146 445.3 6 10 12 14 3 -4.2 6 2.73 mg/mL -4.2 -2.2 0.88 4.68 -4 11 7 218.83 Å² 6 86.33 m³·mol^-1 36.45 Å³ 3 0 No No No Yes DB14495 189.1 1 7 3 7 0 1.7 5 5.03 mg/mL -1.3 -2 3.05 -4.2 -3 7 1 140.62 Å² 10 68.14 m³·mol^-1 14.23 Å³ 0 1 No No No No DB04755 137.1 1 3 5 4 0 -1.2 4 155.0 mg/mL -0.87 0 15.9 -2.4 0 3 0 66.43 Å² 4 38.48 m³·mol^-1 10.7 Å³ 0 1 Yes No No No DB04057 815.6 9 16 24 24 5 -3.2 15 -3.8 1.16 2.94 -4 19 10 381.74 Å² 16 190.06 m³·mol^-1 74.45 Å³ 5 0 No No No Yes DB03602 397.4 5 6 16 9 1 -2.6 12 0.116 mg/mL -2.9 -3.5 1.81 9.31 -1 7 5 158.82 Å² 12 98.43 m³·mol^-1 40.51 Å³ 1 1 Yes No No No DB08619 388.5 1 4 6 5 4 3.3 5 0.00844 mg/mL 3.63 -4.7 4.31 -4.8 -1 4 1 80.67 Å² 5 104.47 m³·mol^-1 43.5 Å³ 4 1 Yes Yes No No DB02817 168.2 1 2 1 2 2 1.0 0 12.4 mg/mL 1.24 -1.1 14.88 -2.9 0 2 1 37.3 Å² 0 46.08 m³·mol^-1 18.62 Å³ 2 1 Yes Yes Yes No DB01791 381.3 1 2 6 5 3 4.1 5 0.0061 mg/mL 4.09 -4.8 8.25 2.4 0 4 1 60.45 Å² 5 98.38 m³·mol^-1 37.23 Å³ 3 1 Yes Yes No No DB02622 209.2 3 5 6 6 1 1.1 2 0.922 mg/mL 1.48 -2.4 2.11 -6.9 -2 5 3 103.7 Å² 3 49.97 m³·mol^-1 18.53 Å³ 1 1 Yes Yes No No DB13418 326.4 2 2 4 3 4 3.1 2 0.00928 mg/mL 3.23 -4.6 10.21 -3.7 0 3 2 49.69 Å² 1 93.72 m³·mol^-1 37.06 Å³ 4 1 Yes Yes No No DB03558 499.5 5 10 17 13 2 -0.8 12 0.353 mg/mL -0.98 -3.2 2.58 -1.5 -3 10 5 207.48 Å² 11 114.23 m³·mol^-1 48.09 Å³ 2 0 Yes No No No DB03473 160.2 2 3 4 5 0 -2.8 4 56.5 mg/mL -3.8 -0.45 2.26 9.31 0 4 3 92.42 Å² 4 38.01 m³·mol^-1 15.86 Å³ 0 1 Yes No No No DB07513 329.8 1 1 5 4 3 2.2 5 0.0037 mg/mL 3.3 -5 8.82 1 3 1 47.56 Å² 5 89.92 m³·mol^-1 34.67 Å³ 3 1 Yes Yes No No DB01804 101.1 2 2 3 3 0 -2.5 2 7.71 mg/mL -2.5 -1.3 2.42 8.95 0 2 1 67.77 Å² 2 47.04 m³·mol^-1 9.57 Å³ 0 1 Yes No No No DB08366 443.5 4 6 9 8 5 2.1 5 0.0144 mg/mL 3.24 -4.5 2.96 -3.4 -1 7 4 133.16 Å² 5 115.72 m³·mol^-1 44.67 Å³ 5 1 Yes Yes No No DB02090 415.5 4 5 16 9 1 0.2 12 4.58 mg/mL 0.056 -2 8.86 0.079 0 6 4 128.2 Å² 12 108.5 m³·mol^-1 44.53 Å³ 1 1 Yes Yes No No DB07922 228.2 1 4 4 6 1 0.2 4 0.905 mg/mL -0.22 -2.4 10.15 0 4 1 92.67 Å² 3 50.86 m³·mol^-1 20.33 Å³ 1 1 Yes Yes No No DB08808 271.8 2 1 7 3 1 2.8 6 0.143 mg/mL 2.99 -3.3 14.09 9.76 1 3 2 41.49 Å² 6 74.86 m³·mol^-1 30.35 Å³ 1 1 Yes Yes No No DB13291 258.7 1 1 3 2 3 3.8 2 0.0188 mg/mL 3.67 -4.1 12.63 -3 0 1 1 33.37 Å² 2 70.68 m³·mol^-1 26.68 Å³ 3 1 Yes Yes Yes No DB13350 246.2 1 5 2 8 2 0.4 2 0.806 mg/mL 0.83 -2.5 16.59 4.06 0 6 1 112.76 Å² 3 65.2 m³·mol^-1 24 Å³ 2 1 Yes Yes No No DB07889 418.5 2 4 9 8 4 3.4 8 0.033 mg/mL 2.27 -4.1 13.8 8.7 1 7 2 87.81 Å² 8 120.71 m³·mol^-1 45.99 Å³ 4 1 Yes Yes No Yes DB01965 467.2 6 10 13 16 2 -3.1 8 8.34 mg/mL -3.2 -1.8 0.58 -3.2 -4 11 7 241.49 Å² 8 85.62 m³·mol^-1 35.07 Å³ 2 0 No No No No DB08541 286.3 2 4 4 5 3 2.1 2 0.13 mg/mL 1.94 -3.3 3.73 -4.4 -1 5 2 83.83 Å² 2 77.35 m³·mol^-1 29.21 Å³ 3 1 Yes Yes No No DB03063 805.9 2 5 21 13 7 5.2 18 0.000988 mg/mL 5.09 -5.9 13.98 -0.74 0 10 2 153.17 Å² 18 219.47 m³·mol^-1 87.18 Å³ 7 0 No No No Yes DB06869 479.0 3 3 12 8 3 2.8 9 0.0218 mg/mL 1.75 -4.3 14.01 8.19 1 5 3 113.76 Å² 9 126.63 m³·mol^-1 51 Å³ 3 1 Yes Yes No Yes DB13511 373.9 2 1 6 5 3 3.2 5 0.0198 mg/mL 2.42 -4.3 14.61 8.52 1 4 2 67.59 Å² 5 106.07 m³·mol^-1 39.81 Å³ 3 1 Yes Yes No No DB02593 322.3 3 5 5 8 3 0.7 2 1.27 mg/mL 1.56 -2.4 2.25 -4 -2 8 3 122.52 Å² 2 77.56 m³·mol^-1 30.56 Å³ 3 1 Yes Yes No No DB02486 154.3 2 2 7 2 0 -0.4 5 36.5 mg/mL -0.54 -0.63 15.14 -2.6 0 2 2 40.46 Å² 5 39.9 m³·mol^-1 15.96 Å³ 0 1 Yes No No No DB03565 489.5 3 4 25 9 0 0.6 23 0.806 mg/mL 2.34 -2.8 0.75 10 -1 6 3 137.54 Å² 23 122.05 m³·mol^-1 54.04 Å³ 0 1 Yes No No No DB04341 523.3 5 6 16 9 1 -1.9 12 0.03 mg/mL -2 -4.2 1.81 9.31 -1 7 5 158.82 Å² 12 111.79 m³·mol^-1 46.1 Å³ 1 0 No No No No DB01797 204.2 5 5 6 8 1 -5.0 3 12.0 mg/mL -7.5 -1.3 2.24 7.25 0 6 5 135.89 Å² 3 53.66 m³·mol^-1 17.49 Å³ 1 1 Yes No No No DB13814 481.5 2 4 7 9 5 2.0 6 0.0433 mg/mL 2.09 -4 11.52 7.23 1 5 2 128.03 Å² 6 121.7 m³·mol^-1 48.6 Å³ 5 1 Yes No No Yes DB13202 298.4 0 2 5 5 2 1.9 4 4.12 mg/mL 2.28 -1.9 5.38 0 3 0 49.85 Å² 5 90.25 m³·mol^-1 32.53 Å³ 2 1 Yes Yes No No DB08960 202.4 0 0 7 2 0 1.7 7 2.24e-05 mg/mL -6.6 -7.1 2 0 0 0 Å² 7 88.55 m³·mol^-1 27.43 Å³ 0 1 Yes No Yes No DB02413 165.2 2 3 5 4 0 -2.5 5 38.3 mg/mL -3.4 -0.63 2.26 9.14 0 4 3 83.55 Å² 5 39.37 m³·mol^-1 16.72 Å³ 0 1 Yes No No No DB08534 319.3 1 3 4 5 4 2.8 4 0.0177 mg/mL 2.9 -4.3 5.02 0 4 1 55.11 Å² 4 100.66 m³·mol^-1 33.15 Å³ 4 1 Yes Yes No No DB03082 411.5 4 3 7 8 4 1.9 5 0.0116 mg/mL 1.79 -4.6 11.79 11.12 2 7 5 142.8 Å² 6 133.28 m³·mol^-1 44.05 Å³ 4 1 Yes No No Yes DB03194 178.2 3 3 4 5 1 -1.5 1 812.0 mg/mL -1.2 0.66 12.23 -3.6 0 5 3 79.15 Å² 1 39.13 m³·mol^-1 17.34 Å³ 1 1 Yes No No No DB06960 341.5 3 3 19 4 0 5.5 16 0.00296 mg/mL 4.39 -5.1 13.59 -0.68 0 3 3 69.56 Å² 16 101.34 m³·mol^-1 43.32 Å³ 0 1 Yes Yes No No DB04081 310.4 2 4 2 6 2 0.0 2 1.08 mg/mL -0.51 -2.5 8.18 7.13 1 5 2 106.33 Å² 2 67.71 m³·mol^-1 29.54 Å³ 2 1 Yes No No No DB02700 163.2 4 3 4 5 1 -1.8 1 849.0 mg/mL -2.3 0.72 11.84 8.74 1 5 4 95.94 Å² 1 36.48 m³·mol^-1 15.94 Å³ 1 1 Yes No No No DB06913 357.3 2 2 5 4 1 3.5 7 0.0304 mg/mL 2.51 -4.1 8.55 1.58 0 3 3 78.91 Å² 6 73.33 m³·mol^-1 27.24 Å³ 1 1 Yes Yes No No DB02973 393.2 1 3 3 7 3 3.3 2 0.024 mg/mL 1.54 -4.2 10.03 -1 0 6 1 114.31 Å² 3 92.91 m³·mol^-1 34.31 Å³ 3 1 Yes Yes No No DB07208 310.4 2 4 16 4 0 3.2 14 0.0273 mg/mL 4.01 -4.1 4.49 -1.6 -1 4 2 74.6 Å² 14 90.68 m³·mol^-1 36.44 Å³ 0 1 Yes Yes No No DB11561 194.2 1 1 0 2 3 2.8 0 0.0755 mg/mL 2.68 -3.4 9.29 1 2 1 38.91 Å² 0 60.76 m³·mol^-1 21.31 Å³ 3 1 Yes Yes Yes No DB04602 374.3 4 7 8 12 3 -5.2 5 2.83 mg/mL -2.6 -2.1 1.26 9.19 -1 10 4 169.08 Å² 5 85.45 m³·mol^-1 34.29 Å³ 3 1 Yes No No No DB02664 101.9 2 2 5 2 0 0.9 3 126.0 mg/mL 1.17 0.09 0 2 2 40.46 Å² 3 24.71 m³·mol^-1 12.21 Å³ 0 1 Yes No No No DB03293 182.1 0 3 0 7 2 2.1 0 3.6 mg/mL -1.3 -1.7 7.63 -6.2 0 3 3 90.54 Å² 0 50.53 m³·mol^-1 15.67 Å³ 2 1 Yes No No No DB02961 164.2 4 5 8 5 0 -2.3 4 258.0 mg/mL -2.5 0.2 11.84 -3 0 5 4 97.99 Å² 4 35.8 m³·mol^-1 15.24 Å³ 0 1 Yes No No No DB07854 239.3 1 3 3 5 3 1.1 3 0.0299 mg/mL 0.99 -3.9 10.3 9.44 1 4 2 66.49 Å² 3 69.6 m³·mol^-1 25.99 Å³ 3 1 Yes Yes No No DB07123 293.4 0 1 4 2 3 4.4 3 0.00314 mg/mL 4.5 -5 -0.024 0 1 0 20.31 Å² 3 91.36 m³·mol^-1 34.71 Å³ 3 1 Yes Yes Yes No DB07096 212.2 2 2 0 4 3 1.2 0 0.397 mg/mL 0.85 -2.7 9.01 2.64 0 3 2 72.19 Å² 0 60.47 m³·mol^-1 20.78 Å³ 3 1 Yes Yes No No DB03195 324.2 2 5 6 9 2 0.6 4 6.05 mg/mL -0.35 -1.7 1.22 -4.2 -2 6 3 125.4 Å² 4 64.59 m³·mol^-1 26.74 Å³ 2 1 Yes Yes No No DB07670 327.4 0 3 4 5 3 3.3 4 0.187 mg/mL 3.37 -3.2 2.06 0 3 0 55.2 Å² 3 90.44 m³·mol^-1 34.16 Å³ 3 1 Yes Yes No No DB02285 562.7 2 6 10 8 5 4.6 7 0.0217 mg/mL 6.78 -4.4 3.68 4.96 -2 6 4 131.96 Å² 8 163.81 m³·mol^-1 65.97 Å³ 5 0 No No No Yes DB02921 252.3 2 4 4 6 3 1.7 2 38.7 mg/mL -1.6 -0.81 10.3 -2.6 0 4 3 89.87 Å² 2 62.19 m³·mol^-1 25.29 Å³ 3 1 Yes No No No DB02295 542.7 4 5 15 12 3 1.4 11 0.086 mg/mL 1.71 -3.8 10.12 9.23 1 6 4 142.39 Å² 11 151.78 m³·mol^-1 60.42 Å³ 3 0 No No No Yes DB01539 192.3 0 1 1 2 2 2.5 2 0.522 mg/mL 2.6 -2.6 6.98 0 2 0 27.03 Å² 1 58.25 m³·mol^-1 22.81 Å³ 2 1 Yes Yes Yes No DB08427 226.2 3 6 7 6 1 -0.5 3 36.0 mg/mL 0.061 -0.8 2.86 -2.1 -2 6 3 111.9 Å² 4 53.55 m³·mol^-1 19.73 Å³ 1 1 Yes Yes No No DB02038 333.2 5 6 9 10 2 -4.7 6 2.21 mg/mL -3.4 -2.2 1.74 7.99 -2 8 5 150.24 Å² 6 73.34 m³·mol^-1 29.33 Å³ 2 1 Yes No No No DB03302 271.9 0 1 0 2 2 3.8 0 0.00502 mg/mL 3.94 -4.7 14.27 -7 0 1 0 26.3 Å² 0 55.86 m³·mol^-1 21.65 Å³ 2 1 Yes No Yes No DB13223 390.4 2 5 4 5 4 2.7 1 0.0302 mg/mL 2.74 -4.1 3.73 -0.23 -1 5 2 91.67 Å² 2 101.56 m³·mol^-1 40.21 Å³ 4 1 Yes Yes No No DB07853 381.4 1 4 5 7 5 3.4 6 0.0193 mg/mL 4.8 -4.3 9.59 3.43 0 6 2 102.64 Å² 5 116.81 m³·mol^-1 41.81 Å³ 5 1 Yes Yes No No DB04718 755.9 14 7 22 21 5 -8.3 15 27.7 mg/mL -7.9 -1.4 13.09 10.37 7 21 14 360.38 Å² 15 176.59 m³·mol^-1 78.31 Å³ 5 0 No No No Yes DB08569 437.3 1 2 6 5 4 4.2 6 0.00218 mg/mL 3.74 -5.3 14.17 9.28 1 4 2 76.82 Å² 6 114.72 m³·mol^-1 44.09 Å³ 4 1 Yes Yes No Yes DB02070 208.2 3 3 5 5 1 -2.1 4 1.67 mg/mL -1.9 -2.1 1.19 8.96 0 5 3 106.41 Å² 4 55.05 m³·mol^-1 20.59 Å³ 1 1 Yes No No No DB03679 220.2 3 3 5 5 2 -1.3 3 4.5 mg/mL -1.3 -1.7 2.2 8.64 0 4 4 99.34 Å² 3 57.44 m³·mol^-1 22.11 Å³ 2 1 Yes No No No DB04465 342.3 8 8 12 11 2 -4.7 4 586.0 mg/mL -4.7 0.23 11.25 -3 0 11 8 189.53 Å² 4 68.34 m³·mol^-1 31.32 Å³ 2 0 No No No No DB07748 365.2 3 5 9 8 1 0.2 8 3.45 mg/mL 1.42 -2 1.5 -5.3 -2 6 3 122.16 Å² 7 63.35 m³·mol^-1 27.83 Å³ 1 1 Yes Yes No No DB08326 250.3 1 3 2 4 3 2.4 1 0.0913 mg/mL 1.68 -3.4 9.22 1 0 4 1 62.55 Å² 1 61.92 m³·mol^-1 24.28 Å³ 3 1 Yes Yes No No DB04291 167.2 2 3 2 4 1 -1.1 2 7.44 mg/mL -1.8 -1.4 1.74 8.75 0 4 3 83.55 Å² 2 42.34 m³·mol^-1 16.18 Å³ 1 1 Yes No No No DB15596 327.5 0 0 5 3 3 3.8 5 0.0601 mg/mL 3.95 -3.7 8.65 1 3 0 9.72 Å² 5 101.78 m³·mol^-1 37 Å³ 3 1 Yes Yes Yes No DB13668 188.3 1 1 0 2 3 2.0 0 1.58 mg/mL 2.13 -2.1 9.72 1 2 1 38.91 Å² 0 58.12 m³·mol^-1 22.29 Å³ 3 1 Yes Yes Yes No DB08686 312.4 1 2 4 3 3 3.7 3 0.0194 mg/mL 4.89 -4.2 7.59 -6 0 2 1 46.53 Å² 3 92.82 m³·mol^-1 35.2 Å³ 3 1 Yes Yes No No DB03771 412.3 0 0 8 3 3 5.6 8 0.00559 mg/mL 5.67 -4.9 8.56 1 2 0 25.61 Å² 8 111.62 m³·mol^-1 42.63 Å³ 3 1 No No Yes Yes DB03405 594.7 3 5 19 11 3 4.6 15 0.0045 mg/mL 4.28 -5.1 12.3 -3.4 0 5 3 143.14 Å² 15 158.89 m³·mol^-1 64.46 Å³ 3 0 No No No Yes DB08493 441.6 3 4 8 7 3 3.2 6 0.0113 mg/mL 3.47 -4.6 4.44 -0.75 -1 4 3 100.43 Å² 6 123.22 m³·mol^-1 48.72 Å³ 3 1 Yes Yes No Yes DB04667 354.3 2 6 6 9 3 -1.8 6 0.797 mg/mL -2.2 -2.7 3.56 7.93 0 7 3 149.95 Å² 6 105.94 m³·mol^-1 34.81 Å³ 3 1 Yes No No Yes DB14633 460.5 3 7 10 8 4 1.2 7 0.0483 mg/mL 1.54 -4 3.66 -2.9 -1 7 3 138.2 Å² 7 118.54 m³·mol^-1 47.52 Å³ 4 1 Yes Yes No Yes DB13805 262.3 2 3 2 5 3 1.7 2 0.182 mg/mL 1.58 -3.2 7.14 0 3 2 75.27 Å² 2 68.95 m³·mol^-1 26.76 Å³ 3 1 Yes Yes No No DB07903 304.4 2 4 6 6 2 2.5 4 0.0192 mg/mL 2.61 -4.2 8.25 0.2 0 4 2 83.98 Å² 4 82.31 m³·mol^-1 31.42 Å³ 2 1 Yes Yes No No DB08058 380.4 1 3 4 6 4 3.5 3 0.0585 mg/mL 1.63 -3.8 11.06 8.62 1 4 2 73.8 Å² 3 105.43 m³·mol^-1 37.69 Å³ 4 1 Yes Yes No No DB13622 479.6 1 1 8 1 4 8.6 7 0.000337 mg/mL 6.31 -6.2 18.19 -1.4 0 2 1 20.23 Å² 7 138.28 m³·mol^-1 54.58 Å³ 4 1 No No Yes Yes DB14067 481.6 1 3 10 6 5 4.1 8 0.0199 mg/mL 3.95 -4.4 14.08 6.73 1 5 1 65.9 Å² 8 140.14 m³·mol^-1 52.77 Å³ 5 1 Yes No No Yes DB13442 159.2 1 2 2 3 1 0.1 1 10.2 mg/mL -0.43 -1.2 12.53 -1.8 0 2 1 46.17 Å² 1 39.2 m³·mol^-1 15.59 Å³ 1 1 Yes No No No DB03468 212.3 2 2 1 4 2 -0.1 1 2.08 mg/mL 0.0042 -2 10.37 8.62 1 3 2 72.19 Å² 1 54.77 m³·mol^-1 21.46 Å³ 2 1 Yes Yes No No DB09199 381.4 1 2 5 4 4 4.8 5 0.00124 mg/mL 4.65 -5.5 6.61 -4.9 -1 3 1 55.4 Å² 5 102.39 m³·mol^-1 38.93 Å³ 4 1 Yes Yes No No DB03159 327.4 2 1 4 4 4 3.9 2 0.000198 mg/mL 3.49 -6.3 9.36 11.22 1 2 3 90.46 Å² 3 122.3 m³·mol^-1 37.2 Å³ 4 1 Yes Yes No No DB04270 403.5 1 2 10 5 4 5.0 9 0.00185 mg/mL 5.17 -5.3 3.73 -4.1 -1 4 1 60.69 Å² 9 115.82 m³·mol^-1 44.44 Å³ 4 1 No Yes No Yes DB07280 400.5 1 3 4 7 4 2.6 5 0.0176 mg/mL 3.34 -4.4 4.56 0 7 1 80.4 Å² 5 116.43 m³·mol^-1 44.37 Å³ 4 1 Yes Yes No No DB13542 354.5 1 2 7 4 3 3.6 6 0.000297 mg/mL -0.53 -6.1 11.05 -4.5 1 2 1 46.53 Å² 6 114 m³·mol^-1 39.5 Å³ 3 1 Yes No No Yes DB06961 457.9 3 4 9 8 4 3.0 6 0.113 mg/mL 2.5 -3.6 7.44 6.86 1 6 3 108.06 Å² 6 122.39 m³·mol^-1 47.19 Å³ 4 1 Yes Yes No Yes DB03210 165.2 2 2 4 3 1 1.0 3 2.04 mg/mL 0.44 -1.9 3.61 5.5 -1 3 2 63.32 Å² 3 46.67 m³·mol^-1 17.46 Å³ 1 1 Yes Yes No No DB03794 143.1 1 2 0 3 0 -1.3 2 17.6 mg/mL -1.7 -0.91 1.02 4.73 -1 3 2 63.32 Å² 2 21.2 m³·mol^-1 8.77 Å³ 0 1 Yes No No No DB08097 399.4 1 3 5 6 4 4.7 5 0.00666 mg/mL 5.43 -4.8 15.13 1.42 0 4 1 64.86 Å² 5 100.44 m³·mol^-1 38.11 Å³ 4 1 No Yes No No DB08526 408.5 3 3 16 7 1 3.5 13 0.0393 mg/mL 3.25 -4 13.38 -2.8 0 4 3 96.89 Å² 13 111.67 m³·mol^-1 46.27 Å³ 1 1 Yes Yes No No DB04627 226.2 2 4 3 7 3 0.0 1 56.2 mg/mL -1.3 -0.6 12.98 -3 0 7 2 91.59 Å² 1 49.78 m³·mol^-1 20.47 Å³ 3 1 Yes No No No DB03819 153.1 3 3 4 4 1 0.9 1 8.03 mg/mL 1.17 -1.3 8.01 -5.3 0 3 3 69.56 Å² 1 38.88 m³·mol^-1 14.17 Å³ 1 1 Yes No No No DB08342 359.6 2 3 19 4 0 4.3 18 0.000385 mg/mL 3.53 -6 2.05 8.28 0 4 2 80.39 Å² 18 102.13 m³·mol^-1 45.2 Å³ 0 1 Yes Yes No No DB06998 499.2 2 4 8 6 2 3.8 6 0.00671 mg/mL 3.97 -4.9 2.3 -4.9 -1 5 2 87.07 Å² 6 102.06 m³·mol^-1 40.06 Å³ 2 1 Yes No No No DB01477 314.4 1 1 2 4 5 1.8 1 0.000959 mg/mL -2.8 -5.6 13.78 -3.3 1 3 1 38.69 Å² 1 100.52 m³·mol^-1 34.03 Å³ 5 1 Yes No Yes No DB07357 263.3 4 3 10 6 1 0.0 7 36.1 mg/mL -0.18 -0.86 12.67 8.81 1 6 4 105.17 Å² 7 65.41 m³·mol^-1 29.37 Å³ 1 1 Yes Yes No No DB08745 475.0 0 4 6 7 4 2.9 6 0.051 mg/mL 1.96 -4 17.05 8.72 1 5 0 73.82 Å² 5 126.93 m³·mol^-1 49.47 Å³ 4 1 Yes Yes No No DB02500 214.2 2 4 6 6 1 1.1 4 8.62 mg/mL -1.8 -1.4 10 -2.6 0 4 4 98.66 Å² 4 53.5 m³·mol^-1 20.89 Å³ 1 1 Yes No No No DB03339 234.0 1 1 2 1 1 1.6 1 0.329 mg/mL 2.13 -2.8 14.93 -2.8 0 1 1 20.23 Å² 1 46.24 m³·mol^-1 17.33 Å³ 1 1 Yes No Yes No DB03441 290.1 1 2 5 2 1 2.8 4 0.0576 mg/mL 3.29 -3.7 3.76 -1 2 1 37.3 Å² 4 59.6 m³·mol^-1 22.41 Å³ 1 1 Yes Yes Yes No DB08221 449.4 2 4 6 6 4 4.7 6 0.00188 mg/mL 5.38 -5.4 12.52 4.67 0 5 2 79.8 Å² 6 120.68 m³·mol^-1 43.95 Å³ 4 1 No Yes No Yes DB01733 170.1 3 5 6 6 0 -1.5 3 21.0 mg/mL -0.6 -0.91 1.13 -3 5 3 104.06 Å² 3 29.71 m³·mol^-1 12.49 Å³ 0 1 Yes No No No DB13670 216.3 1 1 3 3 2 1.4 1 0.659 mg/mL 1.28 -2.5 9.39 10.9 1 3 1 35.83 Å² 2 66.9 m³·mol^-1 24.63 Å³ 2 1 Yes Yes Yes No DB06843 315.2 3 6 5 10 3 -1.5 3 2.35 mg/mL -2.8 -2.1 1.16 4.97 -2 8 3 145.61 Å² 3 71.01 m³·mol^-1 28.02 Å³ 3 1 Yes No No No DB03049 200.1 2 2 4 3 0 -2.7 3 57.5 mg/mL -3.7 -0.54 1.17 9.05 0 3 2 63.32 Å² 3 41.35 m³·mol^-1 14 Å³ 0 1 Yes No No No DB08037 459.5 1 2 7 5 4 2.8 4 0.0802 mg/mL 2.93 -3.8 14.61 6.98 0 3 1 47.02 Å² 4 121.21 m³·mol^-1 46.29 Å³ 4 1 Yes Yes No No DB13341 204.2 1 1 3 4 2 1.6 2 1.23 mg/mL 1.43 -2.2 15.33 -0.79 0 4 1 50.69 Å² 2 55.23 m³·mol^-1 21.45 Å³ 2 1 Yes Yes No No DB14653 509.0 1 4 9 5 4 5.0 8 0.00103 mg/mL 4.95 -5.7 13.83 -3.3 0 4 1 80.67 Å² 8 133.32 m³·mol^-1 53.59 Å³ 4 1 No No No Yes DB09179 380.5 0 1 9 4 3 3.9 8 0.018 mg/mL 3.69 -4.3 8.85 1 3 0 32.78 Å² 8 114.42 m³·mol^-1 44.38 Å³ 3 1 Yes Yes Yes Yes DB00856 202.6 2 2 6 3 1 1.2 4 10.4 mg/mL 1.1 -1.3 13.62 -3 0 3 2 49.69 Å² 4 49.58 m³·mol^-1 20.1 Å³ 1 1 Yes Yes No No DB14079 162.2 2 2 8 3 0 0.2 6 112.0 mg/mL -0.3 -0.16 15.29 -2.5 0 3 2 49.69 Å² 6 44.17 m³·mol^-1 19.07 Å³ 0 1 Yes Yes No No DB09021 249.4 1 0 2 1 4 3.6 2 0.000844 mg/mL 3.64 -5.5 10.04 1 1 1 12.03 Å² 2 89.95 m³·mol^-1 29.31 Å³ 4 1 Yes Yes Yes No DB01966 748.1 2 4 44 9 0 12.4 43 5.43e-05 mg/mL 12.23 -7.1 1.87 10 0 5 2 134.38 Å² 43 209.41 m³·mol^-1 94.7 Å³ 0 0 No No No No DB13762 359.4 0 3 6 6 3 2.0 8 0.336 mg/mL 2.09 -3 9.35 4.24 0 5 1 77.1 Å² 8 98.07 m³·mol^-1 39.48 Å³ 3 1 Yes Yes No Yes DB13827 201.3 2 0 2 3 3 1.4 2 0.563 mg/mL 2.28 -2.6 9.93 1 3 2 36.42 Å² 1 62.36 m³·mol^-1 23.08 Å³ 3 1 Yes Yes Yes No DB01948 487.4 1 1 3 3 5 6.0 3 0.000122 mg/mL 6.28 -6.6 19.58 10.04 1 2 1 32.34 Å² 3 127.68 m³·mol^-1 48.3 Å³ 5 1 No No Yes No DB07639 433.5 3 1 9 6 4 3.1 9 0.000764 mg/mL 3.31 -5.8 10.31 2 5 3 99.6 Å² 9 125.52 m³·mol^-1 49.43 Å³ 4 1 Yes Yes No Yes DB11349 368.6 0 1 21 2 0 10.7 21 1.51e-05 mg/mL 9.6 -7.4 -7.1 0 1 0 26.3 Å² 21 114.1 m³·mol^-1 50.61 Å³ 0 0 No No No No DB08191 314.3 1 3 4 4 4 4.0 3 0.00225 mg/mL 3.68 -5.2 4.25 3.63 -1 3 2 65.98 Å² 3 92.47 m³·mol^-1 33.97 Å³ 4 1 Yes Yes No No DB13803 354.8 3 4 5 6 2 2.8 3 0.0246 mg/mL 3 -4.2 6.17 -3.7 -1 4 3 109.49 Å² 3 90.62 m³·mol^-1 34.43 Å³ 2 1 Yes Yes No No DB07296 348.8 1 2 3 3 4 5.2 2 0.000348 mg/mL 4.95 -6 6.76 -6.4 -1 2 1 46.53 Å² 2 99.38 m³·mol^-1 36.97 Å³ 4 1 Yes Yes No No DB04367 245.2 3 2 0 7 3 -1.1 0 0.5 mg/mL -1.7 -2.7 14.49 5.67 0 5 4 112.37 Å² 0 64.87 m³·mol^-1 23.86 Å³ 3 1 Yes No No No DB08780 205.2 0 3 1 6 3 0.1 1 3.57 mg/mL 0.19 -1.8 9.84 4.94 0 5 1 66.93 Å² 1 55.4 m³·mol^-1 20.33 Å³ 3 1 Yes Yes No No DB07216 473.0 1 3 3 6 5 2.9 2 0.0472 mg/mL 1.82 -4 9.23 1 5 1 65.54 Å² 2 129.91 m³·mol^-1 50.16 Å³ 5 1 Yes Yes No No DB06949 464.1 3 3 6 5 3 4.7 3 0.00463 mg/mL 4.88 -5 6.44 0.33 -1 4 3 81.92 Å² 3 103.89 m³·mol^-1 39.33 Å³ 3 1 Yes Yes No No DB04316 224.2 4 4 8 6 1 0.4 4 1.32 mg/mL 0.9 -2.2 4.03 3.06 -1 6 4 102.15 Å² 4 66.14 m³·mol^-1 21.28 Å³ 1 1 Yes Yes No No DB09217 336.4 0 3 5 5 3 2.1 5 0.0105 mg/mL 1.96 -4.5 19.69 -5 0 4 0 69.67 Å² 5 87.35 m³·mol^-1 35.11 Å³ 3 1 Yes Yes No No DB01692 154.3 2 2 7 2 0 -0.4 3 5.14 mg/mL -0.28 -1.5 9.62 -3.3 0 2 4 40.46 Å² 3 38.84 m³·mol^-1 15.51 Å³ 0 1 Yes No No No DB08116 490.5 5 8 13 11 3 2.6 11 1.71 mg/mL 2.08 -2.5 -0.37 -4.9 -2 9 5 174.87 Å² 11 121.93 m³·mol^-1 46.6 Å³ 3 1 Yes No No Yes DB07300 365.4 1 3 6 8 4 1.9 6 0.0562 mg/mL 0.98 -3.8 6.77 0 7 1 97.31 Å² 6 111.52 m³·mol^-1 39.09 Å³ 4 1 Yes Yes No Yes DB07251 417.8 2 3 8 9 3 4.2 8 0.026 mg/mL 4.07 -4.2 12.28 3.3 0 9 2 99.65 Å² 8 110.04 m³·mol^-1 42.3 Å³ 3 1 Yes Yes No Yes DB02811 138.1 0 1 4 3 0 0.1 4 63.8 mg/mL 0.69 -0.34 -7.8 0 1 0 35.53 Å² 4 31.03 m³·mol^-1 13.1 Å³ 0 1 Yes No Yes No DB04376 406.5 4 6 7 7 4 -0.2 3 1.44 mg/mL -0.34 -2.4 12.54 -2.7 0 6 4 124.29 Å² 3 104.93 m³·mol^-1 43.05 Å³ 4 1 Yes Yes No No DB14637 420.5 2 5 6 6 4 1.5 4 0.0414 mg/mL 1.37 -4 12.61 -2.9 0 5 2 100.9 Å² 4 107.47 m³·mol^-1 42.94 Å³ 4 1 Yes Yes No No DB02941 231.3 3 4 11 5 0 -1.5 9 1.27 mg/mL -1.5 -2.3 3.98 10.46 -1 5 3 100.62 Å² 9 59.02 m³·mol^-1 25.35 Å³ 0 1 Yes No No No DB03815 166.2 5 5 9 5 0 -2.5 4 476.0 mg/mL -2.7 0.46 12.7 -3 0 5 5 101.15 Å² 4 36.86 m³·mol^-1 16.11 Å³ 0 1 Yes No No No DB07609 202.3 0 1 3 3 2 1.4 3 0.675 mg/mL 1.32 -2.5 8.52 1 2 0 29.27 Å² 3 59.85 m³·mol^-1 22.77 Å³ 2 1 Yes Yes Yes No DB07450 449.2 1 4 2 6 4 2.0 2 0.012 mg/mL 2.5 -4.6 9.33 -6.2 0 4 1 83.55 Å² 2 96.73 m³·mol^-1 36.58 Å³ 4 1 Yes Yes No No DB13325 336.3 1 5 5 10 2 2.7 3 0.0188 mg/mL 2.36 -4.2 8.87 0.27 0 6 1 140.88 Å² 6 78.06 m³·mol^-1 29.89 Å³ 2 1 Yes Yes No No DB02080 352.5 0 0 13 4 1 4.8 13 0.000207 mg/mL 4.7 -6.2 -3.6 0 4 0 36.92 Å² 13 102.54 m³·mol^-1 43.33 Å³ 1 1 Yes Yes No No DB04318 694.8 4 5 21 10 5 5.4 18 0.000359 mg/mL 5.79 -6.3 1.54 -1.2 -1 5 5 163.61 Å² 18 192.79 m³·mol^-1 73.5 Å³ 5 0 No No No Yes DB14662 476.5 1 4 5 7 5 2.1 4 0.0113 mg/mL 2 -4.6 14.62 -2.9 0 6 1 99.13 Å² 4 121.04 m³·mol^-1 48.96 Å³ 5 1 Yes Yes No No DB07348 280.4 2 3 2 4 2 2.0 0 0.812 mg/mL 2.01 -2.5 14.42 -2.7 0 3 2 66.76 Å² 0 78.75 m³·mol^-1 30.85 Å³ 2 1 Yes Yes No No DB03935 274.2 5 8 8 10 1 -2.7 3 78.2 mg/mL -4.5 -0.54 -2.1 -3.7 -2 9 5 170.82 Å² 3 45.78 m³·mol^-1 21.52 Å³ 1 1 Yes No No No DB04216 302.2 5 6 6 7 3 1.5 1 0.261 mg/mL 2.16 -3.1 6.44 -4 -1 7 5 127.45 Å² 1 76.86 m³·mol^-1 28.54 Å³ 3 1 Yes Yes No No DB01684 124.2 3 3 6 3 0 -1.3 3 607.0 mg/mL -1.1 0.69 13.63 -2.9 0 3 3 60.69 Å² 3 28.48 m³·mol^-1 11.89 Å³ 0 1 Yes No No No DB03004 395.5 4 7 13 10 1 -4.8 10 1.63 mg/mL -5.5 -2.4 1.85 9.49 -1 8 5 167.1 Å² 10 90 m³·mol^-1 37.99 Å³ 1 1 Yes No No No DB08481 362.4 1 3 4 6 3 3.2 3 0.0435 mg/mL 2.78 -3.9 9.98 -2.8 0 4 1 88.74 Å² 2 93.98 m³·mol^-1 36.26 Å³ 3 1 Yes Yes No No DB08691 338.2 1 2 4 5 2 3.0 5 0.0359 mg/mL 3.01 -4 2.04 0 3 1 81.04 Å² 4 86.6 m³·mol^-1 32.76 Å³ 2 1 Yes Yes No No DB15624 261.3 1 5 2 7 2 1.9 2 1.01 mg/mL 1.93 -2.4 14.11 -0.22 0 6 1 107.83 Å² 3 57.88 m³·mol^-1 22.18 Å³ 2 1 Yes No No No DB01729 420.1 9 12 15 15 1 -6.9 6 14.8 mg/mL -4.2 -1.4 0.54 -3.7 -6 12 9 260.97 Å² 6 68.39 m³·mol^-1 29.73 Å³ 1 0 No No No No DB07467 365.8 2 3 4 6 3 2.8 3 0.0342 mg/mL 2.64 -4 8.85 0.097 0 4 2 92.5 Å² 3 103.31 m³·mol^-1 35.95 Å³ 3 1 Yes Yes No No DB02753 331.2 3 6 5 8 3 -1.6 2 39.6 mg/mL -2.2 -0.92 12.45 3.04 0 8 4 113.52 Å² 2 71.83 m³·mol^-1 26.09 Å³ 3 1 Yes No No No DB02592 270.2 6 8 9 8 1 -3.3 3 42.1 mg/mL -3.4 -0.81 1.8 -3.2 -2 8 6 155.52 Å² 3 53.73 m³·mol^-1 23.01 Å³ 1 1 No No No No DB13539 1287.9 4 6 23 12 2 4.2 19 0.00284 mg/mL 7.17 -5.7 2.03 -3.8 -2 10 4 169.72 Å² 19 218.95 m³·mol^-1 88.78 Å³ 2 0 No No No No DB03129 188.0 2 0 5 6 1 -1.2 6 8.47 mg/mL 0.83 -1.4 12.7 1 5 3 93.7 Å² 5 53.62 m³·mol^-1 20.49 Å³ 1 1 Yes Yes No No DB04122 260.1 6 7 9 9 1 -4.2 3 31.4 mg/mL -3.1 -0.92 1.22 -3.6 -2 8 6 156.91 Å² 3 46.8 m³·mol^-1 20.96 Å³ 1 1 No No No No DB04671 279.3 5 4 11 8 0 -6.2 9 0.535 mg/mL -5.5 -2.8 1.86 9.73 1 7 5 166.64 Å² 9 78.03 m³·mol^-1 28.41 Å³ 0 1 Yes No No No DB13855 275.2 2 4 5 8 2 2.0 3 0.105 mg/mL 1.75 -3.4 8.33 -1.7 0 5 2 117.97 Å² 4 68.18 m³·mol^-1 26 Å³ 2 1 Yes Yes No No DB07219 473.6 2 4 15 9 3 2.6 12 0.1 mg/mL 2.03 -3.7 12.15 -3.3 0 5 2 117.34 Å² 12 123.96 m³·mol^-1 51.15 Å³ 3 1 Yes Yes No Yes DB04713 291.1 1 2 2 3 1 0.1 3 0.274 mg/mL -0.26 -3 1.27 9.44 0 3 2 63.32 Å² 3 58.48 m³·mol^-1 22.87 Å³ 1 1 Yes Yes No No DB08474 242.4 2 2 8 4 0 1.9 7 0.236 mg/mL 1.6 -3 16.05 0.64 0 2 2 72.19 Å² 7 68.49 m³·mol^-1 27.78 Å³ 0 1 Yes Yes No No DB14107 214.2 2 3 2 5 2 -3.1 0 15.8 mg/mL -3 -1.1 3.42 7.39 0 4 2 83.63 Å² 1 51.81 m³·mol^-1 20.47 Å³ 2 1 Yes No No No DB03444 356.2 3 2 1 5 4 3.2 0 0.0341 mg/mL 2.56 -4 6.89 0.96 -1 4 3 73.72 Å² 0 90.44 m³·mol^-1 32.76 Å³ 4 1 Yes Yes No No DB07927 343.3 4 7 8 8 2 1.1 5 0.187 mg/mL 2.04 -3.3 3.04 -6.2 -3 7 4 141 Å² 4 76.27 m³·mol^-1 30.73 Å³ 2 1 Yes Yes No No DB08623 354.4 3 5 9 7 2 0.8 6 0.0534 mg/mL 1.35 -3.8 3.62 0.098 -2 6 3 116.06 Å² 6 83.89 m³·mol^-1 32.9 Å³ 2 1 Yes Yes No No DB07026 383.4 3 3 8 8 4 1.0 4 0.458 mg/mL 1.51 -2.9 10.04 -4.1 0 5 3 100.13 Å² 4 99.56 m³·mol^-1 39.77 Å³ 4 1 Yes Yes No No DB13616 429.5 4 4 12 9 3 -0.9 8 0.117 mg/mL -1.3 -3.6 3.2 11.48 1 7 5 148.61 Å² 9 125.7 m³·mol^-1 46.84 Å³ 3 1 Yes No No Yes DB13819 287.4 0 2 8 4 2 3.8 8 0.0882 mg/mL 4.06 -3.5 8.97 1 3 0 42.16 Å² 8 87.26 m³·mol^-1 34.23 Å³ 2 1 Yes Yes No No DB07192 365.3 1 2 4 4 3 2.7 3 0.0539 mg/mL 3.03 -3.8 13.69 -0.59 0 2 1 49.41 Å² 3 90.15 m³·mol^-1 35.03 Å³ 3 1 Yes Yes No No DB08463 431.5 3 5 10 8 4 3.7 9 0.0177 mg/mL 3.71 -4.4 14.34 5.58 0 7 3 100.78 Å² 9 128.75 m³·mol^-1 49.6 Å³ 4 1 Yes Yes No Yes DB01976 193.2 1 0 0 1 3 3.7 0 0.00545 mg/mL 3.12 -4.6 4.07 0 1 1 26.02 Å² 0 63.66 m³·mol^-1 22.01 Å³ 3 1 Yes Yes Yes No DB08018 373.9 4 1 8 5 3 2.1 8 0.00739 mg/mL 2.35 -4.7 10.19 2 5 4 75 Å² 8 108.71 m³·mol^-1 42.49 Å³ 3 1 Yes Yes No Yes DB01552 275.4 0 1 5 3 2 3.2 5 0.211 mg/mL 3.22 -3.1 9.1 1 2 0 29.54 Å² 5 81.01 m³·mol^-1 31.63 Å³ 2 1 Yes Yes Yes No DB02469 163.2 4 3 3 5 1 -2.3 0 722.0 mg/mL -2 0.65 11.32 8.56 1 5 4 95.94 Å² 0 36.04 m³·mol^-1 15.83 Å³ 1 1 Yes No No No DB15553 265.3 3 4 7 6 2 0.4 4 0.775 mg/mL 1.62 -2.5 3.8 1.82 -1 5 3 99.35 Å² 4 66.15 m³·mol^-1 26.32 Å³ 2 1 Yes Yes No No DB02489 165.2 1 3 0 6 2 0.4 0 5.82 mg/mL -0.92 -1.4 10.17 0.63 0 4 2 85.3 Å² 0 42.92 m³·mol^-1 15.48 Å³ 2 1 Yes No No No DB07543 298.4 2 1 7 4 3 3.1 6 0.031 mg/mL 2.71 -4 14.03 9.67 1 3 3 57.28 Å² 6 87.79 m³·mol^-1 34.14 Å³ 3 1 Yes Yes No Yes DB13713 293.4 1 1 4 2 4 3.3 3 0.0553 mg/mL 3.12 -3.7 13.17 9 1 2 1 23.47 Å² 3 90.23 m³·mol^-1 33.21 Å³ 4 1 Yes Yes Yes No DB02618 195.3 1 3 6 4 0 -0.1 5 0.254 mg/mL -4.5 -3 -0.87 0 3 0 57.2 Å² 5 59.08 m³·mol^-1 20.47 Å³ 0 1 Yes No No No DB07888 235.2 1 2 5 5 2 1.3 4 0.389 mg/mL 1.47 -2.8 8.96 3.89 0 4 1 68.12 Å² 4 60.11 m³·mol^-1 24.04 Å³ 2 1 Yes Yes No No DB08070 201.3 1 1 3 3 2 1.5 3 1.66 mg/mL 1.47 -2.1 15.44 9.77 1 2 2 54.7 Å² 3 62.7 m³·mol^-1 23.16 Å³ 2 1 Yes Yes No No DB01901 982.8 8 24 29 35 2 -8.6 21 1.45 mg/mL -4.1 -2.8 -3.4 -8 27 8 536.49 Å² 21 148.71 m³·mol^-1 72.47 Å³ 2 0 No No No No DB04788 416.3 6 8 10 13 2 -6.9 6 37.5 mg/mL -3.8 -1 0.85 8.72 -2 10 6 228.93 Å² 6 80.58 m³·mol^-1 34.21 Å³ 2 0 No No No No DB04222 361.4 2 5 8 8 1 0.8 7 1.59 mg/mL -2.5 -2.4 8.97 -0.34 0 5 4 124.6 Å² 8 91.67 m³·mol^-1 36.61 Å³ 1 1 Yes No No No DB04328 254.1 5 7 8 8 1 -2.8 2 21.0 mg/mL -1.8 -1.1 1.32 -3.2 -3 7 5 144.52 Å² 3 49.83 m³·mol^-1 20.46 Å³ 1 1 Yes No No No DB04614 500.7 2 2 13 5 5 8.5 13 0.000751 mg/mL 5.88 -5.8 11.33 9.94 2 4 3 66.05 Å² 13 155.8 m³·mol^-1 61.12 Å³ 5 0 No No No Yes DB03974 188.2 4 2 7 6 0 -3.8 7 1.58 mg/mL -2.7 -2.1 2.49 12.3 1 6 5 125.22 Å² 6 58.52 m³·mol^-1 20.04 Å³ 0 1 Yes No No No DB07582 446.6 3 4 12 8 4 1.8 8 0.352 mg/mL 1.46 -3.1 14.66 0.035 0 4 3 107.61 Å² 8 119.3 m³·mol^-1 49.78 Å³ 4 1 Yes Yes No Yes DB03283 164.2 4 4 4 5 1 -2.0 0 827.0 mg/mL -1.9 0.7 11.3 -3.6 0 5 4 90.15 Å² 0 34.38 m³·mol^-1 15.28 Å³ 1 1 Yes No No No DB01975 557.3 8 12 16 18 4 -6.3 9 4.24 mg/mL -7.3 -2.1 0.81 4.99 -2 15 8 282.29 Å² 9 113.48 m³·mol^-1 47.57 Å³ 4 0 No No No Yes DB04027 174.2 4 2 6 6 0 -4.2 6 2.28 mg/mL -3.2 -1.9 2.41 12.41 1 6 5 125.22 Å² 5 53.92 m³·mol^-1 18.04 Å³ 0 1 Yes No No No DB02021 279.2 3 3 1 7 3 -0.3 1 2.66 mg/mL -0.68 -2 8.67 -4.9 0 4 3 110.52 Å² 1 62.6 m³·mol^-1 24.5 Å³ 3 1 Yes No No No DB03273 265.2 3 6 4 9 3 -1.4 2 13.6 mg/mL -1.5 -1.3 11.71 4.99 0 8 3 136.38 Å² 2 62.43 m³·mol^-1 24.64 Å³ 3 1 Yes No No No DB04008 332.4 2 4 4 8 4 0.6 2 0.25 mg/mL 0.14 -3.3 11.49 10.96 2 6 4 154.78 Å² 4 118.69 m³·mol^-1 36.24 Å³ 4 1 Yes Yes No No DB08089 392.2 0 1 3 3 2 6.1 6 0.00607 mg/mL 4.28 -4.8 14.43 -2.2 0 2 1 32.34 Å² 6 75.82 m³·mol^-1 26.99 Å³ 2 1 Yes Yes Yes No DB15578 341.5 2 2 10 3 2 4.3 8 0.0288 mg/mL 3.43 -4.1 9.58 10.82 1 3 2 43.7 Å² 8 105.73 m³·mol^-1 40.18 Å³ 2 1 Yes Yes No No DB03223 298.4 2 4 7 8 1 -2.6 8 0.124 mg/mL -7.2 -3.4 1.5 9.25 1 5 4 135.09 Å² 8 88.38 m³·mol^-1 31.82 Å³ 1 1 Yes No No No DB13741 1127.7 4 6 12 9 2 4.8 8 0.00591 mg/mL 6.84 -5.3 2.02 -4.2 -2 7 4 142.03 Å² 8 176.42 m³·mol^-1 64.58 Å³ 2 0 No No No No DB04434 289.3 2 3 2 5 4 1.6 2 0.0374 mg/mL 1.51 -3.9 4.45 0 5 2 62.73 Å² 2 105.25 m³·mol^-1 31.24 Å³ 4 1 Yes Yes No No DB02151 185.2 3 3 6 4 0 -3.6 4 30.9 mg/mL -1.7 -0.78 -0.24 10.21 -1 4 3 83.55 Å² 4 41.75 m³·mol^-1 17.03 Å³ 0 1 Yes No No No DB13558 405.9 0 1 8 6 3 3.4 8 0.0135 mg/mL 3.36 -4.5 5.17 0 6 0 57.23 Å² 8 107.92 m³·mol^-1 42.84 Å³ 3 1 Yes Yes No Yes DB04405 471.5 1 5 11 7 4 4.0 10 0.000986 mg/mL 4.19 -5.7 3.8 -4.8 -1 6 1 100.98 Å² 10 130.76 m³·mol^-1 50.79 Å³ 4 1 Yes No No Yes DB08775 402.4 3 4 13 7 2 2.9 10 0.0217 mg/mL 2.8 -4.3 9.5 -4.5 0 4 3 104.73 Å² 10 103.64 m³·mol^-1 40.51 Å³ 2 1 Yes Yes No No DB13564 384.5 1 1 10 5 3 2.2 9 0.198 mg/mL 2.88 -3.3 13.72 7.79 1 5 1 45.17 Å² 9 112.65 m³·mol^-1 43.71 Å³ 3 1 Yes Yes No Yes DB01952 159.1 0 3 0 5 3 1.0 0 23.4 mg/mL -0.79 -0.83 9.05 4.97 0 3 1 58.87 Å² 0 43 m³·mol^-1 15.09 Å³ 3 1 Yes No No No DB02602 374.5 1 4 3 7 3 1.5 3 0.206 mg/mL 1.29 -3.3 8.18 -4.8 0 5 1 106.77 Å² 3 85.14 m³·mol^-1 36.25 Å³ 3 1 Yes Yes No No DB01444 263.4 0 0 4 1 2 4.1 4 0.0839 mg/mL 4.2 -3.5 8.67 1 1 0 3.24 Å² 4 86.67 m³·mol^-1 29.46 Å³ 2 1 Yes Yes Yes No DB03470 723.9 11 10 37 19 0 -9.0 27 0.0121 mg/mL -11 -4.8 1.64 10.57 1 13 13 313.27 Å² 27 176.8 m³·mol^-1 75.33 Å³ 0 0 No No No No DB15647 396.8 1 5 7 8 3 2.2 7 0.0574 mg/mL 2.35 -3.8 7.94 2.36 0 5 2 116.46 Å² 6 116.33 m³·mol^-1 41.12 Å³ 3 1 Yes Yes No Yes DB13290 458.8 3 3 30 5 0 7.4 27 0.0017 mg/mL 5.75 -5.4 15.12 9.72 2 5 3 67.17 Å² 27 140.04 m³·mol^-1 61.94 Å³ 0 0 No No No No DB13348 294.5 2 2 17 2 0 3.7 15 0.0021 mg/mL 3.41 -5.2 15.25 -2.6 0 2 2 40.46 Å² 15 86.02 m³·mol^-1 37.94 Å³ 0 1 Yes Yes No No DB07272 435.3 2 3 8 8 2 2.8 8 0.02 mg/mL 2.7 -4.3 11.85 2.41 0 7 2 119.49 Å² 7 106.3 m³·mol^-1 39.76 Å³ 2 1 Yes Yes No No DB08637 206.2 1 3 5 4 1 1.7 2 0.284 mg/mL 2.27 -2.9 3.03 -4.8 -1 4 1 63.6 Å² 4 54.87 m³·mol^-1 19.98 Å³ 1 1 Yes Yes No No DB03327 356.2 6 8 12 10 1 -4.7 7 3.98 mg/mL -4.9 -2 -0.6 8.79 -2 9 6 169.44 Å² 7 76.74 m³·mol^-1 30.39 Å³ 1 1 No No No No DB08594 171.2 1 2 4 5 0 1.4 4 8.91 mg/mL 0.49 -1.3 9.76 0 3 1 65.36 Å² 3 43.95 m³·mol^-1 17.61 Å³ 0 1 Yes Yes No No DB01987 424.3 4 7 11 11 2 -1.1 8 0.372 mg/mL -5.8 -3.1 1.78 5.53 -1 8 3 171.8 Å² 8 94.02 m³·mol^-1 35.85 Å³ 2 1 Yes No No No DB02610 380.3 2 3 5 5 2 1.7 4 0.0142 mg/mL 2.09 -4.4 9.95 -1.3 0 3 2 89.26 Å² 4 77.89 m³·mol^-1 30.26 Å³ 2 1 Yes Yes No No DB07592 305.4 1 2 11 4 1 4.6 10 0.00958 mg/mL 4.43 -4.5 14.01 -7.3 0 2 1 55.4 Å² 10 87.15 m³·mol^-1 34.78 Å³ 1 1 Yes Yes No No DB13693 414.5 3 7 8 9 3 0.8 5 0.741 mg/mL 0.38 -2.8 -1.1 -6.4 -2 7 3 141.08 Å² 5 94.51 m³·mol^-1 37.98 Å³ 3 1 Yes Yes No No DB02182 618.5 2 4 10 8 8 7.4 8 0.418 mg/mL 8.13 -3.2 3.74 -2 4 2 94.32 Å² 8 169.73 m³·mol^-1 70.45 Å³ 8 0 No No No Yes DB04176 360.3 4 6 9 10 3 -1.8 5 1.9 mg/mL -2.6 -2.3 1.22 5.68 -2 8 4 143.5 Å² 5 78.9 m³·mol^-1 32.73 Å³ 3 1 Yes No No No DB07161 209.2 1 1 1 3 3 2.8 1 0.134 mg/mL 2.71 -3.2 15.28 2.93 0 2 2 54.7 Å² 1 66.22 m³·mol^-1 22.88 Å³ 3 1 Yes Yes No No DB08278 427.4 2 4 5 7 5 4.1 3 0.0225 mg/mL 2.2 -4.3 5.79 -2.2 -1 6 2 99.07 Å² 4 110.59 m³·mol^-1 42.56 Å³ 5 1 Yes Yes No No DB07320 401.5 2 3 6 5 5 2.2 5 0.00281 mg/mL 2.82 -5.2 3.89 10.43 0 4 3 78.01 Å² 5 119.27 m³·mol^-1 47.31 Å³ 5 1 Yes Yes No No DB08219 368.5 1 1 3 7 4 2.3 4 0.054 mg/mL 2.02 -3.8 11.26 4.1 0 7 1 88.46 Å² 3 105.34 m³·mol^-1 39.4 Å³ 4 1 Yes Yes No No DB06939 327.4 1 2 6 5 2 1.2 4 0.722 mg/mL 0.25 -2.7 8.49 1 3 1 66.64 Å² 4 87.09 m³·mol^-1 36.01 Å³ 2 1 Yes Yes No No DB02001 353.4 2 2 3 6 4 2.6 3 0.0675 mg/mL 3.12 -3.7 16.67 6.59 0 6 2 90.29 Å² 3 104.65 m³·mol^-1 37.64 Å³ 4 1 Yes Yes No No DB07252 419.8 3 4 5 9 4 2.9 5 0.0267 mg/mL 3.04 -4.2 10.23 5.03 0 8 3 128.46 Å² 5 102.68 m³·mol^-1 38.98 Å³ 4 1 Yes Yes No No DB02643 336.6 1 3 16 4 0 5.1 15 0.000189 mg/mL -0.011 -6.3 -0.8 0 3 1 54.37 Å² 15 106.14 m³·mol^-1 41.89 Å³ 0 1 Yes Yes No No DB02030 358.3 4 6 8 9 3 -1.0 4 1.53 mg/mL -1.5 -2.4 1.22 5.81 -2 7 4 134.27 Å² 4 82.52 m³·mol^-1 34.13 Å³ 3 1 Yes No No No DB14719 296.4 1 1 1 3 4 1.1 1 0.00557 mg/mL 4.14 -4.7 10.36 3.25 0 2 1 41.46 Å² 1 85.58 m³·mol^-1 31.98 Å³ 4 1 Yes Yes No No DB08848 127.1 2 2 2 3 1 -2.5 0 30.8 mg/mL -2.6 -0.62 3.76 9.77 0 3 2 49.33 Å² 1 33.8 m³·mol^-1 12.85 Å³ 1 1 Yes No No No DB07120 269.3 3 1 5 6 2 1.4 4 0.34 mg/mL 1.6 -2.9 9.27 5.68 0 4 3 96.74 Å² 3 76.34 m³·mol^-1 27.18 Å³ 2 1 Yes Yes No No DB07852 272.1 1 4 3 5 2 3.1 2 0.197 mg/mL 2.93 -3.1 2.78 -0.18 -1 4 1 68.01 Å² 2 64.56 m³·mol^-1 24.95 Å³ 2 1 Yes Yes No No DB08530 355.4 1 2 2 8 4 2.7 3 1.06 mg/mL 1.44 -2.6 8.79 1 4 1 78.29 Å² 3 110.52 m³·mol^-1 38.19 Å³ 4 1 Yes Yes No No DB08453 287.4 1 2 9 3 2 5.2 8 0.00189 mg/mL 4.72 -5.2 8.6 3.49 0 2 1 47.17 Å² 8 87.2 m³·mol^-1 34.72 Å³ 2 1 Yes Yes No No DB04395 506.2 8 12 14 18 3 -6.0 8 4.17 mg/mL -7.6 -2.1 -7 3.58 -4 14 8 281.93 Å² 8 97.76 m³·mol^-1 39.23 Å³ 3 0 No No No Yes DB08224 306.4 2 3 5 4 3 1.9 3 0.26 mg/mL 1.49 -3.1 14.91 -0.85 0 3 2 66.76 Å² 3 85.68 m³·mol^-1 33.96 Å³ 3 1 Yes Yes No No DB06833 332.5 1 0 5 2 4 5.7 5 0.00116 mg/mL 5.55 -5.5 10.25 1 1 1 16.96 Å² 5 116.17 m³·mol^-1 40.36 Å³ 4 1 No Yes Yes No DB07500 338.4 2 3 8 4 2 5.4 5 0.00322 mg/mL 5.5 -5 8.03 -4.9 0 4 2 66.76 Å² 6 101.54 m³·mol^-1 37.37 Å³ 2 1 No Yes No No DB04101 249.3 2 4 4 6 2 1.0 3 0.11 mg/mL 0.8 -3.4 15.38 3.54 0 6 2 83.29 Å² 2 76.5 m³·mol^-1 25.38 Å³ 2 1 Yes Yes No No DB03314 222.2 2 2 4 4 2 -1.1 3 1.21 mg/mL -0.94 -2.3 2.12 9.4 0 3 3 79.11 Å² 3 56.42 m³·mol^-1 21.31 Å³ 2 1 Yes No No No DB03788 376.4 2 3 9 4 3 5.7 7 0.000404 mg/mL 6.2 -6 3.92 -4.9 -1 4 2 66.76 Å² 7 110.14 m³·mol^-1 41.07 Å³ 3 1 No No No Yes DB04250 190.3 0 1 6 2 0 1.5 6 0.00606 mg/mL -2.6 -4.6 -6.1 1 1 0 17.07 Å² 6 67.07 m³·mol^-1 22.74 Å³ 0 1 Yes No Yes No DB07605 477.0 0 4 4 8 5 2.4 3 0.00897 mg/mL 1.82 -4.7 9.63 -0.32 0 4 1 98.94 Å² 2 118.65 m³·mol^-1 47.49 Å³ 5 1 Yes Yes No No DB07746 337.4 2 4 6 5 2 3.7 5 0.0233 mg/mL 3.73 -4.2 3.91 -1 4 2 83.47 Å² 4 85.05 m³·mol^-1 33.28 Å³ 2 1 Yes Yes No No DB04726 256.3 0 4 0 6 3 3.3 0 0.218 mg/mL 1.66 -3.1 5.97 -0.078 -1 5 1 74.13 Å² 0 72.09 m³·mol^-1 26.32 Å³ 3 1 Yes Yes No No DB15589 194.2 1 2 5 3 1 1.4 4 0.567 mg/mL 1.92 -2.5 9.95 -4.9 0 3 1 46.53 Å² 4 53.96 m³·mol^-1 20.95 Å³ 1 1 Yes Yes No No DB13466 333.5 0 0 2 2 5 4.7 2 0.000588 mg/mL 4.75 -5.8 9.55 1 2 0 12.47 Å² 2 102.52 m³·mol^-1 38.69 Å³ 5 1 Yes Yes Yes No DB14217 410.5 3 5 11 7 3 0.5 8 0.0359 mg/mL 0.3 -4.1 3.07 7.8 -1 6 3 106.94 Å² 8 110.44 m³·mol^-1 42.76 Å³ 3 1 Yes Yes No Yes DB08214 160.2 1 2 2 3 2 1.3 1 2.41 mg/mL 0.98 -1.8 10.96 6.43 0 2 1 38.05 Å² 1 55.99 m³·mol^-1 16.41 Å³ 2 1 Yes Yes Yes No DB07945 362.4 2 3 5 5 4 3.7 4 0.00325 mg/mL 4.19 -5 3.09 -0.96 -1 3 2 85.32 Å² 4 105.1 m³·mol^-1 39.39 Å³ 4 1 Yes Yes No No DB04811 314.3 2 2 6 4 3 3.8 4 3.36e-05 mg/mL 5.11 -7.2 8.03 0.58 0 4 0 70.84 Å² 4 121.78 m³·mol^-1 33.98 Å³ 3 1 No Yes No No DB06890 240.3 1 2 5 3 2 2.5 4 0.175 mg/mL 2.82 -3.1 13.25 5.65 0 2 1 41.99 Å² 4 72.66 m³·mol^-1 25.62 Å³ 2 1 Yes Yes No No DB04741 487.7 1 3 12 6 2 4.8 10 0.00149 mg/mL 4.96 -5.5 15.91 1.42 0 5 1 87.33 Å² 12 149.97 m³·mol^-1 55.01 Å³ 2 1 Yes No No No DB07384 171.2 1 3 3 4 1 0.2 1 303.0 mg/mL -0.043 0.25 4 -0.82 -1 3 1 57.61 Å² 1 42.23 m³·mol^-1 17.44 Å³ 1 1 Yes Yes No No DB01835 205.2 3 2 7 5 0 -3.2 6 1.31 mg/mL -3.2 -2.2 2.54 11.84 1 5 3 101.7 Å² 6 49.32 m³·mol^-1 20.47 Å³ 0 1 Yes No No No DB04135 132.1 3 2 1 4 1 -1.3 0 36.1 mg/mL -1.4 -0.56 10 -4.1 0 2 3 61.36 Å² 0 26.97 m³·mol^-1 10.08 Å³ 1 1 Yes No No No DB03928 270.7 1 4 5 5 2 2.8 4 0.267 mg/mL 3.24 -3 3.83 -2 -1 4 1 76.22 Å² 4 75.35 m³·mol^-1 25.15 Å³ 2 1 Yes Yes No No DB02247 356.4 4 5 9 7 2 1.0 5 0.0374 mg/mL 1.02 -4 3.62 -0.87 -2 6 4 115.73 Å² 6 85.95 m³·mol^-1 33.68 Å³ 2 1 Yes Yes No No DB08272 287.3 3 4 8 5 2 -0.2 6 0.0901 mg/mL -0.14 -3.5 2.19 9.53 -1 5 3 100.62 Å² 6 77.01 m³·mol^-1 30 Å³ 2 1 Yes Yes No No DB03834 301.3 3 7 8 9 1 -1.0 6 4.57 mg/mL -1.9 -1.8 2 0.74 -2 8 2 137.24 Å² 8 78.63 m³·mol^-1 26.82 Å³ 1 1 Yes No No No DB07237 363.5 1 1 6 3 4 4.6 6 0.00064 mg/mL 4.8 -5.8 10.38 1 3 1 38.33 Å² 6 105.27 m³·mol^-1 41.29 Å³ 4 1 Yes Yes Yes Yes DB04165 143.2 1 1 5 2 0 1.9 5 3.52 mg/mL 1.99 -1.6 17.09 0.13 0 1 1 43.09 Å² 5 42.07 m³·mol^-1 17.37 Å³ 0 1 Yes No No No DB09186 271.4 1 0 7 3 2 3.3 7 0.012 mg/mL 3.14 -4.4 9.8 1 3 1 30.49 Å² 7 80.86 m³·mol^-1 30.66 Å³ 2 1 Yes Yes Yes No DB13797 512.6 1 1 7 1 4 9.3 6 3.97e-05 mg/mL 7.8 -7.1 18.2 -1.4 0 1 1 20.23 Å² 6 133.67 m³·mol^-1 55.14 Å³ 4 0 No No Yes Yes DB08049 254.2 2 3 3 4 3 1.6 1 0.0829 mg/mL 3.26 -3.5 7.93 -4.7 0 3 2 66.76 Å² 1 79.06 m³·mol^-1 25.36 Å³ 3 1 Yes Yes No No DB04092 459.5 4 5 12 10 3 -0.5 8 1.92 mg/mL -1.4 -2.4 12.11 8.35 1 6 4 159.06 Å² 8 120.17 m³·mol^-1 48.31 Å³ 3 1 Yes No No Yes DB13935 278.3 1 2 2 3 4 3.5 2 0.084 mg/mL 2.77 -3.5 15.16 2.03 0 3 1 47.26 Å² 1 83.26 m³·mol^-1 30.61 Å³ 4 1 Yes Yes No No DB03184 144.2 3 2 2 4 1 -2.7 1 193.0 mg/mL -2.8 0.13 3.13 8.62 1 4 3 75.35 Å² 1 35.33 m³·mol^-1 14.62 Å³ 1 1 Yes No No No DB07606 465.7 2 5 6 7 4 6.5 4 0.0173 mg/mL 4.82 -4.4 8.87 -1.3 0 5 3 99.74 Å² 3 117.32 m³·mol^-1 44.12 Å³ 4 1 Yes Yes No No DB09218 262.7 2 3 4 4 2 3.8 3 0.0535 mg/mL 3.42 -3.7 1.88 5.37 -1 4 2 62.22 Å² 3 69.8 m³·mol^-1 25.98 Å³ 2 1 Yes Yes No No DB13828 434.3 0 2 7 4 3 6.1 8 0.000657 mg/mL 5.59 -5.8 10.31 -7.1 0 2 0 59.32 Å² 7 119.31 m³·mol^-1 41.2 Å³ 3 1 No Yes No Yes DB07255 425.9 2 2 5 8 5 4.1 5 0.0377 mg/mL 4.32 -4 12.71 5.03 0 8 2 80.77 Å² 5 114.03 m³·mol^-1 42.05 Å³ 5 1 Yes Yes No No DB13395 354.5 1 1 9 4 3 2.6 8 0.174 mg/mL 2.93 -3.3 14.44 7.89 1 4 1 35.94 Å² 8 106.8 m³·mol^-1 41.94 Å³ 3 1 Yes Yes Yes Yes DB01940 474.5 4 5 10 8 4 4.1 7 0.00395 mg/mL 3.18 -5.1 7.98 9.65 1 6 4 124.96 Å² 7 130.29 m³·mol^-1 50.55 Å³ 4 1 Yes No No Yes DB02448 214.3 1 2 12 2 0 5.4 11 0.00391 mg/mL 4.92 -4.7 4.95 -1 2 1 37.3 Å² 11 63.28 m³·mol^-1 27.95 Å³ 0 1 Yes Yes No No DB01572 302.5 1 2 1 2 4 4.1 0 0.00401 mg/mL 3.69 -4.9 -0.53 0 2 1 37.3 Å² 0 89.33 m³·mol^-1 35.73 Å³ 4 1 Yes Yes Yes No DB01456 286.4 0 2 0 2 4 2.6 0 0.0366 mg/mL 3.57 -3.9 16.23 -7.2 0 2 0 34.14 Å² 0 83.63 m³·mol^-1 33.23 Å³ 4 1 Yes Yes Yes No DB13322 60.0 0 3 0 3 0 1.4 0 51.2 mg/mL 0.25 -0.93 6.05 -1 3 0 63.19 Å² 0 31.17 m³·mol^-1 3.52 Å³ 0 1 No No No No DB13522 198.2 0 2 0 6 2 -0.8 0 244.0 mg/mL -0.8 0.09 -2.7 0 2 0 47.1 Å² 0 49.03 m³·mol^-1 19.84 Å³ 2 1 Yes No No No DB13983 330.3 3 4 6 7 3 1.8 3 0.0901 mg/mL 2.39 -3.6 6.61 -4.6 -1 7 3 105.45 Å² 3 85.84 m³·mol^-1 32.33 Å³ 3 1 Yes Yes No No DB08359 232.3 1 2 3 3 2 3.2 3 0.0369 mg/mL 2.58 -3.8 12.65 1.77 0 3 1 41.99 Å² 3 64 m³·mol^-1 24.92 Å³ 2 1 Yes Yes No No DB02726 156.0 3 5 6 6 0 -1.9 3 18.4 mg/mL -1.2 -0.93 1.14 -3 5 3 104.06 Å² 3 25.22 m³·mol^-1 10.67 Å³ 0 1 Yes No No No DB03884 164.2 1 3 4 3 1 1.2 2 0.932 mg/mL 1.9 -2.2 3.33 -9.8 -1 3 1 54.37 Å² 3 42.71 m³·mol^-1 15.79 Å³ 1 1 Yes Yes No No DB03752 386.2 1 3 5 3 2 4.0 4 0.00368 mg/mL 4.62 -5 3.8 -7.8 -1 3 1 54.37 Å² 4 81.93 m³·mol^-1 32.84 Å³ 2 1 Yes Yes No No DB06950 448.5 3 3 6 5 2 4.1 3 0.0102 mg/mL 4.5 -4.6 6.44 -0.26 -1 4 3 81.92 Å² 3 92.25 m³·mol^-1 35.74 Å³ 2 1 Yes Yes No No DB02581 662.6 4 5 15 13 4 3.3 13 0.0718 mg/mL 1.22 -4 3.13 11.36 0 9 5 188.8 Å² 12 189.92 m³·mol^-1 69.86 Å³ 4 0 No No No Yes DB02027 247.3 5 2 9 9 0 -2.2 11 0.338 mg/mL -2.5 -2.9 10.98 9.94 2 8 6 155.12 Å² 9 74.42 m³·mol^-1 25.97 Å³ 0 1 No No No No DB01719 876.9 16 16 30 23 5 -8.6 13 95.9 mg/mL -8.4 -0.96 8.64 -3.7 0 23 17 388.29 Å² 13 184.5 m³·mol^-1 82.88 Å³ 5 0 No No No Yes DB02207 163.1 0 3 0 5 2 1.3 0 4.23 mg/mL 1.59 -1.6 10.22 -0.39 0 3 1 74.5 Å² 1 43.15 m³·mol^-1 14.49 Å³ 2 1 Yes No No No DB04588 422.8 4 6 8 9 3 1.1 5 0.0473 mg/mL 1.25 -4 7.54 1.04 0 6 5 158.4 Å² 5 104.27 m³·mol^-1 40.16 Å³ 3 1 Yes Yes No No DB13489 280.4 0 0 4 2 3 4.1 4 0.0434 mg/mL 3.83 -3.8 8.76 1 2 0 6.48 Å² 4 90.55 m³·mol^-1 33.15 Å³ 3 1 Yes Yes Yes No DB03013 424.4 8 8 14 13 2 -4.7 6 111.0 mg/mL -5.3 -0.58 11.5 -3 0 11 8 207.27 Å² 6 90.54 m³·mol^-1 40.86 Å³ 2 0 No No No No DB02590 148.2 3 3 3 4 1 -1.1 0 848.0 mg/mL -1.2 0.76 11.43 -3.2 0 4 3 69.92 Å² 0 33.28 m³·mol^-1 14.32 Å³ 1 1 Yes No No No DB08748 165.2 1 2 3 3 1 1.5 2 8.46 mg/mL 1.6 -1.3 4.76 2.89 -1 3 1 40.54 Å² 2 47.74 m³·mol^-1 17.61 Å³ 1 1 Yes Yes No No DB03641 387.2 5 8 10 13 2 -2.0 6 7.58 mg/mL -2.8 -1.7 1.06 -3.2 -3 9 6 194.96 Å² 6 74.75 m³·mol^-1 30.69 Å³ 2 1 No No No No DB13914 806.0 6 9 20 15 5 3.1 14 0.115 mg/mL 2.88 -3.8 -1.9 2.23 -1 12 6 221.26 Å² 14 205.73 m³·mol^-1 83.77 Å³ 5 0 No No No Yes DB08629 225.4 1 0 4 3 2 1.9 4 13.8 mg/mL 1.47 -1.2 9.65 2 3 1 32.5 Å² 4 69.33 m³·mol^-1 28.24 Å³ 2 1 Yes Yes Yes No DB08565 274.1 4 4 8 5 2 1.2 4 0.0446 mg/mL 0.23 -3.8 12.74 -1.2 -1 4 4 89.79 Å² 4 71.43 m³·mol^-1 28.23 Å³ 2 1 Yes Yes No No DB13463 319.4 0 0 3 3 4 4.1 3 0.0166 mg/mL 3.92 -4.3 9.76 1 2 0 25.61 Å² 3 106.96 m³·mol^-1 36.96 Å³ 4 1 Yes Yes Yes No DB07928 227.3 1 2 8 4 1 2.6 7 0.833 mg/mL 1.84 -2.4 12.71 -0.47 0 2 1 55.4 Å² 7 60.49 m³·mol^-1 25.92 Å³ 1 1 Yes Yes No No DB03306 232.1 2 4 6 6 1 -0.3 4 3.87 mg/mL 0.57 -1.8 1.59 -4.9 -2 5 2 93.06 Å² 4 51.96 m³·mol^-1 19.1 Å³ 1 1 Yes Yes No No DB04551 340.1 7 9 13 12 1 -5.5 6 16.1 mg/mL -3 -1.3 0.89 -3.7 -4 10 7 203.44 Å² 6 58.11 m³·mol^-1 25.6 Å³ 1 0 No No No No DB13597 171.2 2 0 2 6 1 -1.6 3 1.41 mg/mL -1.1 -2.1 19.16 11.85 2 6 4 98.22 Å² 0 65.72 m³·mol^-1 17.22 Å³ 1 1 Yes No No No DB07971 361.4 2 2 3 5 4 3.1 3 0.00408 mg/mL 3.11 -5 3.83 0 4 2 89.42 Å² 3 106.07 m³·mol^-1 38.57 Å³ 4 1 Yes Yes No No DB07309 390.6 2 4 5 5 2 3.8 4 0.0075 mg/mL 3.49 -4.7 3.87 -1 4 2 83.47 Å² 3 82.57 m³·mol^-1 32.31 Å³ 2 1 Yes Yes No No DB08114 190.3 1 1 2 2 2 2.5 2 0.316 mg/mL 2.71 -2.8 17.44 5.32 0 2 1 38.91 Å² 2 55.12 m³·mol^-1 20 Å³ 2 1 Yes Yes Yes No DB02071 427.5 2 5 9 8 3 2.1 7 0.0124 mg/mL 2.39 -4.5 9.5 4.81 0 6 2 108.83 Å² 6 112.59 m³·mol^-1 42.25 Å³ 3 1 Yes Yes No Yes DB08697 401.9 2 1 7 5 3 4.1 6 0.00318 mg/mL 4.7 -5.1 12.31 9.28 1 4 2 67.59 Å² 6 117.46 m³·mol^-1 45.78 Å³ 3 1 Yes Yes No Yes DB01573 375.5 1 1 4 4 6 3.3 3 0.0456 mg/mL 3.07 -3.9 13.78 9.19 1 4 1 41.93 Å² 3 109.22 m³·mol^-1 41.37 Å³ 6 1 Yes Yes No No DB07270 464.3 2 3 5 7 4 4.7 5 0.0124 mg/mL 4.36 -4.6 6.58 3.64 -1 5 2 107.45 Å² 4 114.94 m³·mol^-1 43.65 Å³ 4 1 Yes Yes No No DB08856 569.6 7 7 21 12 2 -0.2 15 0.00963 mg/mL -1.3 -4.8 3.7 7.73 0 8 7 199.95 Å² 15 150.09 m³·mol^-1 59.13 Å³ 2 0 No No No No DB13721 416.3 0 2 7 4 3 6.0 8 0.000864 mg/mL 5.44 -5.7 10.62 -7.1 0 2 0 59.32 Å² 7 119.09 m³·mol^-1 41.1 Å³ 3 1 No Yes No Yes DB07061 340.5 2 1 6 3 4 4.2 5 0.00361 mg/mL 4.83 -5 14.44 10.21 1 2 2 37.19 Å² 5 104.3 m³·mol^-1 42.21 Å³ 4 1 Yes Yes Yes No DB08532 319.3 1 3 4 5 4 3.2 4 0.0178 mg/mL 2.29 -4.2 15.74 4.89 0 4 1 55.11 Å² 4 91.72 m³·mol^-1 33.2 Å³ 4 1 Yes Yes No No DB08024 323.4 2 1 6 4 3 2.0 5 0.0666 mg/mL 2.03 -3.7 9.2 2 3 2 72.35 Å² 5 97.03 m³·mol^-1 37.68 Å³ 3 1 Yes Yes No No DB07336 356.4 1 3 4 6 5 4.0 3 0.00965 mg/mL 4.18 -4.6 9.66 3.94 0 4 3 86.82 Å² 3 113.29 m³·mol^-1 39.24 Å³ 5 1 Yes Yes No No DB08755 456.6 2 3 12 8 3 3.0 10 0.03 mg/mL 2.53 -4.2 8.2 -1.7 0 5 2 103.69 Å² 9 125.06 m³·mol^-1 49.53 Å³ 3 1 Yes Yes No Yes DB13795 339.2 2 2 4 6 2 2.0 4 0.338 mg/mL 2.21 -3 17.33 7.16 1 6 2 96.28 Å² 4 82.67 m³·mol^-1 29.97 Å³ 2 1 Yes Yes No No DB04322 443.5 5 7 12 11 3 2.2 9 0.0911 mg/mL -1 -3.7 3.03 4.75 -2 10 6 183.21 Å² 9 122 m³·mol^-1 43.42 Å³ 3 1 No No No Yes DB01858 444.5 2 4 14 8 3 4.3 11 0.00446 mg/mL 4.71 -5 11.9 1.86 0 4 3 113.18 Å² 12 117.71 m³·mol^-1 46.28 Å³ 3 1 Yes Yes No Yes DB02405 279.2 1 2 12 2 0 4.8 11 0.00138 mg/mL 4.58 -5.3 4.95 -1 2 1 37.3 Å² 11 66.64 m³·mol^-1 29.3 Å³ 0 1 Yes Yes No No DB04636 202.3 2 2 6 5 0 -0.5 6 14.4 mg/mL -0.54 -1.2 16.46 7.18 1 3 2 95.41 Å² 6 51.68 m³·mol^-1 21.46 Å³ 0 1 Yes No No No DB11562 367.4 0 1 1 7 6 2.6 1 0.361 mg/mL 2.68 -3 14.72 7.43 1 6 0 66.46 Å² 1 93.45 m³·mol^-1 37.3 Å³ 6 1 Yes Yes No No DB07126 402.5 2 5 6 9 4 3.2 6 0.0189 mg/mL 2.98 -4.3 8.94 2.37 0 7 3 135.88 Å² 6 104.7 m³·mol^-1 42.26 Å³ 4 1 Yes Yes No Yes DB04764 399.5 1 2 7 4 4 3.6 6 0.000803 mg/mL 3.99 -5.7 9.48 1 3 1 59.22 Å² 6 122.37 m³·mol^-1 46.42 Å³ 4 1 Yes Yes No Yes DB13671 314.5 0 0 4 2 3 4.2 4 0.00736 mg/mL 4.73 -4.6 3.95 0 1 0 6.48 Å² 4 95.4 m³·mol^-1 34.62 Å³ 3 1 Yes Yes Yes No DB01796 167.1 2 5 4 5 1 0.2 2 4.07 mg/mL -0.54 -1.6 0.29 5.26 -2 5 2 87.49 Å² 2 38.04 m³·mol^-1 14.34 Å³ 1 1 Yes No No No DB04325 121.2 1 0 2 1 1 1.2 2 2.19 mg/mL 1.39 -1.7 9.79 1 1 1 26.02 Å² 2 39.29 m³·mol^-1 14.35 Å³ 1 1 Yes No Yes No DB04173 180.2 5 5 7 6 1 -2.2 2 1110.0 mg/mL -2.8 0.79 10.28 -3 0 6 5 110.38 Å² 2 36.36 m³·mol^-1 16.29 Å³ 1 1 Yes No No No DB02567 443.3 1 3 4 5 4 6.7 4 0.000616 mg/mL 5.76 -5.9 12.99 1.51 0 4 1 58.12 Å² 3 120.63 m³·mol^-1 45.05 Å³ 4 1 No No No No DB07195 288.4 2 2 4 3 3 2.4 2 0.0503 mg/mL 2.72 -3.8 9.47 -2.8 0 3 2 49.69 Å² 2 83.83 m³·mol^-1 32.23 Å³ 3 1 Yes Yes No No DB03025 128.2 1 1 6 1 0 2.5 5 1.31 mg/mL 2.49 -2 17.49 -1.7 0 1 1 20.23 Å² 5 40.17 m³·mol^-1 16.25 Å³ 0 1 Yes No Yes No DB08500 347.4 5 4 6 7 4 0.4 2 4.45 mg/mL 0.55 -1.9 12.07 4.18 0 7 5 111.41 Å² 2 97.64 m³·mol^-1 34.96 Å³ 4 1 Yes Yes No No DB08743 393.4 1 4 3 9 4 2.7 4 0.861 mg/mL 1.5 -2.7 9.86 1 6 1 111.49 Å² 3 109.23 m³·mol^-1 41.4 Å³ 4 1 Yes Yes No No DB02804 583.7 3 4 13 9 5 4.8 10 0.0176 mg/mL 4.7 -4.5 9.63 2.9 0 7 3 105.94 Å² 10 164.68 m³·mol^-1 63.06 Å³ 5 1 No No No Yes DB04244 481.6 3 5 13 7 3 3.7 11 0.00252 mg/mL 3.77 -5.3 8.86 -0.73 0 5 3 108.39 Å² 10 132.81 m³·mol^-1 52.53 Å³ 3 1 Yes No No Yes DB04415 199.7 2 1 5 2 1 1.2 4 3.08 mg/mL 1.48 -1.8 13.77 9.42 1 2 2 46.25 Å² 4 54.26 m³·mol^-1 21.13 Å³ 1 1 Yes Yes No No DB07250 430.8 2 2 7 9 4 4.3 7 0.0529 mg/mL 3.96 -3.9 12.63 5.03 0 9 2 95.99 Å² 7 109.92 m³·mol^-1 42.34 Å³ 4 1 Yes Yes No Yes DB07259 189.3 1 0 2 1 2 2.1 2 0.0882 mg/mL 2.52 -3.3 9.44 1 1 1 26.02 Å² 2 56.56 m³·mol^-1 21.27 Å³ 2 1 Yes Yes Yes No DB04013 280.2 6 6 9 10 1 -2.9 4 129.0 mg/mL -3.4 -0.34 11.95 -3 0 7 6 171.57 Å² 4 56.81 m³·mol^-1 24.81 Å³ 1 1 No No No No DB15662 288.5 2 2 18 3 0 5.4 16 0.00728 mg/mL 4.57 -4.6 13.64 -3 0 3 2 49.69 Å² 16 85.15 m³·mol^-1 38.3 Å³ 0 1 Yes Yes No No DB02301 455.4 4 7 10 13 4 0.7 7 0.335 mg/mL -2.9 -3.1 3.24 5.19 -2 12 5 190.02 Å² 7 123.22 m³·mol^-1 44.33 Å³ 4 1 No No No Yes DB14020 212.2 1 2 4 2 2 2.6 3 0.561 mg/mL 2.65 -2.6 12.62 -3.8 0 2 1 37.3 Å² 3 62.52 m³·mol^-1 22.45 Å³ 2 1 Yes Yes Yes No DB13458 341.4 0 1 3 5 5 2.4 3 0.179 mg/mL 1.66 -3.3 9.36 1 4 0 48 Å² 3 94.29 m³·mol^-1 36.36 Å³ 5 1 Yes Yes No No DB14654 417.4 1 3 6 7 4 3.5 6 0.00131 mg/mL 3.57 -5.5 11.2 -5 0 4 1 90.93 Å² 6 112.23 m³·mol^-1 43.35 Å³ 4 1 Yes Yes No Yes DB14063 454.6 0 1 13 6 2 5.3 14 0.00394 mg/mL 5.04 -5.1 9.68 1 6 0 63.95 Å² 13 132.65 m³·mol^-1 51.61 Å³ 2 0 No No No No DB01903 387.1 3 6 7 10 2 -0.0 4 -0.81 1.23 -3.2 -2 7 4 145.63 Å² 4 69.54 m³·mol^-1 28.84 Å³ 2 1 Yes No No No DB01471 316.5 1 2 1 2 4 3.7 0 0.0112 mg/mL 3.93 -4.4 19.56 -0.53 0 2 1 37.3 Å² 0 93.62 m³·mol^-1 37.54 Å³ 4 1 Yes Yes Yes No DB07882 459.5 4 5 12 9 4 1.8 8 0.00989 mg/mL 1.14 -4.7 4.11 -0.42 -1 6 3 134.91 Å² 8 123.51 m³·mol^-1 49.52 Å³ 4 1 Yes Yes No Yes DB14714 436.6 3 5 14 6 2 3.8 11 0.0402 mg/mL 3.79 -4 4.21 -2.7 -1 5 3 104.06 Å² 11 121.18 m³·mol^-1 49.23 Å³ 2 1 Yes No No No DB04001 248.2 3 5 6 7 2 1.2 2 0.16 mg/mL 1.58 -3.2 2.39 -6.9 -2 5 4 119.49 Å² 3 61.06 m³·mol^-1 22.79 Å³ 2 1 Yes Yes No No DB07706 288.4 3 3 3 3 4 3.5 0 0.0511 mg/mL 3.44 -3.8 9.67 -0.88 0 3 3 60.69 Å² 0 81.89 m³·mol^-1 33.06 Å³ 4 1 Yes Yes No No DB02616 369.5 3 2 5 7 4 2.5 6 0.0578 mg/mL 3.03 -3.8 12.4 7.93 1 6 4 118 Å² 5 101.44 m³·mol^-1 39.87 Å³ 4 1 Yes Yes No No DB13752 331.4 0 3 5 5 3 3.5 5 0.0754 mg/mL 3.09 -3.6 -4.1 0 3 0 63.68 Å² 5 90.19 m³·mol^-1 36.73 Å³ 3 1 Yes Yes No No DB01748 290.3 2 3 5 5 2 1.2 4 0.0451 mg/mL 1.38 -3.8 9.95 -1.3 0 3 2 89.26 Å² 4 76.8 m³·mol^-1 29.74 Å³ 2 1 Yes Yes No No DB09207 399.3 2 1 6 6 2 2.1 5 0.114 mg/mL 1.41 -3.6 14.64 8.32 1 5 2 56.84 Å² 5 102.8 m³·mol^-1 39.04 Å³ 2 1 Yes Yes No No DB04112 539.7 2 3 29 7 0 7.7 27 0.000349 mg/mL 7.11 -6.2 1.92 -1.6 -1 4 2 94.09 Å² 27 147.14 m³·mol^-1 65.12 Å³ 0 0 No No No No DB13327 376.4 2 4 9 7 3 1.3 7 0.0168 mg/mL 0.98 -4.4 13.44 5.12 0 5 2 93.21 Å² 7 105.38 m³·mol^-1 39.26 Å³ 3 1 Yes Yes No Yes DB08383 362.4 0 1 5 4 4 4.7 5 0.00102 mg/mL 4.94 -5.6 11.4 4.33 0 3 1 47.14 Å² 5 113.71 m³·mol^-1 40.01 Å³ 4 1 Yes Yes No No DB13738 320.5 1 1 12 4 1 3.8 12 0.067 mg/mL 3.71 -3.7 9.19 1 3 1 41.57 Å² 12 95.84 m³·mol^-1 38.55 Å³ 1 1 Yes Yes No No DB07461 273.3 1 2 3 5 3 0.6 3 13.3 mg/mL -0.25 -1.3 14.21 8.03 1 4 1 66.64 Å² 3 75.59 m³·mol^-1 27.95 Å³ 3 1 Yes Yes No No DB08519 406.4 2 3 7 9 4 3.9 7 0.0184 mg/mL 3.18 -4.3 13.16 5.15 0 8 3 106.21 Å² 7 113.95 m³·mol^-1 42.22 Å³ 4 1 Yes Yes No Yes DB02318 184.1 3 3 4 4 1 -0.5 1 129.0 mg/mL -1.3 -0.16 12.52 -3 0 4 3 69.92 Å² 1 32.85 m³·mol^-1 14.83 Å³ 1 1 Yes No No No DB14026 154.2 1 2 3 2 1 1.6 1 1.7 mg/mL 1.72 -2 3.34 -2 2 2 37.3 Å² 1 41.32 m³·mol^-1 14.89 Å³ 1 1 Yes No Yes No DB02908 252.1 4 6 7 6 1 -1.8 3 8.42 mg/mL -0.49 -1.5 1.13 -2 6 4 115.06 Å² 3 52.45 m³·mol^-1 19.6 Å³ 1 1 Yes No No No DB08531 370.2 1 3 4 5 4 3.9 4 0.0034 mg/mL 3.96 -5 5.02 0 4 1 55.11 Å² 4 110.05 m³·mol^-1 37.36 Å³ 4 1 Yes Yes No No DB02850 442.5 1 5 7 7 3 4.2 6 0.007 mg/mL 4.19 -4.8 3.93 1.42 -1 6 1 98.49 Å² 6 131.22 m³·mol^-1 47.25 Å³ 3 1 Yes No No Yes DB07555 369.2 1 2 7 4 1 4.2 6 0.00211 mg/mL 1.83 -5.3 -11 -4.3 1 3 1 49.54 Å² 7 70.62 m³·mol^-1 29.82 Å³ 1 1 Yes Yes No No DB01926 801.7 4 6 10 17 6 2.2 8 0.103 mg/mL 2.33 -3.9 4.88 7.08 0 13 4 207.02 Å² 8 186.43 m³·mol^-1 78.1 Å³ 6 0 No No No Yes DB03910 282.4 2 0 8 4 1 2.3 8 0.0207 mg/mL 2.67 -4.1 10.89 2 4 4 99.74 Å² 8 102.73 m³·mol^-1 30.85 Å³ 1 1 Yes Yes No No DB04266 411.3 7 9 18 12 1 -0.3 12 1.75 mg/mL -3.4 -2.4 1.81 -3 -1 10 9 208.68 Å² 12 101.59 m³·mol^-1 39.34 Å³ 1 0 No No No No DB03278 122.1 4 4 7 4 0 -2.3 3 1160.0 mg/mL -2.5 0.98 13.04 -3 0 4 4 80.92 Å² 3 26.48 m³·mol^-1 11.62 Å³ 0 1 Yes No No No DB03836 181.4 0 0 0 0 1 3.8 0 0.031 mg/mL 3.79 -3.8 0 0 0 0 Å² 0 40.47 m³·mol^-1 15.54 Å³ 1 1 Yes No Yes No DB08692 258.5 4 4 8 5 1 0.6 4 0.215 mg/mL -0.25 -3.1 12 -1.2 -1 4 4 89.79 Å² 4 59.79 m³·mol^-1 25.21 Å³ 1 1 Yes Yes No No DB13392 704.7 2 5 4 6 4 6.7 2 0.0844 mg/mL 3.07 -4 3.61 -2 -2 6 1 109.72 Å² 2 142.01 m³·mol^-1 42.76 Å³ 4 1 No No No No DB01868 338.3 6 7 15 10 0 -4.1 10 5.52 mg/mL -2 -1.8 1.58 9.36 -1 10 5 188.86 Å² 10 86.93 m³·mol^-1 30.82 Å³ 0 1 Yes No No No DB07791 384.5 2 5 6 8 4 1.6 6 0.251 mg/mL 1.65 -3.2 10.63 6.25 0 6 2 101.8 Å² 5 102.35 m³·mol^-1 39.88 Å³ 4 1 Yes Yes No No DB04295 326.3 6 6 10 9 2 -0.7 3 22.4 mg/mL -1.7 -1.2 10.37 -3 0 7 6 148.35 Å² 3 75.94 m³·mol^-1 31.67 Å³ 2 1 No No No No DB02369 314.2 3 5 12 8 0 -2.9 9 27.9 mg/mL -1.1 -1.1 1.76 9.6 -1 6 0 125.02 Å² 9 68.53 m³·mol^-1 28.2 Å³ 0 1 Yes No No No DB08205 239.3 1 2 2 3 3 3.8 1 0.0771 mg/mL 4.07 -3.5 9.78 0.2 0 2 1 46.26 Å² 1 79.89 m³·mol^-1 26.92 Å³ 3 1 Yes Yes No No DB03944 425.5 1 2 5 7 4 3.7 4 0.0197 mg/mL 3.41 -4.3 11.36 0.62 0 5 1 80.23 Å² 4 116.87 m³·mol^-1 45.89 Å³ 4 1 Yes Yes No No DB04388 131.1 1 3 3 4 0 -2.6 4 144.0 mg/mL -3.4 0.04 2.12 9.11 0 4 2 80.39 Å² 4 30.36 m³·mol^-1 12.56 Å³ 0 1 Yes No No No DB01969 877.6 9 15 29 24 3 -4.5 22 4.21 mg/mL -4.9 -2.3 0.83 4.89 -4 17 9 363.63 Å² 22 178.18 m³·mol^-1 73.8 Å³ 3 0 No No No Yes DB08196 302.3 2 3 7 7 2 2.8 5 0.0805 mg/mL 3.42 -3.6 3.36 -0.48 -1 7 2 100.71 Å² 5 82.54 m³·mol^-1 30.19 Å³ 2 1 Yes Yes No No DB03917 327.5 1 1 7 2 1 6.0 1 0.00332 mg/mL 4.79 -5 16.31 -0.22 0 1 1 29.1 Å² 6 109.26 m³·mol^-1 41.35 Å³ 1 1 Yes Yes Yes No DB03234 420.3 0 1 7 2 3 6.0 7 8.61e-05 mg/mL 6.52 -6.7 8.53 1 2 0 20.31 Å² 7 117.1 m³·mol^-1 44.21 Å³ 3 1 No No Yes Yes DB07832 361.4 2 4 5 5 4 4.2 4 0.00173 mg/mL 4.85 -5.3 10.04 6.99 0 5 2 75.11 Å² 4 101.51 m³·mol^-1 38.67 Å³ 4 1 Yes Yes No No DB04800 253.3 2 4 4 6 2 0.7 3 1.08 mg/mL -1 -2.4 -1.8 3.08 -1 4 2 84.22 Å² 2 72.9 m³·mol^-1 24.75 Å³ 2 1 Yes No No No DB03259 255.1 2 2 3 2 2 4.0 1 0.0784 mg/mL 4.22 -3.5 8.92 -6.3 0 2 2 40.46 Å² 0 64.77 m³·mol^-1 23.64 Å³ 2 1 Yes Yes No No DB03072 377.5 0 2 5 4 4 5.2 5 0.0126 mg/mL 3.75 -4.5 9.95 8.78 1 3 1 44.7 Å² 5 113.01 m³·mol^-1 42.19 Å³ 4 1 Yes Yes No No DB03134 175.2 3 4 8 5 0 -2.8 6 12.6 mg/mL -2.4 -1.1 2.13 9.53 -1 5 3 100.62 Å² 6 40.49 m³·mol^-1 17.63 Å³ 0 1 Yes No No No DB13232 438.5 1 5 12 8 3 3.5 11 0.033 mg/mL 3.68 -4.1 3.67 -7 -1 5 1 104.22 Å² 11 115.08 m³·mol^-1 45.51 Å³ 3 1 Yes Yes No Yes DB07866 282.4 1 1 4 3 2 4.5 3 0.0272 mg/mL 4.27 -4 18.88 0.38 0 3 1 41.46 Å² 3 80.84 m³·mol^-1 32.8 Å³ 2 1 Yes Yes No No DB13842 329.3 0 5 5 9 3 1.7 5 3.18 mg/mL 0.042 -2 3.24 0 5 0 97.63 Å² 5 83.79 m³·mol^-1 31.86 Å³ 3 1 Yes Yes No No DB07728 307.3 1 2 2 4 4 2.4 2 0.0324 mg/mL 2.38 -4 11.95 3.56 0 2 2 57.78 Å² 2 85.93 m³·mol^-1 32.32 Å³ 4 1 Yes Yes No No DB13300 351.4 3 4 6 7 3 -1.9 4 0.792 mg/mL -2.3 -2.6 3.25 7.6 0 5 3 112.73 Å² 4 90.55 m³·mol^-1 35.64 Å³ 3 1 Yes No No No DB08006 325.4 1 3 2 5 5 4.8 2 0.00296 mg/mL 3.85 -5 18.44 0.33 0 4 1 55.11 Å² 2 108.84 m³·mol^-1 35.93 Å³ 5 1 Yes Yes No No DB03717 263.2 5 5 6 8 2 -3.0 2 -3.3 11.91 -3.5 0 7 5 128.48 Å² 2 56.12 m³·mol^-1 24.36 Å³ 2 1 Yes No No No DB07599 258.1 4 4 8 8 1 -0.3 4 0.207 mg/mL 0.4 -3.1 11.93 3.95 0 7 4 130.06 Å² 5 56.14 m³·mol^-1 24.85 Å³ 1 1 Yes Yes No No DB02562 239.2 3 4 4 8 2 0.3 2 1.45 mg/mL -2 -2.2 7.69 1.82 0 8 4 132.66 Å² 2 57.03 m³·mol^-1 22.77 Å³ 2 1 Yes No No No DB07933 282.3 2 2 3 3 4 4.0 1 0.0162 mg/mL 4.11 -4.2 9.35 -4.9 0 3 2 49.69 Å² 1 80.5 m³·mol^-1 30.27 Å³ 4 1 Yes Yes No No DB04045 867.6 10 17 31 26 3 -5.3 22 -3.8 0.82 4.3 -5 21 10 407.91 Å² 22 184.17 m³·mol^-1 76.03 Å³ 3 0 No No No Yes DB07184 326.5 0 2 6 5 2 5.6 6 0.137 mg/mL 3.54 -3.4 9.88 -4 0 3 1 58.64 Å² 6 98.14 m³·mol^-1 35.71 Å³ 2 1 Yes Yes No No DB07020 370.4 1 4 5 8 5 3.1 4 0.0941 mg/mL 3.52 -3.6 9.75 1.67 0 4 3 112.49 Å² 4 117.03 m³·mol^-1 38.32 Å³ 5 1 Yes Yes No No DB02092 649.1 0 1 21 2 4 15.9 21 5.79e-06 mg/mL 14.2 -8 -7 0 1 0 26.3 Å² 21 205.64 m³·mol^-1 86.55 Å³ 4 0 No No No Yes DB01995 337.2 5 7 8 11 2 -2.3 4 15.3 mg/mL -2.5 -1.3 1.16 4.3 -2 9 5 175.14 Å² 4 69.77 m³·mol^-1 29.04 Å³ 2 1 Yes No No No DB07749 304.4 2 3 10 5 1 2.1 8 0.0417 mg/mL 1.46 -3.9 12.68 -1.1 0 3 2 75.27 Å² 8 84.61 m³·mol^-1 33.47 Å³ 1 1 Yes Yes No No DB02816 266.3 2 5 4 7 2 -0.5 1 1.99 mg/mL -0.8 -2.1 3.88 0.16 0 6 2 97.11 Å² 3 77.74 m³·mol^-1 24.72 Å³ 2 1 Yes No No No DB07483 218.3 1 2 1 2 2 2.7 2 1.69 mg/mL 2.58 -2.1 0.96 -1 2 1 37.3 Å² 2 62.34 m³·mol^-1 22.3 Å³ 2 1 Yes Yes Yes No DB13702 474.7 0 0 9 3 4 6.4 9 1.28e-05 mg/mL 3.17 -7.7 9.79 2.1 1 2 0 24.72 Å² 9 161.62 m³·mol^-1 56.27 Å³ 4 1 No No Yes Yes DB02510 443.4 5 8 9 14 4 -2.7 6 -3.6 2.71 9.4 0 12 5 203.81 Å² 5 99.71 m³·mol^-1 42.81 Å³ 4 0 No No No No DB13603 257.1 0 2 1 4 2 3.4 1 0.0724 mg/mL 3.85 -3.6 15.06 0 2 1 58.93 Å² 2 61.88 m³·mol^-1 22.54 Å³ 2 1 Yes Yes No No DB07694 439.9 2 2 4 3 2 5.0 2 0.000962 mg/mL 5.51 -5.7 6.72 -4.3 -1 2 2 49.33 Å² 2 88.43 m³·mol^-1 32.6 Å³ 2 1 No Yes No No DB02107 101.2 1 0 2 1 0 1.4 2 9.83 mg/mL 1.4 -1 10.42 1 1 1 26.02 Å² 2 32.76 m³·mol^-1 13.34 Å³ 0 1 Yes No Yes No DB04628 622.6 9 9 19 18 4 -5.7 9 39.4 mg/mL -5.8 -1.2 11.81 6.81 1 16 9 261.56 Å² 9 138.71 m³·mol^-1 60.6 Å³ 4 0 No No No Yes DB14734 316.5 2 2 11 2 1 7.4 9 0.00512 mg/mL 7.05 -4.8 9.16 -5.7 0 2 2 40.46 Å² 9 101.51 m³·mol^-1 39.41 Å³ 1 1 No No No No DB01538 343.4 0 1 3 5 5 2.7 3 0.134 mg/mL 1.99 -3.4 9.3 1 4 0 48 Å² 3 92.79 m³·mol^-1 36.79 Å³ 5 1 Yes Yes No No DB07389 280.3 2 3 5 5 2 1.8 5 0.0369 mg/mL 2.01 -3.9 14.54 7.07 1 4 2 91.8 Å² 4 82.44 m³·mol^-1 30.83 Å³ 2 1 Yes Yes No No DB14746 348.5 4 4 17 6 1 3.5 13 0.72 mg/mL 2.59 -2.7 12.21 -3 0 6 4 99.38 Å² 13 91.36 m³·mol^-1 41.68 Å³ 1 1 Yes Yes No No DB08377 360.3 3 7 11 10 1 0.1 8 0.108 mg/mL 0.46 -3.5 1.8 -1.8 -2 7 3 156.07 Å² 9 80.72 m³·mol^-1 32.21 Å³ 1 1 Yes Yes No No DB03346 324.0 2 2 3 2 2 5.3 1 0.00359 mg/mL 5.43 -5 6.11 -7.5 -2 2 2 40.46 Å² 1 74.38 m³·mol^-1 28.98 Å³ 2 1 No Yes No No DB02550 433.9 1 3 9 8 3 3.5 9 0.02 mg/mL 3.36 -4.3 17.67 0.99 0 7 1 97.31 Å² 8 112.65 m³·mol^-1 43.11 Å³ 3 1 Yes Yes No Yes DB13561 259.8 1 0 5 1 2 4.3 5 0.00105 mg/mL 4.57 -5.4 8.88 1 1 1 12.03 Å² 5 77.9 m³·mol^-1 29.34 Å³ 2 1 Yes Yes Yes No DB07441 335.4 2 4 6 6 3 1.8 5 0.0514 mg/mL 1.92 -3.8 2.97 -1.7 -1 5 2 93.43 Å² 4 91.94 m³·mol^-1 34.36 Å³ 3 1 Yes Yes No No DB13363 173.2 2 4 4 5 1 -1.1 1 640.0 mg/mL -1.6 0.57 3.69 -1.8 -1 4 2 77.84 Å² 1 38.95 m³·mol^-1 16.35 Å³ 1 1 Yes No No No DB07867 319.8 0 1 4 3 3 6.6 4 0.00559 mg/mL 4.64 -4.8 12.8 -1.2 0 2 1 38.33 Å² 4 91.3 m³·mol^-1 34.92 Å³ 3 1 Yes Yes Yes No DB02967 125.1 0 2 1 3 1 -0.1 1 254.0 mg/mL -0.055 0.31 -4.3 0 2 0 37.38 Å² 1 33 m³·mol^-1 11.99 Å³ 1 1 Yes No Yes No DB13382 346.9 0 0 6 2 3 5.5 6 0.00107 mg/mL 5.25 -5.5 9.74 1 2 0 6.48 Å² 6 103.25 m³·mol^-1 39.48 Å³ 3 1 No Yes Yes Yes DB06956 371.8 3 5 7 7 3 2.3 4 0.0286 mg/mL 2.49 -4.1 7.53 1.01 0 5 4 115.31 Å² 4 99.46 m³·mol^-1 35.85 Å³ 3 1 Yes Yes No No DB02960 209.3 3 2 7 4 1 -2.6 6 0.151 mg/mL -2.4 -3.2 3.5 9.9 1 3 3 76.97 Å² 6 69.86 m³·mol^-1 22.92 Å³ 1 1 Yes No No No DB04095 135.1 0 2 0 4 2 1.1 0 3.74 mg/mL -0.28 -1.6 10.05 3.05 0 2 2 57.25 Å² 0 37.54 m³·mol^-1 12.41 Å³ 2 1 Yes No No No DB02822 187.0 1 1 2 1 1 1.7 1 3.01 mg/mL 1.97 -1.8 14.98 -2.8 0 1 1 20.23 Å² 1 40.5 m³·mol^-1 15.35 Å³ 1 1 Yes No Yes No DB04409 365.3 3 9 6 9 2 -0.5 3 0.356 mg/mL 0.51 -3.1 -3.3 -3 9 0 171.6 Å² 3 71.01 m³·mol^-1 30.31 Å³ 2 1 Yes Yes No No DB02848 422.5 2 4 9 7 4 3.9 8 0.00312 mg/mL 3.86 -5.1 13.63 4.61 0 7 2 89.39 Å² 8 116.14 m³·mol^-1 46.55 Å³ 4 1 Yes Yes No Yes DB04220 936.1 4 9 12 18 6 4.8 8 0.016 mg/mL 2.13 -4.8 6.78 9.13 0 15 4 237 Å² 9 249.77 m³·mol^-1 97.82 Å³ 6 0 No No No Yes DB02416 395.2 5 5 5 9 3 -1.0 2 4.86 mg/mL -0.64 -1.9 12.54 7.83 1 9 5 136.99 Å² 2 98.65 m³·mol^-1 30.18 Å³ 3 1 Yes No No No DB01633 506.4 10 10 17 15 3 -5.8 7 258.0 mg/mL -5.6 -0.29 10.98 -3 0 15 10 248.45 Å² 7 99.06 m³·mol^-1 46.71 Å³ 3 0 No No No Yes DB13143 286.4 1 2 6 3 2 4.7 5 0.00102 mg/mL 4.72 -5.4 4.53 -4.8 -1 3 1 46.53 Å² 5 83.11 m³·mol^-1 32.23 Å³ 2 1 Yes Yes No No DB07217 300.4 1 2 3 3 3 4.3 3 0.00309 mg/mL 4.6 -5 7.76 -5 0 2 1 52.89 Å² 2 81.22 m³·mol^-1 30.86 Å³ 3 1 Yes Yes No No DB04712 305.3 5 5 8 7 3 -0.9 4 6.65 mg/mL -1.2 -1.7 12.33 4.86 0 6 5 110.77 Å² 4 80 m³·mol^-1 32.26 Å³ 3 1 Yes No No No DB02211 185.3 0 0 3 1 2 2.3 3 0.0365 mg/mL 2.69 -3.7 8.46 1 1 0 3.24 Å² 2 59.76 m³·mol^-1 21.69 Å³ 2 1 Yes Yes Yes No DB13845 325.4 0 1 10 3 2 4.2 10 0.0111 mg/mL 4.38 -4.5 16.33 8.53 1 3 0 29.54 Å² 10 99.76 m³·mol^-1 38.46 Å³ 2 1 Yes Yes Yes No DB08403 349.4 4 4 13 7 1 1.2 9 0.0684 mg/mL 1.05 -3.7 8.9 -0.71 0 4 4 107.53 Å² 9 94.08 m³·mol^-1 36.94 Å³ 1 1 Yes Yes No No DB02608 254.2 3 5 7 7 1 -0.4 4 2.97 mg/mL -0.4 -1.9 12.56 -1.7 0 5 3 112.7 Å² 5 62.22 m³·mol^-1 24.23 Å³ 1 1 Yes No No No DB04410 135.2 1 0 3 1 1 1.6 3 1.22 mg/mL 1.83 -2 10.05 1 1 1 26.02 Å² 3 43.89 m³·mol^-1 16.41 Å³ 1 1 Yes No Yes No DB08993 685.7 15 10 15 23 2 -7.3 9 2.56 mg/mL -12 -2.4 8.71 10.52 3 15 15 392.86 Å² 10 161.87 m³·mol^-1 65.92 Å³ 2 0 No No No No DB07897 175.3 3 2 11 3 0 1.0 9 6.03 mg/mL 0.89 -1.5 14.6 9.5 1 3 3 52.49 Å² 9 50 m³·mol^-1 22.08 Å³ 0 1 Yes Yes No No DB04610 313.4 3 3 5 7 3 2.3 4 0.176 mg/mL 1.22 -3.2 10.92 3.65 0 6 4 112.1 Å² 4 96.28 m³·mol^-1 32.9 Å³ 3 1 Yes Yes No No DB04026 141.2 1 1 1 2 2 0.7 0 645.0 mg/mL 0.034 0.66 15.16 9.7 1 2 1 23.47 Å² 0 40.59 m³·mol^-1 16.12 Å³ 2 1 Yes No Yes No DB14625 414.5 1 5 5 6 4 1.9 4 0.0168 mg/mL 2.46 -4.4 12.46 -3.9 0 5 1 97.74 Å² 4 111.19 m³·mol^-1 44.17 Å³ 4 1 Yes Yes No No DB02639 338.3 4 5 7 8 3 -1.0 3 5.11 mg/mL -0.49 -1.8 12.2 -3 0 7 4 125.68 Å² 3 79.96 m³·mol^-1 32.91 Å³ 3 1 Yes No No No DB03218 264.2 6 6 9 9 1 -2.4 2 86.2 mg/mL -3.6 -0.49 11.33 -3 0 7 6 148.35 Å² 2 55.27 m³·mol^-1 23.93 Å³ 1 1 No No No No DB14197 149.6 0 1 0 2 1 3.1 0 50.0 mg/mL 1.35 -0.48 -6.9 0 1 0 20.31 Å² 0 44.52 m³·mol^-1 13.12 Å³ 1 1 Yes No Yes No DB07522 370.5 3 3 8 5 3 2.6 7 0.0115 mg/mL 2.17 -4.5 10.11 8.98 1 4 3 92.42 Å² 6 102.51 m³·mol^-1 39.57 Å³ 3 1 Yes Yes No Yes DB13538 286.3 0 2 6 5 2 3.0 6 0.0169 mg/mL 3.08 -4.2 -4.9 0 3 0 61.83 Å² 6 75.46 m³·mol^-1 28.79 Å³ 2 1 Yes Yes No No DB08849 129.2 1 2 0 3 1 -1.2 1 188.0 mg/mL -2.4 0.16 3.79 10.24 0 3 2 49.33 Å² 1 32.92 m³·mol^-1 13.19 Å³ 1 1 Yes No No No DB04653 557.7 4 5 20 9 2 5.3 16 0.00384 mg/mL 4.78 -5.2 9.5 -3.1 0 5 4 133.83 Å² 16 148.28 m³·mol^-1 59.42 Å³ 2 0 No No No No DB07306 283.8 1 2 5 5 2 2.6 4 0.137 mg/mL 1.66 -3.3 5.45 0 3 1 54.46 Å² 4 75.31 m³·mol^-1 29.74 Å³ 2 1 Yes Yes No No DB13412 340.4 2 5 13 8 1 0.0 11 1.64 mg/mL -0.76 -2.3 9.44 8.38 1 6 2 109.19 Å² 11 86.94 m³·mol^-1 35.65 Å³ 1 1 Yes No No No DB06918 249.3 1 0 2 3 3 3.0 1 0.00584 mg/mL 3.07 -4.6 14.55 11.17 1 2 3 65.66 Å² 2 88.87 m³·mol^-1 28.78 Å³ 3 1 Yes Yes No No DB04606 613.7 5 5 19 13 3 1.0 16 0.0132 mg/mL -0.34 -4.7 9.67 11.38 1 8 7 222.35 Å² 16 172.77 m³·mol^-1 64.89 Å³ 3 0 No No No Yes DB03606 275.3 1 1 4 4 3 2.2 4 0.0672 mg/mL 1.96 -3.6 14.28 -1.9 0 3 1 47.56 Å² 4 76.16 m³·mol^-1 30.34 Å³ 3 1 Yes Yes No No DB08268 319.4 1 3 3 6 4 4.0 3 0.0173 mg/mL 2.83 -4.3 11.09 4.07 0 4 3 96.16 Å² 3 94.48 m³·mol^-1 34.6 Å³ 4 1 Yes Yes No No DB02749 254.1 4 8 8 8 1 0.0 4 0.653 mg/mL 0.6 -2.6 1.97 -4 8 4 149.2 Å² 4 55.08 m³·mol^-1 21.35 Å³ 1 1 Yes Yes No No DB07107 370.4 1 2 7 5 4 3.2 7 0.000753 mg/mL 3.09 -5.7 17.11 9.24 1 4 2 76.82 Å² 7 111.74 m³·mol^-1 41.93 Å³ 4 1 Yes Yes No Yes DB02488 271.3 3 4 8 7 1 -1.1 6 4.87 mg/mL -0.54 -1.8 10.08 7.36 1 6 3 116.22 Å² 6 68.94 m³·mol^-1 27.61 Å³ 1 1 Yes No No No DB14014 479.0 1 3 12 7 3 5.2 10 0.000833 mg/mL 5.23 -5.8 14.75 7.13 1 4 1 78.72 Å² 11 128.28 m³·mol^-1 52.14 Å³ 3 0 No Yes No Yes DB04066 164.2 2 3 4 3 1 1.5 1 1.02 mg/mL 1.83 -2.2 3.81 -6 -1 3 2 57.53 Å² 2 45.04 m³·mol^-1 16.43 Å³ 1 1 Yes Yes No No DB09459 150.1 4 6 7 6 0 -1.8 3 161.0 mg/mL -1.8 0.03 2.72 -4.3 -2 6 4 115.06 Å² 3 26.21 m³·mol^-1 11.33 Å³ 0 1 Yes No No No DB03540 110.2 0 1 0 1 2 1.0 0 8.51 mg/mL 1.41 -1.1 -7.4 0 1 0 17.07 Å² 0 30.97 m³·mol^-1 12.19 Å³ 2 1 Yes No Yes No DB14221 465.0 2 5 7 6 4 2.7 5 0.00787 mg/mL 3.29 -4.8 13.52 -3.3 0 5 2 100.9 Å² 5 121.01 m³·mol^-1 48.36 Å³ 4 1 Yes Yes No No DB03676 241.1 2 3 5 4 0 -2.3 4 6.46 mg/mL -3.3 -1.6 1.67 9.05 0 4 2 80.39 Å² 4 40.77 m³·mol^-1 19.55 Å³ 0 1 Yes No No No DB02540 482.4 5 9 14 12 3 2.1 10 0.77 3.37 2.91 -3 11 6 208.48 Å² 10 121.68 m³·mol^-1 45.7 Å³ 3 0 No No No Yes DB04125 507.6 2 4 9 9 4 1.8 6 0.0295 mg/mL 0.75 -4.2 10.02 11.47 1 6 3 136.66 Å² 6 148.37 m³·mol^-1 53.17 Å³ 4 1 No No No Yes DB03309 207.3 2 3 5 4 1 -1.2 4 3.97 mg/mL -0.59 -1.7 -1.1 9.88 0 4 2 66.4 Å² 4 50.39 m³·mol^-1 21.87 Å³ 1 1 Yes No No No DB03490 233.3 0 2 1 3 4 2.4 1 0.0949 mg/mL 2.78 -3.4 8.81 4.91 0 2 1 41.57 Å² 1 71.05 m³·mol^-1 25.68 Å³ 4 1 Yes Yes No No DB03366 68.1 0 1 0 2 1 0.0 0 538.0 mg/mL -0.15 0.9 13.4 6.97 0 1 1 28.68 Å² 0 19.01 m³·mol^-1 6.56 Å³ 1 1 Yes No Yes No DB08681 315.8 1 1 7 4 1 4.1 6 0.00268 mg/mL 4.87 -5.1 10.65 -2.1 0 2 1 47.56 Å² 6 85.7 m³·mol^-1 32.62 Å³ 1 1 Yes Yes No No DB13360 323.5 0 0 4 2 4 5.4 3 0.000373 mg/mL 5.87 -5.9 0.076 0 1 0 12.47 Å² 3 98.65 m³·mol^-1 36.51 Å³ 4 1 No No Yes No DB04306 282.4 2 2 2 4 3 3.2 2 0.01 mg/mL 3.74 -4.4 16.67 6.59 0 4 2 77.82 Å² 2 86.19 m³·mol^-1 30.17 Å³ 3 1 Yes Yes No No DB04577 175.3 1 0 2 1 2 2.6 2 0.06 mg/mL 2.56 -3.5 9.47 1 1 1 26.02 Å² 2 55.56 m³·mol^-1 21.01 Å³ 2 1 Yes Yes Yes No DB03464 347.2 5 8 8 12 3 -3.8 4 13.3 mg/mL -4.5 -1.4 1.23 3.38 -2 10 6 196.93 Å² 4 75.04 m³·mol^-1 29.88 Å³ 3 1 No No No No DB03353 243.3 3 2 6 5 2 -0.1 5 -1.1 4.06 10.86 0 5 3 87.71 Å² 5 62.23 m³·mol^-1 25.53 Å³ 2 1 Yes No No No DB01554 276.4 2 2 2 2 4 2.8 0 0.0566 mg/mL 2.65 -3.7 17.52 -0.82 0 2 2 40.46 Å² 0 80.85 m³·mol^-1 33.3 Å³ 4 1 Yes Yes No No DB13243 260.3 4 5 6 7 2 -1.6 3 5.85 mg/mL -2 -1.6 12.55 -1.4 0 6 4 125.9 Å² 3 56.53 m³·mol^-1 24.08 Å³ 2 1 Yes No No No DB03510 428.2 6 11 12 15 3 -4.5 6 3.37 mg/mL -3.4 -2.1 0.69 2.12 -4 12 6 226.81 Å² 6 82.22 m³·mol^-1 33.76 Å³ 3 0 No No No Yes DB01929 241.6 3 4 0 7 2 2.6 1 1.37 mg/mL 0.81 -2.2 17.16 4.98 0 7 3 137.98 Å² 1 61.6 m³·mol^-1 21.35 Å³ 2 1 Yes Yes No No DB13507 340.4 1 2 7 4 3 3.2 6 0.000537 mg/mL -0.97 -5.8 11.05 -4.5 1 2 1 46.53 Å² 6 109.4 m³·mol^-1 37.74 Å³ 3 1 Yes No No Yes DB13802 186.2 2 2 2 3 2 0.2 0 79.2 mg/mL 0.2 -0.37 13.61 -3.3 0 3 2 49.69 Å² 0 48.58 m³·mol^-1 20.2 Å³ 2 1 Yes Yes No No DB13313 211.2 3 3 6 5 1 0.4 4 2.15 mg/mL 0.62 -2 9.29 6.97 1 4 3 92.78 Å² 4 53.85 m³·mol^-1 21.25 Å³ 1 1 Yes Yes No No DB04151 169.2 2 3 4 5 1 -3.2 3 6.93 mg/mL -3.1 -1.4 1.92 9.25 0 4 2 81.14 Å² 3 42.39 m³·mol^-1 17.11 Å³ 1 1 Yes No No No DB07029 388.4 0 3 5 8 5 3.8 5 0.037 mg/mL 3.22 -4 6.43 0 5 0 80.52 Å² 5 113.77 m³·mol^-1 38.46 Å³ 5 1 Yes Yes No No DB07463 335.5 2 3 8 6 3 1.2 7 0.0861 mg/mL 1.66 -3.6 13.47 8.66 1 5 3 91.06 Å² 7 96.44 m³·mol^-1 37.74 Å³ 3 1 Yes Yes No Yes DB07644 314.8 2 2 3 5 3 3.3 3 0.0182 mg/mL 3.63 -4.2 16.54 7.59 1 5 2 87.05 Å² 3 88.76 m³·mol^-1 32.39 Å³ 3 1 Yes Yes No No DB03528 267.2 4 6 5 9 3 -1.9 2 14.0 mg/mL -2.1 -1.3 12.45 4.99 0 8 4 139.54 Å² 2 63.2 m³·mol^-1 25.1 Å³ 3 1 Yes No No No DB04485 242.2 2 4 4 7 2 1.3 2 66.8 mg/mL -1.1 -0.56 9.96 -3 0 5 3 99.1 Å² 2 55.41 m³·mol^-1 23.06 Å³ 2 1 Yes No No No DB13414 214.3 2 2 5 3 2 2.0 4 0.94 mg/mL 1.92 -2.4 14.1 6.61 0 3 2 45.15 Å² 4 64.98 m³·mol^-1 23.69 Å³ 2 1 Yes Yes No No DB11368 172.6 1 1 4 2 1 1.8 3 5.2 mg/mL 1.73 -1.5 15.1 -2.8 0 2 1 29.46 Å² 3 43.62 m³·mol^-1 17.22 Å³ 1 1 Yes Yes Yes No DB14121 112.1 0 1 0 2 1 1.1 0 26.6 mg/mL 1.24 -0.62 -6.8 0 1 0 26.3 Å² 0 30.42 m³·mol^-1 11.23 Å³ 1 1 Yes No Yes No DB14583 370.5 0 3 3 4 4 2.8 3 0.00231 mg/mL 3.64 -5.2 17.46 -4.7 0 3 0 60.44 Å² 3 102.95 m³·mol^-1 41.79 Å³ 4 1 Yes Yes No No DB04274 240.3 1 2 2 3 3 2.5 1 0.111 mg/mL 2.79 -3.3 7.8 -4.9 0 3 1 46.53 Å² 1 67.33 m³·mol^-1 25.37 Å³ 3 1 Yes Yes No No DB02830 446.5 4 4 12 9 4 1.0 9 0.0616 mg/mL 1.72 -3.9 13.08 3.53 0 4 4 127.2 Å² 9 126.56 m³·mol^-1 47.88 Å³ 4 1 Yes Yes No Yes DB13494 227.3 3 2 7 5 1 0.2 5 10.7 mg/mL -0.38 -1.3 8.97 9.68 1 5 3 70.95 Å² 5 60.18 m³·mol^-1 23.84 Å³ 1 1 Yes Yes No No DB13860 138.1 2 3 3 3 1 1.6 1 11.3 mg/mL 1.98 -1.1 2.79 -6.3 -1 3 2 57.53 Å² 1 35.3 m³·mol^-1 12.82 Å³ 2 1 Yes No No No DB03749 270.3 2 4 5 6 3 1.7 3 0.436 mg/mL 2.58 -2.8 8.74 5.79 0 4 4 97.82 Å² 3 75.83 m³·mol^-1 27.64 Å³ 3 1 Yes Yes No No DB06862 277.3 3 5 8 6 1 0.9 5 0.659 mg/mL 1.21 -2.6 2.44 -6.4 -1 5 4 103.7 Å² 4 64.82 m³·mol^-1 25.65 Å³ 1 1 Yes Yes No No DB04249 562.7 2 8 8 8 5 6.3 8 0.00449 mg/mL -0.9 -5.2 3.56 9.12 0 8 2 115.18 Å² 6 174.7 m³·mol^-1 66.32 Å³ 5 1 No No No Yes DB07037 262.3 3 4 5 7 2 1.0 4 1.19 mg/mL 0.12 -2.3 12.44 9.2 1 6 3 116.99 Å² 5 71.41 m³·mol^-1 26.28 Å³ 2 1 Yes Yes No No DB06972 408.3 0 3 3 4 4 4.1 5 0.00705 mg/mL 4.59 -4.8 1.06 0 3 0 67.89 Å² 3 109.32 m³·mol^-1 41.13 Å³ 4 1 Yes Yes No No DB02230 281.3 5 5 5 9 3 -1.3 2 3.54 mg/mL -2.9 -1.9 11.06 7.93 1 7 7 155.99 Å² 2 69.66 m³·mol^-1 27.27 Å³ 3 1 No No No No DB13794 358.5 0 1 8 5 3 3.2 7 0.0218 mg/mL 3.54 -4.2 8.87 1 4 0 42.01 Å² 7 101.13 m³·mol^-1 39.53 Å³ 3 1 Yes Yes No Yes DB13732 195.2 6 5 11 6 0 -3.3 6 240.0 mg/mL -3.4 0.09 12.65 9.11 1 6 6 113.18 Å² 6 44.84 m³·mol^-1 19.52 Å³ 0 1 No No No No DB02623 442.2 6 9 10 16 3 -4.2 6 4.17 mg/mL -3.7 -2 -0.27 2.81 -2 12 7 254.07 Å² 6 87.47 m³·mol^-1 35.69 Å³ 3 0 No No No Yes DB07497 228.3 2 2 5 4 2 0.2 5 0.897 mg/mL 0.16 -2.4 13.59 -1.9 0 2 2 58.2 Å² 5 59.13 m³·mol^-1 23.94 Å³ 2 1 Yes Yes No No DB01930 147.1 2 4 4 4 0 0.5 3 473.0 mg/mL -0.49 0.46 3.96 -2.8 -1 4 2 80.59 Å² 3 44.85 m³·mol^-1 13.98 Å³ 0 1 Yes No No No DB07285 294.3 1 4 7 5 1 1.5 6 1.47 mg/mL 1.2 -2.3 3.46 -4.8 -1 5 1 80.67 Å² 6 61.17 m³·mol^-1 24.99 Å³ 1 1 Yes Yes No No DB14194 204.4 0 0 8 1 0 3.4 6 0.000776 mg/mL 3.94 -5.8 2 -1 0 0 3.24 Å² 12 64.01 m³·mol^-1 24.24 Å³ 0 1 Yes Yes No No DB01414 339.3 2 6 8 9 2 -0.8 6 2.43 mg/mL -1.8 -2.2 3.31 -6.2 -2 6 2 136.8 Å² 6 77.51 m³·mol^-1 31.32 Å³ 2 1 Yes No No No DB07116 327.3 3 4 7 7 3 0.0 4 1.15 mg/mL 1.8 -2.4 1.23 -3.2 -2 5 3 101.15 Å² 4 78.14 m³·mol^-1 31.52 Å³ 3 1 Yes Yes No No DB08668 244.2 2 2 4 8 2 2.0 3 0.0613 mg/mL 0.93 -3.6 4.84 3.36 0 8 4 134.11 Å² 3 84.57 m³·mol^-1 22.67 Å³ 2 1 Yes Yes No No DB04473 164.2 4 4 4 5 1 -2.0 0 827.0 mg/mL -1.9 0.7 11.3 -3.6 0 5 4 90.15 Å² 0 34.38 m³·mol^-1 15.21 Å³ 1 1 Yes No No No DB04592 151.0 1 1 3 1 0 1.1 2 29.4 mg/mL 0.67 -0.71 15.9 -2.4 0 1 1 20.23 Å² 2 29.82 m³·mol^-1 11.37 Å³ 0 1 Yes No Yes No DB03934 628.1 2 4 10 8 8 5.0 7 0.0215 mg/mL 6.58 -4.5 3.79 5.09 -2 8 2 126.16 Å² 8 165.03 m³·mol^-1 65.26 Å³ 5 0 No No No Yes DB08251 342.3 3 7 10 8 2 0.3 7 0.026 mg/mL -0.13 -4.1 3.7 2.92 -2 7 3 133.66 Å² 7 85.96 m³·mol^-1 33.48 Å³ 2 1 Yes Yes No No DB03961 278.1 4 6 5 9 1 -2.8 1 21.4 mg/mL -1.8 -1.1 1.83 -3.1 -2 6 4 142.75 Å² 1 49.08 m³·mol^-1 20.4 Å³ 1 1 Yes No No No DB03996 314.8 1 2 4 4 3 2.9 2 0.0322 mg/mL 3.2 -4 9.4 0.35 0 3 1 52.9 Å² 2 85.49 m³·mol^-1 32.24 Å³ 3 1 Yes Yes No No DB11185 308.3 2 5 6 6 2 2.1 4 0.214 mg/mL 2.8 -3.2 -2.4 -5 -2 6 2 100.9 Å² 4 75.7 m³·mol^-1 29.14 Å³ 2 1 Yes Yes No No DB02520 149.3 0 0 4 1 0 1.6 2 0.186 mg/mL 2.01 -2.9 2 -1 0 1 3.24 Å² 2 45.02 m³·mol^-1 16.14 Å³ 0 1 Yes No Yes No DB03987 340.4 2 3 5 8 3 1.6 5 0.338 mg/mL 1.66 -3 16.08 4.3 0 8 2 112.41 Å² 5 99.84 m³·mol^-1 35.13 Å³ 3 1 Yes Yes No No DB03418 648.5 3 6 11 10 8 5.7 8 0.601 mg/mL 5.31 -3 3.67 -5 -2 6 3 131.62 Å² 8 172.38 m³·mol^-1 71.33 Å³ 8 0 No No No Yes DB13153 222.4 1 1 5 1 1 3.7 4 0.0729 mg/mL 3.91 -3.5 -0.47 0 1 1 20.23 Å² 4 72.19 m³·mol^-1 28.29 Å³ 1 1 Yes Yes Yes No DB01865 320.4 1 2 5 5 3 2.0 3 0.0321 mg/mL 2.29 -4 6.45 0 3 1 64.15 Å² 4 98.01 m³·mol^-1 36.34 Å³ 3 1 Yes Yes No No DB15678 183.3 0 2 8 2 0 5.3 9 8.87e-05 mg/mL 3.73 -6.7 5.02 -1 2 0 40.13 Å² 18 64.96 m³·mol^-1 22.32 Å³ 0 1 Yes Yes No No DB01776 108.1 1 1 1 1 1 1.9 0 25.1 mg/mL 2.18 -0.63 10.13 -5.5 0 1 1 20.23 Å² 0 33.08 m³·mol^-1 11.91 Å³ 1 1 Yes No Yes No DB04617 327.5 2 0 9 3 3 5.1 9 1.95e-06 mg/mL 4.49 -8.3 10.23 2 1 3 53.81 Å² 9 116.15 m³·mol^-1 41.7 Å³ 3 1 Yes Yes No Yes DB03912 358.3 5 6 16 9 0 -2.1 10 0.375 mg/mL -1.7 -3 1.79 -2 -2 6 6 145.19 Å² 10 81.58 m³·mol^-1 34.34 Å³ 0 1 No No No No DB03121 309.4 1 2 6 4 3 3.4 5 0.0101 mg/mL 3.7 -4.5 4.43 -4.8 -1 3 1 51.46 Å² 5 89.57 m³·mol^-1 33.54 Å³ 3 1 Yes Yes No No DB04012 414.5 2 5 9 7 2 2.5 7 0.0655 mg/mL 2.31 -3.8 3.37 -4.9 -1 5 2 103.78 Å² 6 105.21 m³·mol^-1 41.57 Å³ 2 1 Yes Yes No No DB03357 152.1 2 3 4 3 1 0.8 2 16.8 mg/mL 0.9 -0.96 3.75 -4.1 -1 3 2 57.53 Å² 2 38.7 m³·mol^-1 14.66 Å³ 1 1 Yes No No No DB01790 345.3 2 5 3 10 4 -1.5 1 1.5 mg/mL -3.2 -2.4 0.97 3.94 -1 7 3 134.61 Å² 1 74.28 m³·mol^-1 30.69 Å³ 4 1 Yes No No No DB07253 418.9 2 4 5 8 4 3.6 5 0.0222 mg/mL 3.27 -4.3 12.3 5.03 0 8 2 102.44 Å² 5 104.53 m³·mol^-1 39.59 Å³ 4 1 Yes Yes No No DB07248 377.4 1 3 6 8 4 3.3 6 0.0488 mg/mL 2.51 -3.9 13.24 6.22 0 7 1 83.32 Å² 6 114.73 m³·mol^-1 39.2 Å³ 4 1 Yes Yes No Yes DB03416 344.3 3 5 8 8 2 -0.0 6 0.089 mg/mL -5.7 -3.6 1.66 5.51 -1 6 2 125.27 Å² 6 83.15 m³·mol^-1 32.05 Å³ 2 1 Yes No No No DB08187 386.5 3 2 9 6 3 1.7 7 0.0307 mg/mL 1.28 -4.1 15.7 10.46 2 4 3 87.46 Å² 7 110.67 m³·mol^-1 44 Å³ 3 1 Yes Yes No Yes DB08773 242.3 2 2 3 2 3 3.8 1 0.0104 mg/mL 3.89 -4.4 9.18 -5.5 0 2 2 40.46 Å² 1 68.28 m³·mol^-1 25.89 Å³ 3 1 Yes Yes No No DB01509 179.2 1 0 2 3 2 1.4 2 2.83 mg/mL 1.43 -1.8 10.01 1 3 1 44.48 Å² 2 49.47 m³·mol^-1 19.51 Å³ 2 1 Yes Yes No No DB08522 293.3 0 2 4 3 4 3.0 4 0.00743 mg/mL 3.38 -4.6 5.5 0 2 0 30.71 Å² 4 83.69 m³·mol^-1 30.69 Å³ 4 1 Yes Yes Yes No DB14149 358.6 2 3 22 4 0 7.2 20 0.00108 mg/mL 5.97 -5.5 13.62 -3 0 3 2 66.76 Å² 92 103.31 m³·mol^-1 46.63 Å³ 0 0 No No No No DB14505 155.2 2 2 2 7 2 2.7 0 4.68 8.35 -5 0 7 0 92.27 Å² 0 9.64 m³·mol^-1 11.89 Å³ 2 1 Yes No No No DB01837 147.1 1 3 3 5 0 -2.5 4 174.0 mg/mL -3.4 0.07 1.86 8.6 0 4 2 89.62 Å² 4 31.19 m³·mol^-1 13.44 Å³ 0 1 Yes No No No DB04721 488.8 0 1 0 3 3 4.3 0 0.0464 mg/mL 5.18 -4 4.79 0 2 0 21.06 Å² 0 82.29 m³·mol^-1 32.85 Å³ 3 1 No No Yes No DB08003 486.5 4 6 11 10 3 0.2 9 0.0431 mg/mL -0.28 -4 3.96 -1.4 -1 6 4 164.53 Å² 9 122.54 m³·mol^-1 48.93 Å³ 3 1 Yes No No Yes DB08122 329.4 3 3 4 6 3 1.5 3 0.118 mg/mL 1.34 -3.4 10.64 -2.3 0 4 3 87.3 Å² 3 90.99 m³·mol^-1 34.22 Å³ 3 1 Yes Yes No No DB02066 281.3 4 6 6 9 3 -1.5 3 6.14 mg/mL -2 -1.7 11.87 3.32 0 8 5 136.41 Å² 3 69.66 m³·mol^-1 27.48 Å³ 3 1 Yes No No No DB07955 286.1 1 2 6 4 1 1.2 6 0.119 mg/mL 1.49 -3.4 3.14 0 3 1 69.39 Å² 6 65.75 m³·mol^-1 24.82 Å³ 1 1 Yes Yes No No DB04219 281.8 2 6 5 8 0 -2.1 4 -1.9 2.7 -5.7 -2 6 1 130.03 Å² 4 12.48 m³·mol^-1 14.53 Å³ 0 1 Yes No No No DB03389 150.1 4 4 4 5 1 -2.5 0 1220.0 mg/mL -2.3 0.91 11.31 -3.5 0 5 4 90.15 Å² 0 29.96 m³·mol^-1 13.18 Å³ 1 1 Yes No No No DB09234 371.4 1 4 7 8 3 2.5 5 0.258 mg/mL 1.94 -3.2 19.45 -3.3 0 5 1 103.55 Å² 7 100.41 m³·mol^-1 37.67 Å³ 3 1 Yes Yes No Yes DB02882 364.4 1 2 5 4 4 3.6 4 0.000233 mg/mL 3.96 -6.2 7.49 1 4 1 64.16 Å² 5 126.17 m³·mol^-1 40.78 Å³ 4 1 Yes Yes No No DB14105 722.0 3 6 43 10 0 12.1 40 0.000119 mg/mL 10.94 -6.8 1.89 -3 -1 6 2 151.65 Å² 40 194.19 m³·mol^-1 88.81 Å³ 0 0 No No No No DB09231 505.6 1 4 8 9 4 4.4 6 0.00243 mg/mL 4.02 -5.3 19.47 7.89 1 6 1 111.01 Å² 9 141 m³·mol^-1 53.53 Å³ 4 1 No No No Yes DB03354 246.2 4 6 6 8 2 -2.2 2 48.7 mg/mL -3.5 -0.7 12.4 -1.7 0 7 4 129.07 Å² 2 53.94 m³·mol^-1 22.59 Å³ 2 1 Yes No No No DB07680 431.8 3 4 7 5 4 4.4 4 0.00715 mg/mL 4.21 -4.8 1.52 -8.4 -1 4 3 86.63 Å² 4 110.86 m³·mol^-1 40.15 Å³ 4 1 Yes Yes No No DB03666 347.2 2 5 7 12 2 1.2 5 -0.42 1.26 -4.2 -2 8 3 154.83 Å² 5 72.58 m³·mol^-1 29.32 Å³ 2 1 Yes No No No DB04242 138.1 2 3 3 3 1 1.0 1 11.9 mg/mL 1.33 -1.1 4.38 -6.1 -1 3 2 57.53 Å² 1 35.3 m³·mol^-1 12.94 Å³ 1 1 Yes No No No DB02176 259.6 0 1 0 2 0 0.1 1 81.5 mg/mL -0.76 -0.56 -7.2 1 1 0 26.3 Å² 1 11.72 m³·mol^-1 6.86 Å³ 0 1 Yes No Yes No DB06845 371.5 3 2 9 7 3 0.9 6 0.185 mg/mL 0.44 -3.3 15.31 11.49 2 5 4 111.31 Å² 7 115.18 m³·mol^-1 41.82 Å³ 3 1 Yes Yes No Yes DB07548 432.4 2 5 9 8 3 2.2 8 0.0246 mg/mL 0.75 -4.2 11.66 3.12 0 6 2 99.58 Å² 8 104.66 m³·mol^-1 39.86 Å³ 3 1 Yes Yes No Yes DB07574 431.5 1 2 8 7 3 -1.9 6 0.00629 mg/mL 1.69 -4.8 9.45 -2.8 0 6 2 83.09 Å² 6 119.2 m³·mol^-1 44.95 Å³ 3 1 Yes Yes No Yes DB03986 282.3 4 5 5 9 3 -2.1 2 8.28 mg/mL -7.3 -1.6 8.87 -0.96 1 7 5 141.39 Å² 2 68.63 m³·mol^-1 27.15 Å³ 3 1 Yes No No No DB00546 351.8 0 2 3 5 4 2.7 3 0.0672 mg/mL 2.24 -3.7 18.38 6.66 0 4 0 46.31 Å² 3 112.31 m³·mol^-1 37.15 Å³ 4 1 Yes Yes No No DB07784 429.4 3 6 9 10 4 0.3 6 0.604 mg/mL 0.4 -2.8 3.47 -1.1 -1 6 3 142.11 Å² 6 106 m³·mol^-1 42.89 Å³ 4 1 Yes Yes No Yes DB08457 481.3 0 1 6 4 3 5.9 6 0.0174 mg/mL 4.76 -4.4 9.97 -3.3 0 2 1 51.47 Å² 6 117.39 m³·mol^-1 43.95 Å³ 3 1 Yes No No Yes DB13233 255.7 1 1 5 3 1 2.8 5 0.0377 mg/mL 2.88 -3.8 7.34 1 2 1 52.32 Å² 5 68.5 m³·mol^-1 26.99 Å³ 1 1 Yes Yes No No DB02127 180.2 0 1 4 3 0 1.0 4 12.8 mg/mL 1.41 -1.2 -7.9 0 1 0 35.53 Å² 4 44.48 m³·mol^-1 18.53 Å³ 0 1 Yes Yes Yes No DB03911 150.1 4 4 4 5 1 -2.5 0 1220.0 mg/mL -2.3 0.91 11.31 -3.5 0 5 4 90.15 Å² 0 29.96 m³·mol^-1 13.29 Å³ 1 1 Yes No No No DB02674 230.3 3 3 5 5 2 -0.0 4 2.22 mg/mL -0.13 -2 4.33 -1.9 -1 3 3 78.43 Å² 4 55.45 m³·mol^-1 22.64 Å³ 2 1 Yes Yes No No DB07863 276.7 1 3 3 5 2 3.2 2 0.00501 mg/mL 3.61 -4.7 11.31 -4.3 0 3 1 74.92 Å² 3 73.72 m³·mol^-1 26.14 Å³ 2 1 Yes Yes No No DB01674 362.4 4 5 9 8 3 -1.7 6 0.316 mg/mL -1.6 -3.1 3.81 7.55 0 6 5 137.39 Å² 6 90.1 m³·mol^-1 35.12 Å³ 3 1 Yes No No Yes DB07181 352.4 2 1 5 3 3 3.4 5 0.00117 mg/mL 3.96 -5.5 14.64 9.51 1 2 2 69.11 Å² 5 98.22 m³·mol^-1 35.67 Å³ 3 1 Yes Yes No No DB13739 406.5 1 4 9 8 3 1.6 8 0.0867 mg/mL 1.09 -3.7 11.85 -2.8 0 4 1 102.01 Å² 8 99.55 m³·mol^-1 41.56 Å³ 3 1 Yes Yes No Yes DB01946 398.5 2 2 5 6 5 2.0 5 0.0318 mg/mL 1.69 -4.1 9.61 10.41 1 3 2 82.05 Å² 5 117.04 m³·mol^-1 43.82 Å³ 5 1 Yes Yes No No DB03628 229.2 3 4 6 5 1 0.3 3 1.32 mg/mL 1.58 -2.2 0.34 -7.1 -2 4 3 86.63 Å² 3 56.99 m³·mol^-1 21.52 Å³ 1 1 Yes Yes No No DB07675 419.5 1 2 10 6 4 4.9 9 0.00985 mg/mL 5.02 -4.6 3.73 -4.1 -1 5 1 68.23 Å² 9 117.08 m³·mol^-1 44.68 Å³ 4 1 No Yes No Yes DB01490 162.2 1 0 1 3 2 0.7 1 0.792 mg/mL 1.46 -2.3 19.48 7.49 1 3 1 47.61 Å² 1 45.75 m³·mol^-1 16.97 Å³ 2 1 Yes Yes No No DB04699 86.1 0 1 0 2 1 0.1 0 238.0 mg/mL 0.15 0.44 -7 0 1 0 26.3 Å² 0 20.31 m³·mol^-1 8.23 Å³ 1 1 Yes No Yes No DB04320 137.0 1 1 2 1 0 0.6 1 66.8 mg/mL 0.61 -0.31 14.09 -3.2 0 1 1 20.23 Å² 1 24.96 m³·mol^-1 9.45 Å³ 0 1 Yes No Yes No DB03114 298.3 1 3 7 5 2 2.6 6 0.65 mg/mL 3.22 -2.7 1.37 -7.3 -1 3 1 72.83 Å² 6 75.72 m³·mol^-1 29.55 Å³ 2 1 Yes Yes No No DB13817 237.1 2 2 5 4 0 1.7 3 0.976 mg/mL 1.39 -2.4 10.91 -7.5 0 2 2 72.19 Å² 3 48.7 m³·mol^-1 19.68 Å³ 0 1 Yes Yes No No DB13779 263.1 3 0 5 5 1 2.0 6 0.392 mg/mL 1.61 -2.8 11.22 1 5 4 83.16 Å² 5 95.32 m³·mol^-1 24.99 Å³ 1 1 Yes Yes No No DB02264 274.2 5 8 8 10 1 -2.7 3 78.2 mg/mL -4.5 -0.54 -2.1 -3.7 -2 9 5 170.82 Å² 3 45.78 m³·mol^-1 21.39 Å³ 1 1 Yes No No No DB02966 217.2 2 4 4 7 1 -1.9 3 3.83 mg/mL -3.8 -1.8 1.72 8.56 0 5 3 112.73 Å² 3 44.85 m³·mol^-1 17.72 Å³ 1 1 Yes No No No DB07591 239.3 2 3 5 5 2 1.4 2 0.288 mg/mL 1.29 -2.9 9.93 -0.16 0 3 2 71.09 Å² 3 60.53 m³·mol^-1 24.35 Å³ 2 1 Yes Yes No No DB03629 263.1 3 6 7 8 1 -2.0 4 2.66 mg/mL -0.75 -2 1.66 0.029 -2 6 3 129.52 Å² 4 58.96 m³·mol^-1 21.82 Å³ 1 1 Yes No No No DB07830 392.4 1 1 4 5 4 2.3 4 0.113 mg/mL 2.47 -3.5 8.86 1 4 1 64.79 Å² 4 95.12 m³·mol^-1 37.48 Å³ 4 1 Yes Yes No No DB02428 173.2 1 3 2 3 2 2.0 1 0.76 mg/mL 1.01 -2.4 1.07 4.89 -1 3 1 50.19 Å² 1 46.86 m³·mol^-1 17.27 Å³ 2 1 Yes Yes No No DB04553 102.1 1 3 3 3 0 0.1 1 79.2 mg/mL 0.77 -0.11 3.19 -9.7 -1 3 1 54.37 Å² 2 22.62 m³·mol^-1 9.2 Å³ 0 1 Yes No No No DB01842 507.2 7 12 14 18 3 -5.7 8 4.61 mg/mL -5.1 -2 0.81 4.94 -4 14 7 279.13 Å² 8 95.81 m³·mol^-1 39.08 Å³ 3 0 No No No Yes DB02945 194.1 5 6 6 7 1 -2.3 1 295.0 mg/mL -2.6 0.18 3.21 -3.7 -1 7 5 127.45 Å² 1 35.79 m³·mol^-1 16.23 Å³ 1 1 Yes No No No DB08517 286.3 2 3 4 5 3 2.7 2 0.0883 mg/mL 2.98 -3.5 8.62 -4.6 0 5 2 75.99 Å² 2 75.77 m³·mol^-1 29.41 Å³ 3 1 Yes Yes No No DB08678 201.2 2 3 4 4 1 1.1 3 1.3 mg/mL 1.42 -2.2 -0.95 -9.8 -1 3 2 66.4 Å² 2 49.62 m³·mol^-1 19.85 Å³ 1 1 Yes Yes No No DB04459 215.0 0 1 0 2 2 2.3 0 0.0697 mg/mL 2.88 -3.5 -7.1 0 1 0 26.3 Å² 0 61.05 m³·mol^-1 18.65 Å³ 2 1 Yes No Yes No DB08166 328.8 2 2 0 5 4 1.6 1 0.141 mg/mL 0.78 -3.4 11.84 9.93 1 3 2 69.85 Å² 0 89.12 m³·mol^-1 34.45 Å³ 4 1 Yes Yes No No DB02254 397.3 3 5 8 8 2 0.4 7 0.0178 mg/mL -2.5 -4.4 1.71 0.71 -1 6 1 128.1 Å² 7 83.04 m³·mol^-1 32.29 Å³ 2 1 Yes No No No DB07806 441.5 4 4 11 7 3 0.1 8 0.00532 mg/mL 0.25 -4.9 2.89 6.19 -1 5 4 107.53 Å² 8 118.94 m³·mol^-1 46.01 Å³ 3 1 Yes Yes No Yes DB04393 255.1 1 1 3 2 2 4.3 2 0.0327 mg/mL 4.38 -3.9 7.7 -6.7 0 1 1 29.46 Å² 2 63.89 m³·mol^-1 23.88 Å³ 2 1 Yes Yes Yes No DB06864 240.2 3 6 8 6 1 -0.3 4 2.73 mg/mL -0.32 -1.9 3.63 -3.1 -2 6 3 111.9 Å² 5 57.88 m³·mol^-1 22.36 Å³ 1 1 Yes Yes No No DB07015 339.4 1 4 4 7 4 0.4 2 1.27 mg/mL -0.21 -2.4 8.32 1 5 1 92.42 Å² 2 91.6 m³·mol^-1 36.19 Å³ 4 1 Yes Yes No No DB07808 241.2 2 3 5 4 2 0.9 3 0.728 mg/mL 1.5 -2.5 3.52 -4.5 -1 3 2 66.4 Å² 3 54.99 m³·mol^-1 20.46 Å³ 2 1 Yes Yes No No DB04495 579.6 4 6 14 10 4 2.7 10 0.000664 mg/mL 2.91 -5.9 1.79 -1.9 -2 6 4 145.27 Å² 10 153.47 m³·mol^-1 58.19 Å³ 4 1 No No No Yes DB01518 367.5 0 1 9 4 3 3.8 9 0.00673 mg/mL 4.13 -4.7 8.11 1 3 0 38.77 Å² 9 108.14 m³·mol^-1 41.89 Å³ 3 1 Yes Yes Yes Yes DB11192 136.1 4 5 7 5 0 -2.1 3 488.0 mg/mL -2.1 0.55 3.4 -3 -1 5 4 97.99 Å² 3 26.35 m³·mol^-1 11.61 Å³ 0 1 Yes No No No DB04298 495.7 3 3 9 5 4 7.3 7 0.000414 mg/mL 6.72 -6.1 7.15 3.86 0 4 3 92.78 Å² 7 145.74 m³·mol^-1 55.69 Å³ 4 1 No No No Yes DB06734 816.0 5 8 17 14 3 5.8 9 0.00584 mg/mL 5.04 -5.2 4.93 -0.73 -1 11 5 207.38 Å² 12 222.85 m³·mol^-1 87.47 Å³ 3 0 No No No Yes DB13245 240.4 0 0 5 2 0 1.6 3 0.0437 mg/mL 2.73 -3.7 0 0 0 6.48 Å² 3 69.24 m³·mol^-1 23.96 Å³ 0 1 Yes Yes Yes No DB14143 551.0 0 0 34 1 0 17.9 34 3.19e-06 mg/mL 11.12 -8.3 1 0 0 0 Å² 34 192.48 m³·mol^-1 81.49 Å³ 0 0 No No No No DB04451 144.2 1 2 2 4 1 -2.6 0 646.0 mg/mL -2.9 0.65 3.77 7.29 0 3 1 43.78 Å² 0 37.16 m³·mol^-1 14.9 Å³ 1 1 Yes No No No DB07400 419.5 4 3 15 9 2 1.2 12 0.295 mg/mL 0.51 -3.2 12.27 10.2 1 5 4 125.79 Å² 12 124.01 m³·mol^-1 46.08 Å³ 2 1 Yes Yes No No DB07820 330.4 0 2 6 5 2 5.6 6 0.0463 mg/mL 3.8 -3.8 10.23 -3.9 0 3 1 58.64 Å² 6 95.49 m³·mol^-1 37.22 Å³ 2 1 Yes Yes No No DB06996 359.5 3 2 9 7 2 0.8 6 0.128 mg/mL 0.47 -3.4 15.36 11.48 2 5 4 125.3 Å² 7 112.16 m³·mol^-1 40.41 Å³ 2 1 Yes Yes No No DB02316 450.3 2 4 12 6 3 5.0 10 0.000823 mg/mL 5.54 -5.7 3.31 -4.9 -2 5 2 88.76 Å² 10 114.6 m³·mol^-1 46.03 Å³ 3 1 No Yes No Yes DB08471 359.5 0 3 5 5 4 2.9 4 0.0825 mg/mL 3.45 -3.6 -2 0 3 0 59.23 Å² 4 105.03 m³·mol^-1 38.34 Å³ 4 1 Yes Yes No No DB07926 379.5 4 4 14 8 1 1.2 10 0.0717 mg/mL 0.89 -3.7 8.9 -0.71 0 5 4 116.76 Å² 10 100.55 m³·mol^-1 40.17 Å³ 1 1 Yes Yes No No DB14531 60.0 0 3 0 3 0 1.4 0 756.0 mg/mL 0.25 0.9 6.05 -1 3 0 63.19 Å² 0 31.17 m³·mol^-1 3.52 Å³ 0 1 Yes No No No DB03994 61.1 2 1 2 2 0 -1.4 1 849.0 mg/mL -1.3 1.14 15.61 9.55 1 2 2 46.25 Å² 1 16.21 m³·mol^-1 6.63 Å³ 0 1 Yes No No No DB14128 663.4 8 12 17 21 5 -5.9 11 2.14 mg/mL -11 -2.5 1.86 6.4 -1 16 8 322.08 Å² 11 151.81 m³·mol^-1 58.5 Å³ 5 0 No No No Yes DB04506 883.2 0 8 23 10 6 12.9 22 0.000106 mg/mL 13.93 -7 11.75 4.7 0 8 0 138.3 Å² 23 262.97 m³·mol^-1 106.95 Å³ 6 0 No No No Yes DB02426 786.8 6 13 20 19 5 0.8 14 2.17 mg/mL -1.5 -2.6 -2.3 -0.69 -4 16 6 296.25 Å² 14 168.79 m³·mol^-1 75.01 Å³ 5 0 No No No Yes DB03408 250.3 4 5 11 7 0 -3.8 7 2.62 mg/mL -3.8 -2 1.91 9.24 -1 6 5 129.72 Å² 7 56.31 m³·mol^-1 23.36 Å³ 0 1 Yes No No No DB01480 423.5 2 2 6 5 7 2.9 4 0.0582 mg/mL 2.13 -3.9 10.35 9.54 1 5 2 62.16 Å² 4 119.33 m³·mol^-1 46.88 Å³ 7 1 Yes Yes No No DB02868 826.4 1 4 9 12 10 5.9 8 0.00934 mg/mL 5.72 -5 14.41 8.97 2 8 2 127.88 Å² 8 226.28 m³·mol^-1 89.63 Å³ 10 0 No No No Yes DB13578 236.3 2 1 7 4 1 1.9 7 0.207 mg/mL 2.03 -3.1 9.67 1 3 2 64.35 Å² 7 69.25 m³·mol^-1 27.02 Å³ 1 1 Yes Yes No No DB03113 188.0 3 5 7 6 0 -1.5 4 9.02 mg/mL -0.75 -1.3 0.5 -3 5 3 104.06 Å² 4 29.56 m³·mol^-1 12.6 Å³ 0 1 Yes No No No DB04169 192.2 2 2 0 6 2 2.7 0 4.04 mg/mL -0.89 -1.7 13.95 2.8 0 4 4 110.24 Å² 0 52.02 m³·mol^-1 17.82 Å³ 2 1 Yes No No No DB08750 367.4 3 1 3 6 4 1.0 2 0.0787 mg/mL 1.72 -3.7 11.7 9.37 1 5 3 96.74 Å² 2 103.87 m³·mol^-1 39.06 Å³ 4 1 Yes Yes No No DB02569 384.2 3 7 9 12 2 -0.5 6 4.53 mg/mL -0.78 -1.9 1.77 -4.2 -2 8 4 171.93 Å² 6 77.06 m³·mol^-1 30.35 Å³ 2 1 Yes No No No DB08200 304.4 1 2 9 3 1 4.7 8 0.0384 mg/mL 4.58 -3.9 1.93 -1 2 1 46.53 Å² 8 84.04 m³·mol^-1 35.31 Å³ 1 1 Yes Yes No No DB02453 172.8 3 3 3 3 0 -1.4 0 -1.6 18.37 -0.85 0 3 3 60.69 Å² 0 7.69 m³·mol^-1 5.76 Å³ 0 1 Yes No No No DB08547 430.5 1 5 7 6 4 2.6 6 0.0085 mg/mL 3.11 -4.7 4.22 -4.8 -1 5 1 97.74 Å² 6 114.34 m³·mol^-1 46.94 Å³ 4 1 Yes Yes No Yes DB13753 349.5 0 1 7 3 3 5.4 7 0.00741 mg/mL 5 -4.7 8.73 1 2 0 29.54 Å² 7 99.73 m³·mol^-1 40.42 Å³ 3 1 Yes Yes Yes Yes DB04487 145.2 1 2 3 3 0 -0.2 4 35.0 mg/mL -1.4 -0.62 2.42 10.58 0 3 2 49.33 Å² 4 38.95 m³·mol^-1 16.09 Å³ 0 1 Yes No No No DB02823 140.0 3 5 5 5 0 -2.0 2 25.1 mg/mL -1.6 -0.75 1.64 -2 5 3 94.83 Å² 2 23.63 m³·mol^-1 9.63 Å³ 0 1 Yes No No No DB04549 344.3 2 3 5 5 2 1.5 4 0.0127 mg/mL 1.81 -4.4 9.95 -1.3 0 3 2 89.26 Å² 4 77.45 m³·mol^-1 30.06 Å³ 2 1 Yes Yes No No DB02522 168.0 3 6 6 6 0 -2.1 2 18.8 mg/mL -1.3 -0.95 1.64 -10 -2 6 3 111.9 Å² 3 28.98 m³·mol^-1 11.91 Å³ 0 1 Yes No No No DB07365 215.2 2 2 4 3 2 -0.1 3 0.221 mg/mL -0.19 -3 2.61 9.42 0 3 2 63.32 Å² 3 61.57 m³·mol^-1 22.6 Å³ 2 1 Yes Yes No No DB03191 131.1 2 2 4 4 1 -3.3 3 457.0 mg/mL -3.3 0.54 2.08 9.45 0 4 2 75.85 Å² 3 29.36 m³·mol^-1 12.44 Å³ 1 1 Yes No No No DB06850 385.5 3 2 9 7 3 1.4 6 0.137 mg/mL 0.88 -3.4 15.26 11.49 2 5 4 111.31 Å² 7 119.78 m³·mol^-1 43.07 Å³ 3 1 Yes Yes No Yes DB03600 172.3 1 2 9 2 0 3.8 8 0.0946 mg/mL 3.59 -3.3 4.95 -1 2 1 37.3 Å² 8 49.48 m³·mol^-1 21.61 Å³ 0 1 Yes Yes Yes No DB08242 358.4 2 4 5 7 4 3.3 4 0.0295 mg/mL 3.14 -4.1 14.74 5.49 0 5 2 84.73 Å² 4 105.18 m³·mol^-1 38.88 Å³ 4 1 Yes Yes No No DB14480 162.2 2 2 5 4 0 -1.1 3 5.27 mg/mL -1.5 -1.5 9.96 -2 0 2 3 72.19 Å² 3 39.49 m³·mol^-1 15.87 Å³ 0 1 Yes No No No DB13203 385.5 1 4 9 8 3 2.9 8 1.79 mg/mL 1.1 -2.3 15.59 8.7 1 5 1 81.91 Å² 8 108.05 m³·mol^-1 42.04 Å³ 3 1 Yes Yes No Yes DB02802 344.3 5 7 8 11 2 -1.5 4 8.34 mg/mL -1.8 -1.6 12.1 -0.8 0 9 5 185.61 Å² 5 75.58 m³·mol^-1 30.94 Å³ 2 1 Yes No No No DB02563 865.7 9 15 32 24 3 -3.7 24 3.67 mg/mL -4.9 -2.4 0.83 4.95 -4 17 9 363.63 Å² 24 190.64 m³·mol^-1 78.33 Å³ 3 0 No No No Yes DB13920 356.4 4 5 8 10 2 -0.4 6 7.77 mg/mL -1.5 -1.7 12.59 7.48 1 8 4 160.7 Å² 6 85.18 m³·mol^-1 35.02 Å³ 2 1 Yes No No No DB04070 386.5 3 5 4 6 1 3.0 1 1.12 mg/mL 2.87 -2.5 14 -3 0 5 3 104.06 Å² 1 102.94 m³·mol^-1 42.94 Å³ 1 1 Yes Yes No No DB03140 165.9 3 4 5 4 1 0.3 2 1.17 mg/mL 1.16 -2.2 3.59 -5.5 -1 4 3 77.76 Å² 2 37.86 m³·mol^-1 16.07 Å³ 1 1 Yes No No No DB07544 418.8 2 3 5 6 3 4.3 5 0.0152 mg/mL 3.41 -4.4 4.04 -4.6 -1 3 2 88.41 Å² 4 91.25 m³·mol^-1 35.7 Å³ 3 1 Yes Yes No No DB07733 309.3 1 2 5 4 2 2.4 4 0.0421 mg/mL 2.43 -3.9 10.07 -1.3 0 2 2 46.92 Å² 4 79.16 m³·mol^-1 27.77 Å³ 2 1 Yes Yes No No DB02555 685.6 4 4 15 12 4 3.5 13 0.00616 mg/mL 3.41 -5 12.8 10.6 1 8 4 169.96 Å² 12 194.97 m³·mol^-1 72.99 Å³ 4 0 No No No Yes DB01978 184.2 4 1 1 6 2 -1.5 0 3.14 mg/mL -5.3 -1.8 11.09 5.41 1 4 4 79.12 Å² 0 48.69 m³·mol^-1 19.15 Å³ 2 1 Yes No No No DB13712 242.4 0 0 7 2 0 3.2 7 0.0108 mg/mL 4.46 -4.4 -4.8 0 2 0 18.46 Å² 7 65.04 m³·mol^-1 23.19 Å³ 0 1 Yes Yes Yes No DB04384 636.5 2 5 10 9 8 6.5 8 0.503 mg/mL 6.52 -3.1 3.53 -8.1 -2 5 2 111.39 Å² 8 169.98 m³·mol^-1 70.94 Å³ 8 0 No No No Yes DB04157 152.2 2 1 3 4 1 0.7 2 5.6 mg/mL 1.31 -1.4 12.65 2.6 0 3 2 64.35 Å² 2 42.13 m³·mol^-1 14.92 Å³ 1 1 Yes No No No DB14664 478.6 1 4 6 5 4 4.3 5 0.00492 mg/mL 4.25 -5 13.61 -3.4 0 4 1 80.67 Å² 5 123.85 m³·mol^-1 50.61 Å³ 4 1 Yes Yes No No DB08137 324.3 2 3 6 6 3 2.8 4 0.0242 mg/mL 2.99 -4.1 9.91 -0.82 0 3 3 86.88 Å² 4 90.66 m³·mol^-1 31.44 Å³ 3 1 Yes Yes No No DB07509 404.3 1 2 13 4 3 6.4 12 0.000689 mg/mL 0.56 -5.8 4.53 -1 2 1 45.24 Å² 12 115.15 m³·mol^-1 45.8 Å³ 3 1 Yes Yes No Yes DB07679 362.4 3 4 3 7 2 2.2 2 0.23 mg/mL 1.76 -3.2 3.79 -0.14 -1 5 3 104.73 Å² 2 94.81 m³·mol^-1 37.19 Å³ 2 1 Yes Yes No No DB01691 374.4 1 3 5 6 4 1.7 3 0.0196 mg/mL 2.74 -4.3 12.03 3.57 0 3 1 67.23 Å² 4 111.56 m³·mol^-1 41.69 Å³ 4 1 Yes Yes No No DB03492 573.7 0 1 1 6 7 1.4 1 0 0 94.66 Å² 1 135.38 m³·mol^-1 41.94 Å³ 7 0 No No No No DB01784 175.2 1 2 1 3 1 0.5 1 2.16 mg/mL 0.72 -1.9 9.81 0 2 1 60.16 Å² 1 38.43 m³·mol^-1 14.76 Å³ 1 1 Yes No No No DB14732 277.3 4 4 5 8 3 -0.6 3 0.59 mg/mL -2.6 -2.7 1.95 21.26 1 7 7 136.75 Å² 3 83.97 m³·mol^-1 27.42 Å³ 3 1 No No No No DB01732 538.6 2 3 12 7 5 4.7 10 0.0305 mg/mL 4.96 -4.2 13.16 -1.6 0 5 2 82.47 Å² 10 152.36 m³·mol^-1 58.19 Å³ 5 1 No No No Yes DB03840 67.1 0 2 0 2 1 -0.1 0 2.12 mg/mL -0.15 -2.2 13.4 6.97 1 2 0 25.78 Å² 0 19.62 m³·mol^-1 6.18 Å³ 4 1 Yes No Yes No DB08525 194.2 1 3 6 4 1 0.9 4 3.35 mg/mL 0.39 -1.8 8.51 5.28 0 3 1 53.43 Å² 4 52.62 m³·mol^-1 20.96 Å³ 1 1 Yes Yes No No DB04665 146.1 0 1 0 2 2 0.2 0 1.0 mg/mL 1.78 -2.2 -6.9 0 1 0 26.3 Å² 0 41.55 m³·mol^-1 14.36 Å³ 2 1 Yes No Yes No DB02229 479.5 6 5 12 14 3 -4.0 9 4.92 mg/mL -4.4 -2 2.74 6.79 0 13 6 214.19 Å² 8 118.9 m³·mol^-1 46.79 Å³ 3 0 No No No Yes DB08431 194.2 2 4 7 4 0 -0.5 5 40.5 mg/mL -0.13 -0.68 2.09 -2.9 -1 4 2 74.6 Å² 5 45.26 m³·mol^-1 18.54 Å³ 0 1 Yes Yes No No DB13461 453.5 4 6 10 11 3 -0.2 6 0.0382 mg/mL -0.91 -4.1 3.11 4.13 -1 7 4 177.94 Å² 8 109.24 m³·mol^-1 43.72 Å³ 3 1 Yes No No Yes DB04442 254.3 1 2 2 6 3 1.7 1 0.208 mg/mL -1.4 -3.1 8.4 10.77 1 3 4 109.39 Å² 2 83.36 m³·mol^-1 26.93 Å³ 3 1 Yes No No No DB01698 610.5 10 11 16 16 5 -1.8 6 3.54 mg/mL -0.87 -2.2 6.43 -3.7 -1 16 10 265.52 Å² 6 140.15 m³·mol^-1 57.08 Å³ 5 0 No No No Yes DB03989 180.2 5 5 6 6 1 -2.5 1 782.0 mg/mL -2.9 0.64 11.3 -3 0 6 5 110.38 Å² 1 35.92 m³·mol^-1 16.06 Å³ 1 1 Yes No No No DB03971 969.9 20 19 34 29 6 -12. 15 101.0 mg/mL -11 -0.98 11.18 7.33 1 29 20 479.47 Å² 15 202.43 m³·mol^-1 92.1 Å³ 6 0 No No No Yes DB03392 287.2 5 5 9 9 1 -2.8 5 32.6 mg/mL -3 -0.95 12.33 -3 0 6 5 137.71 Å² 5 57.71 m³·mol^-1 24.68 Å³ 1 1 Yes No No No DB08082 199.6 2 2 5 3 1 1.1 3 1.4 mg/mL 0.96 -2.2 14.66 -0.92 0 2 2 49.33 Å² 3 51.13 m³·mol^-1 20 Å³ 1 1 Yes Yes No No DB07284 276.3 2 2 4 4 3 2.5 4 0.028 mg/mL 2.15 -4 7.12 1 4 2 63.83 Å² 4 86.7 m³·mol^-1 30.7 Å³ 3 1 Yes Yes No No DB08011 346.3 1 2 3 6 4 2.9 2 2.49 6.69 -3.8 -1 5 1 71.36 Å² 2 83.33 m³·mol^-1 31.01 Å³ 4 1 Yes Yes No No DB02898 248.2 2 4 3 8 3 -0.5 3 -0.7 8.98 4.75 0 6 3 118.81 Å² 3 62.97 m³·mol^-1 24.18 Å³ 3 1 Yes No No No DB08080 395.5 2 3 2 6 3 2.8 1 0.0713 mg/mL 3.79 -3.7 11.36 -4.4 0 4 2 84.86 Å² 1 105.64 m³·mol^-1 42.08 Å³ 3 1 Yes Yes No No DB07000 442.4 1 5 6 7 4 2.7 6 0.00359 mg/mL 2.28 -5.1 7.28 4.67 0 5 2 104.81 Å² 5 110.48 m³·mol^-1 42.58 Å³ 4 1 Yes Yes No No DB03221 403.5 2 4 4 8 3 0.6 4 0.263 mg/mL 0.56 -3.2 8.17 6.44 0 6 2 118.8 Å² 4 92.78 m³·mol^-1 38.96 Å³ 3 1 Yes Yes No No DB04197 133.2 4 1 5 5 0 -1.9 4 4.52 mg/mL -1.7 -1.6 14.82 10.31 2 4 4 98.28 Å² 3 56.71 m³·mol^-1 14.41 Å³ 0 1 Yes No No No DB02077 330.3 6 4 9 12 1 -2.8 10 0.424 mg/mL -3.6 -2.9 10.82 8.99 2 9 6 203.79 Å² 8 79.27 m³·mol^-1 32.56 Å³ 1 0 No No No No DB03078 292.2 1 3 7 5 2 1.7 6 0.441 mg/mL 2.83 -2.8 1.33 -7.3 -1 3 1 72.83 Å² 6 74.59 m³·mol^-1 27.55 Å³ 2 1 Yes Yes No No DB02547 589.3 8 12 15 20 4 -5.0 8 6.96 mg/mL -3.7 -1.9 1.73 -2.7 -1 16 9 307.2 Å² 8 116.53 m³·mol^-1 49.22 Å³ 4 0 No No No Yes DB03075 257.0 6 8 9 10 0 -4.5 4 -2.6 0.68 -8.6 -5 8 6 173.62 Å² 4 38.35 m³·mol^-1 15.09 Å³ 0 1 No No No No DB03951 301.2 6 7 10 10 1 -4.2 4 17.6 mg/mL -3.3 -1.2 1.23 -0.79 -2 8 6 165.78 Å² 4 57.9 m³·mol^-1 25.8 Å³ 1 1 No No No No DB02537 386.4 5 5 12 8 2 -0.1 7 0.0342 mg/mL -0.67 -4 1.69 8.84 0 8 5 142.11 Å² 9 106.02 m³·mol^-1 39.15 Å³ 2 1 Yes No No No DB02884 171.2 1 2 2 3 1 0.6 3 2.52 mg/mL -0.72 -1.8 2.73 9.52 0 3 2 63.32 Å² 3 46.17 m³·mol^-1 19.36 Å³ 1 1 Yes No No No DB02124 155.2 2 3 1 4 1 -1.8 0 65.4 mg/mL -3.1 -0.38 3.77 9.38 0 4 3 83.55 Å² 1 40.22 m³·mol^-1 14.61 Å³ 1 1 Yes No No No DB14661 493.0 2 3 10 5 4 4.5 7 0.000221 mg/mL 3.65 -6.4 13.66 4.01 0 3 1 63.6 Å² 7 141.36 m³·mol^-1 53.83 Å³ 4 1 Yes No No Yes DB04248 504.4 11 11 18 16 3 -6.8 7 554.0 mg/mL -6.5 0.04 11.22 -3.6 0 16 11 268.68 Å² 7 100.75 m³·mol^-1 45.99 Å³ 3 0 No No No Yes DB08372 334.4 2 2 8 5 2 2.5 6 0.0042 mg/mL 3.05 -4.9 10.93 3.86 0 3 2 59.07 Å² 6 93.74 m³·mol^-1 35.34 Å³ 2 1 Yes Yes No No DB03081 601.7 4 6 15 12 3 2.1 11 0.0194 mg/mL 0.48 -4.5 3.42 11.47 0 9 5 191.98 Å² 11 168.66 m³·mol^-1 60.38 Å³ 3 0 No No No Yes DB03384 238.3 1 1 5 3 2 2.0 3 0.0262 mg/mL 1.61 -4 10.07 -1.5 0 1 3 44.89 Å² 3 63.69 m³·mol^-1 24.36 Å³ 2 1 Yes Yes No No DB13681 316.4 1 2 11 5 2 4.6 11 0.0705 mg/mL 4.92 -3.6 11.54 8.24 1 4 1 54.19 Å² 11 107.52 m³·mol^-1 38.73 Å³ 2 1 Yes Yes No No DB02436 543.6 6 8 22 12 2 3.4 16 0.00567 mg/mL 2.99 -5 2.32 -3 9 6 191.36 Å² 16 137.05 m³·mol^-1 55.78 Å³ 2 0 No No No No DB07172 318.5 2 3 15 3 0 4.5 12 0.00286 mg/mL 4.99 -5 4.58 -1.5 -1 3 2 57.53 Å² 13 102.59 m³·mol^-1 37.2 Å³ 0 1 Yes Yes No No DB01979 194.2 4 4 6 6 1 -2.0 2 862.0 mg/mL -2.3 0.65 12.21 -3 0 6 4 99.38 Å² 2 40.67 m³·mol^-1 18.18 Å³ 1 1 Yes No No No DB08495 463.0 1 3 5 7 4 2.8 4 0.0103 mg/mL 2.26 -4.6 17.01 11.48 1 5 2 107.56 Å² 4 127.33 m³·mol^-1 46.66 Å³ 4 1 Yes Yes No No DB13876 310.2 1 0 2 3 3 3.1 2 0.0321 mg/mL 2.69 -4 9.9 1 2 1 34.4 Å² 2 74.36 m³·mol^-1 29.92 Å³ 3 1 Yes Yes Yes No DB13388 339.7 0 2 2 4 1 2.2 3 13.4 mg/mL 1.57 -1.4 -3.5 0 3 0 55.05 Å² 3 34.73 m³·mol^-1 14.55 Å³ 1 1 Yes No No No DB03058 123.2 2 1 2 2 1 0.9 1 46.2 mg/mL 0.38 -0.43 14.99 3.55 0 2 2 46.25 Å² 1 37.57 m³·mol^-1 13.21 Å³ 1 1 Yes No No No DB14034 420.5 1 4 7 6 4 4.1 7 0.0137 mg/mL 3.82 -4.5 6.61 0.85 -1 4 1 89.27 Å² 7 124.92 m³·mol^-1 45.34 Å³ 4 1 Yes Yes No Yes DB04017 272.2 0 0 7 2 1 3.6 7 0.014 mg/mL 3.33 -4.3 8.4 1 2 0 12.47 Å² 6 72.6 m³·mol^-1 28.35 Å³ 1 1 Yes Yes Yes No DB02140 410.5 2 5 13 8 2 1.3 9 0.0475 mg/mL 0.96 -3.9 6.96 4.54 -1 5 2 108.47 Å² 10 111.22 m³·mol^-1 41.49 Å³ 2 1 Yes Yes No No DB04273 216.1 1 0 0 1 2 2.9 0 0.0515 mg/mL 3.22 -3.6 8.84 1 1 1 12.03 Å² 0 56.83 m³·mol^-1 21.69 Å³ 2 1 Yes Yes Yes No DB13384 291.4 0 0 3 1 3 4.9 3 0.00318 mg/mL 4.95 -5 9.76 1 1 0 3.24 Å² 3 116.42 m³·mol^-1 36.16 Å³ 3 1 Yes Yes Yes No DB08395 423.4 1 4 8 8 4 5.0 7 0.0599 mg/mL 3.73 -3.8 8.21 -1 0 6 1 94.01 Å² 7 109.39 m³·mol^-1 40.39 Å³ 4 1 Yes Yes No Yes DB13315 170.2 2 2 3 2 1 0.7 1 26.0 mg/mL 0.94 -0.82 14.48 -2.8 0 2 2 40.46 Å² 1 49.98 m³·mol^-1 19.58 Å³ 1 1 Yes Yes No No DB03294 244.3 1 3 1 5 2 2.1 1 3.96 mg/mL 0.78 -1.8 10.07 -5.2 0 4 1 80.47 Å² 1 69.22 m³·mol^-1 22.8 Å³ 2 1 Yes Yes No No DB14030 361.5 3 2 11 5 2 3.1 8 0.00964 mg/mL 2.85 -4.6 9.56 8.39 1 3 3 64.6 Å² 8 102.87 m³·mol^-1 40.38 Å³ 2 1 Yes Yes No No DB11592 516.5 2 8 8 12 4 2.2 4 0.0022 mg/mL 2.48 -5.4 3.07 -3.2 -1 8 2 172.99 Å² 8 125.92 m³·mol^-1 46.68 Å³ 4 1 No No No Yes DB01688 108.1 1 1 1 1 1 1.9 0 23.1 mg/mL 2.18 -0.67 10.36 -5.4 0 1 1 20.23 Å² 0 33.08 m³·mol^-1 11.93 Å³ 1 1 Yes No Yes No DB02858 423.3 3 6 8 7 3 2.1 6 0.014 mg/mL 2.62 -4.5 6.11 -5.4 -1 6 3 120.77 Å² 5 97.23 m³·mol^-1 39.57 Å³ 3 1 Yes Yes No No DB03274 212.2 1 3 2 6 2 1.4 1 -0.47 9.71 -3.2 0 4 2 78.87 Å² 1 49.51 m³·mol^-1 19.96 Å³ 2 1 Yes No No No DB02483 687.4 7 12 17 21 6 -4.7 11 2.17 mg/mL -10 -2.5 1.86 4.68 -1 14 6 299.48 Å² 11 147.27 m³·mol^-1 59.74 Å³ 6 0 No No No Yes DB11428 200.3 0 1 2 2 2 3.0 2 0.185 mg/mL 3.1 -3 13.13 7.07 1 1 1 28.68 Å² 2 63.34 m³·mol^-1 23.11 Å³ 2 1 Yes Yes Yes No DB13595 92.1 4 4 4 4 0 -1.9 0 -2.6 9.82 -4.8 0 4 0 92.24 Å² 0 5.77 m³·mol^-1 5.14 Å³ 0 1 Yes No No No DB04618 969.9 20 19 34 29 6 -12. 15 105.0 mg/mL -11 -0.96 11.18 7.33 1 29 20 479.47 Å² 15 202.43 m³·mol^-1 89.43 Å³ 6 0 No No No Yes DB04303 208.2 4 5 6 7 1 -2.3 2 334.0 mg/mL -2 0.21 3.34 -3.7 -1 7 4 116.45 Å² 2 40.54 m³·mol^-1 18.31 Å³ 1 1 Yes No No No DB13546 412.9 0 4 7 7 3 4.0 7 0.00733 mg/mL 4.47 -4.8 6.73 0 5 0 83.95 Å² 8 124.08 m³·mol^-1 41.25 Å³ 3 1 Yes Yes No Yes DB01863 500.1 10 14 18 18 1 -8.0 8 11.5 mg/mL -4.3 -1.6 0.33 -8 14 10 307.5 Å² 8 79.27 m³·mol^-1 34.16 Å³ 1 0 No No No No DB03090 304.4 2 3 8 5 2 0.2 7 0.781 mg/mL 0.042 -2.6 3.86 6.89 0 4 2 69.64 Å² 7 83.84 m³·mol^-1 33.75 Å³ 2 1 Yes Yes No No DB03972 183.2 2 1 1 3 2 0.8 0 12.5 mg/mL 1.99 -1.2 12.87 5.98 0 3 2 55.48 Å² 0 47.57 m³·mol^-1 17.97 Å³ 2 1 Yes Yes No No DB03927 303.3 5 6 14 9 0 -3.7 10 -4.3 3.28 8.14 -1 7 5 158.82 Å² 10 70.59 m³·mol^-1 30.14 Å³ 0 1 Yes No No No DB04514 589.4 6 11 13 20 5 -1.8 8 3.94 mg/mL -4.3 -2.2 1.78 2.87 -1 15 8 289.85 Å² 8 123.85 m³·mol^-1 51.14 Å³ 5 0 No No No Yes DB08759 266.3 3 5 11 5 0 -0.2 8 4.31 mg/mL 0.017 -1.8 2.09 -1.8 -1 5 3 94.83 Å² 8 65.33 m³·mol^-1 26.85 Å³ 0 1 Yes Yes No No DB08628 196.3 1 2 3 2 1 2.1 1 0.582 mg/mL 2.3 -2.5 6.76 -6.1 -1 2 1 37.3 Å² 2 57.73 m³·mol^-1 20.57 Å³ 1 1 Yes Yes Yes No DB03482 814.6 8 16 21 25 6 -3.1 14 4.34 mg/mL -6.1 -2.3 1.86 4.95 -3 20 9 359.66 Å² 14 186.82 m³·mol^-1 74.31 Å³ 6 0 No No No Yes DB02109 119.1 2 4 5 5 0 -1.1 2 50.0 mg/mL -1.4 -0.38 3.28 -5.9 -1 4 2 77.84 Å² 2 22.72 m³·mol^-1 9.37 Å³ 0 1 Yes No No No DB01695 181.1 4 5 8 6 0 -2.4 4 46.4 mg/mL -2.1 -0.67 1.81 -5.5 -1 5 2 112.52 Å² 4 34.18 m³·mol^-1 14.42 Å³ 0 1 Yes No No No DB01485 304.4 2 3 2 3 4 3.1 0 0.068 mg/mL 2.85 -3.6 9.28 -0.88 0 3 2 57.53 Å² 0 86.4 m³·mol^-1 34.73 Å³ 4 1 Yes Yes No No DB03224 564.6 4 8 10 9 5 3.9 8 0.00611 mg/mL -3.4 -5.1 1.76 11.76 0 9 3 135.41 Å² 7 170.28 m³·mol^-1 64.5 Å³ 5 1 No No No Yes DB08725 370.5 0 1 11 5 3 5.3 11 0.00771 mg/mL 5.09 -4.7 3.72 0 3 0 56.85 Å² 11 107.18 m³·mol^-1 44.57 Å³ 3 0 No Yes No Yes DB03781 327.2 1 2 6 4 2 4.6 5 0.00556 mg/mL 4.57 -4.8 2.92 -4.9 -1 3 1 55.76 Å² 5 78.95 m³·mol^-1 30.57 Å³ 2 1 Yes Yes No No DB02591 146.2 0 1 0 2 2 2.2 0 2.08 mg/mL 2.29 -1.8 12.73 6.43 0 1 1 28.68 Å² 0 45.05 m³·mol^-1 16.47 Å³ 2 1 Yes No Yes No DB03020 663.4 8 13 17 21 5 -6.3 11 2.16 mg/mL -7.6 -2.5 0.87 4.94 -2 15 8 331.35 Å² 11 141.43 m³·mol^-1 55.73 Å³ 5 0 No No No Yes DB07147 420.5 2 4 10 7 4 2.9 8 0.0023 mg/mL 3.11 -5.3 8.86 5.02 0 5 2 97.75 Å² 8 113.42 m³·mol^-1 44.95 Å³ 4 1 Yes Yes No Yes DB04065 167.2 0 1 3 2 2 1.9 2 6.45 mg/mL 1.63 -1.4 0.93 0 1 0 20.31 Å² 2 47.99 m³·mol^-1 19.46 Å³ 2 1 Yes Yes Yes No DB02814 423.3 4 6 11 10 2 -0.8 8 0.138 mg/mL -5.7 -3.5 1.78 9.07 0 7 3 158.91 Å² 8 94.86 m³·mol^-1 36.48 Å³ 2 1 Yes No No No DB15660 259.2 5 6 7 9 2 -0.9 3 34.4 mg/mL -2.7 -0.88 12.55 2.39 0 8 5 134.85 Å² 3 66.8 m³·mol^-1 23.55 Å³ 2 1 Yes No No No DB03449 369.9 2 0 7 3 3 4.6 6 0.000841 mg/mL 5.03 -5.6 9.38 2 3 2 50.41 Å² 7 108.31 m³·mol^-1 41.44 Å³ 3 1 No Yes No Yes DB03411 133.1 4 3 4 4 1 -1.7 1 659.0 mg/mL -2.3 0.69 13.32 9.36 1 4 4 72.72 Å² 1 30.61 m³·mol^-1 13.1 Å³ 1 1 Yes No No No DB01908 637.6 5 8 17 12 4 2.0 12 1.63 1.61 -1.9 -3 9 5 182.57 Å² 12 164.35 m³·mol^-1 65.46 Å³ 4 0 No No No Yes DB03914 342.3 3 4 7 8 3 -2.1 5 0.141 mg/mL -2.4 -3.4 3.54 7.56 0 6 4 132.01 Å² 5 90.99 m³·mol^-1 35.35 Å³ 3 1 Yes No No No DB07558 383.5 3 4 16 7 0 3.0 13 0.0596 mg/mL 1.93 -3.8 12.49 -1.7 0 4 3 104.37 Å² 13 104.68 m³·mol^-1 43.29 Å³ 0 1 Yes Yes No No DB08488 436.9 0 4 5 7 4 2.0 5 0.0267 mg/mL 1.4 -4.2 13.9 8.33 1 4 1 86.37 Å² 4 107.79 m³·mol^-1 43.41 Å³ 4 1 Yes Yes No No DB03887 347.2 5 8 8 12 3 -3.5 4 3.34 mg/mL -5.3 -2 1.22 5.21 -2 10 5 186.07 Å² 4 75.69 m³·mol^-1 29.54 Å³ 3 1 Yes No No No DB07963 447.2 3 4 8 5 2 3.3 5 0.0331 mg/mL 3.97 -4.1 3.04 -1.5 -2 4 3 86.63 Å² 5 91.73 m³·mol^-1 35.74 Å³ 2 1 Yes Yes No No DB07580 462.4 2 6 10 14 3 -1.2 6 18.3 mg/mL 0.031 -1.4 2.62 -3.8 -2 10 2 170.6 Å² 6 99.39 m³·mol^-1 43.81 Å³ 3 1 Yes Yes No Yes DB08788 353.4 3 3 4 7 3 3.1 5 0.0353 mg/mL 2.27 -4 15.04 -1.2 0 6 3 141.04 Å² 4 97.84 m³·mol^-1 36.4 Å³ 3 1 Yes Yes No No DB08322 456.4 4 8 16 10 2 2.6 10 0.0287 mg/mL 3.72 -4.2 3.17 -6 -2 8 4 167.66 Å² 12 113.93 m³·mol^-1 44.3 Å³ 2 1 Yes Yes No No DB07341 421.5 5 4 15 9 2 0.9 11 4.43 mg/mL 0.88 -2 12.96 8.7 1 9 5 143.86 Å² 11 103.97 m³·mol^-1 46.71 Å³ 2 1 Yes Yes No No DB02766 324.4 1 2 9 6 2 4.0 9 0.0068 mg/mL 4.38 -4.8 2.04 -0.16 1 4 1 106.94 Å² 8 133.53 m³·mol^-1 33.78 Å³ 2 1 Yes No No No DB02677 361.2 5 5 12 8 2 -1.7 8 0.0374 mg/mL -2.9 -4 1.89 8.34 -1 7 5 142.11 Å² 8 89.69 m³·mol^-1 37.07 Å³ 2 1 Yes No No No DB11478 322.4 3 4 3 5 2 4.3 0 0.164 mg/mL 4.45 -3.3 8.68 -1.3 0 4 3 86.99 Å² 0 88.25 m³·mol^-1 34.72 Å³ 2 1 Yes Yes No No DB02609 215.1 5 6 9 8 0 -5.7 5 22.7 mg/mL -3.9 -0.98 1.31 8.93 -2 7 5 150.31 Å² 5 38.88 m³·mol^-1 16.6 Å³ 0 1 Yes No No No DB04503 428.4 4 9 13 11 2 -0.0 9 0.611 mg/mL -0.11 -2.8 2.4 -1.3 -3 9 4 178.38 Å² 8 96.72 m³·mol^-1 40.68 Å³ 2 1 Yes Yes No No DB06841 454.0 5 3 14 9 2 -0.1 12 -0.28 13.56 11.16 2 6 5 161.68 Å² 11 130.97 m³·mol^-1 48.55 Å³ 2 1 Yes No No No DB02980 354.3 1 4 7 8 2 1.6 4 0.659 mg/mL 0.39 -2.7 1.33 -3.2 -2 5 4 108.33 Å² 4 78.27 m³·mol^-1 32.21 Å³ 2 1 Yes Yes No No DB15587 146.1 2 6 3 6 0 -0.1 3 22.4 mg/mL -1.8 -1.4 2.72 -4.3 -2 6 0 126.38 Å² 6 68.99 m³·mol^-1 10.22 Å³ 0 1 No No No No DB03648 695.0 8 4 31 12 2 4.2 27 0.00414 mg/mL 4.13 -5.2 12.44 10.5 2 8 8 192.5 Å² 27 223.32 m³·mol^-1 80.3 Å³ 2 0 No No No No DB07815 332.4 2 4 3 5 5 1.6 1 1.19 mg/mL 1.56 -2.4 4.29 -3 -1 4 2 83.83 Å² 1 84.08 m³·mol^-1 34.58 Å³ 5 1 Yes Yes No No DB03905 850.6 11 17 32 27 3 -7.3 22 -7.5 0.83 4.94 -5 19 11 412.96 Å² 22 178.55 m³·mol^-1 74.15 Å³ 3 0 No No No Yes DB02832 914.6 8 16 28 20 8 0.6 20 0.296 mg/mL -0.61 -3.5 2.65 -7 19 8 313.05 Å² 20 218.95 m³·mol^-1 91.55 Å³ 8 0 No No No Yes DB04366 426.2 6 9 10 15 3 -7.1 6 2.87 mg/mL -5.6 -2.2 1.77 9.19 -1 12 6 238.39 Å² 6 86.6 m³·mol^-1 34.85 Å³ 3 0 No No No Yes DB03391 349.4 3 4 9 7 2 -1.4 7 0.133 mg/mL -1.5 -3.4 3.48 8.04 0 6 3 116.22 Å² 7 93.01 m³·mol^-1 36.33 Å³ 2 1 Yes No No No DB07169 453.4 1 3 5 5 3 4.9 5 0.00118 mg/mL 5.01 -5.6 3.87 -1 3 1 66.48 Å² 4 105.13 m³·mol^-1 41.5 Å³ 3 1 No Yes No No DB06891 387.8 3 6 4 9 2 0.1 4 0.218 mg/mL 0.13 -3.2 6.42 -0.78 -1 7 3 158.13 Å² 3 79.05 m³·mol^-1 31.34 Å³ 2 1 Yes Yes No No DB02482 199.1 4 5 7 7 0 -4.7 4 23.5 mg/mL -2.7 -0.93 1.21 9.47 -2 6 4 130.08 Å² 4 37.33 m³·mol^-1 15.51 Å³ 0 1 Yes No No No DB07162 344.4 2 3 4 6 3 2.7 4 0.00696 mg/mL 2.59 -4.7 10.16 2.93 0 4 3 100.87 Å² 3 97.08 m³·mol^-1 36.6 Å³ 3 1 Yes Yes No No DB07354 322.3 0 0 2 5 5 3.7 2 0.00126 mg/mL 3.2 -5.4 11.52 5.44 0 4 1 51.06 Å² 2 89 m³·mol^-1 35.29 Å³ 5 1 Yes Yes No No DB02754 371.4 1 3 8 8 3 2.7 8 0.0544 mg/mL 2.5 -3.8 18.6 5.07 0 7 1 97.31 Å² 8 103.92 m³·mol^-1 40.29 Å³ 3 1 Yes Yes No Yes DB13487 512.6 1 1 7 1 4 8.8 6 0.000117 mg/mL 7.67 -6.6 18.19 -1.4 0 1 1 20.23 Å² 6 133.56 m³·mol^-1 55.61 Å³ 4 0 No No Yes Yes DB03831 356.5 2 3 21 4 0 6.7 19 0.00105 mg/mL 5.81 -5.5 11.94 -3 0 3 2 66.76 Å² 19 104.56 m³·mol^-1 45.34 Å³ 0 0 No No No No DB01614 326.5 0 1 5 3 3 3.8 5 0.0098 mg/mL 3.49 -4.5 16.06 8.5 1 3 0 23.55 Å² 5 99.35 m³·mol^-1 37.17 Å³ 3 1 Yes Yes Yes No DB07665 435.4 4 3 11 9 2 0.9 12 0.0333 mg/mL 1.06 -4.1 12.76 7.01 0 8 4 151.44 Å² 10 106.69 m³·mol^-1 40.51 Å³ 2 1 Yes Yes No No DB07760 346.3 1 4 9 10 2 3.2 8 0.104 mg/mL 0.19 -3.5 4.01 2.98 -1 8 3 138.68 Å² 8 86.89 m³·mol^-1 34.11 Å³ 2 1 Yes Yes No No DB02833 328.3 2 5 3 8 3 2.6 3 0.0159 mg/mL 2.78 -4.3 12.01 4.07 0 7 2 122.54 Å² 4 87 m³·mol^-1 32.05 Å³ 3 1 Yes Yes No No DB01689 390.5 3 5 9 7 2 2.3 7 0.0134 mg/mL 2.89 -4.5 3.12 -4.8 -1 5 3 112.57 Å² 6 103.91 m³·mol^-1 40.82 Å³ 2 1 Yes Yes No No DB02196 607.4 8 12 18 20 3 -4.3 10 11.4 mg/mL -5.3 -1.7 1.74 -3.5 -2 14 9 300.41 Å² 10 117.56 m³·mol^-1 51.05 Å³ 3 0 No No No Yes DB01528 209.3 1 0 4 3 1 1.9 4 0.969 mg/mL 2 -2.3 9.94 1 3 1 44.48 Å² 4 61.67 m³·mol^-1 24.09 Å³ 1 1 Yes Yes No No DB04609 596.7 3 5 13 8 6 4.7 10 0.00281 mg/mL 5.18 -5.3 9.46 0.014 0 5 3 106 Å² 10 167.53 m³·mol^-1 63.47 Å³ 6 0 No No No Yes DB02223 814.8 10 16 33 23 3 -0.2 24 0.0492 mg/mL -1.2 -4.2 2.81 -5 18 12 386.17 Å² 24 193.71 m³·mol^-1 80.24 Å³ 3 0 No No No Yes DB07742 326.3 2 3 5 5 2 1.4 4 0.0181 mg/mL 1.66 -4.3 9.95 -1.3 0 3 2 89.26 Å² 4 77.24 m³·mol^-1 29.94 Å³ 2 1 Yes Yes No No DB07258 298.4 1 2 7 4 3 2.1 6 0.682 mg/mL 2.04 -2.6 13.6 8.97 1 4 1 45.59 Å² 6 87.02 m³·mol^-1 33.13 Å³ 3 1 Yes Yes No Yes DB02758 189.2 1 2 4 3 2 1.8 3 0.727 mg/mL 2.15 -2.4 4.8 -1 2 2 53.09 Å² 3 53.05 m³·mol^-1 20 Å³ 2 1 Yes Yes No No DB04090 234.3 1 3 4 5 3 0.2 1 44.2 mg/mL -0.49 -0.72 14.87 -0.56 0 5 1 60.39 Å² 3 64.97 m³·mol^-1 23.64 Å³ 3 1 Yes No No No DB01702 168.1 3 4 5 4 1 0.6 2 7.23 mg/mL 1 -1.4 3.61 -6.3 -1 4 3 77.76 Å² 2 41.33 m³·mol^-1 15.71 Å³ 1 1 Yes Yes No No DB13718 326.4 1 2 5 4 4 3.0 4 0.312 mg/mL 2.82 -3 13.89 9.18 1 4 1 45.59 Å² 4 94.65 m³·mol^-1 36.79 Å³ 4 1 Yes Yes No No DB03970 363.4 2 5 5 7 4 2.0 1 0.81 mg/mL 0.079 -2.6 2.59 5.14 -2 6 2 104.26 Å² 3 100.59 m³·mol^-1 35.31 Å³ 4 1 Yes Yes No No DB01941 363.5 1 3 4 3 4 6.1 3 0.000302 mg/mL 5.82 -6.1 3.93 2.53 -1 3 1 50.19 Å² 3 118.81 m³·mol^-1 42.12 Å³ 4 1 No No No No DB13398 313.4 2 2 9 4 2 2.3 8 0.0217 mg/mL 2.63 -4.2 13.88 9.06 1 4 2 58.56 Å² 8 90.75 m³·mol^-1 34.91 Å³ 2 1 Yes Yes No No DB07067 378.4 1 5 6 8 3 0.7 5 0.271 mg/mL 0.78 -3.2 19.22 7.53 1 6 1 119.39 Å² 5 108.15 m³·mol^-1 39.89 Å³ 3 1 Yes Yes No No DB03964 187.1 1 7 2 7 0 2.2 2 39.5 mg/mL -1.2 -0.79 2.78 -4.2 -3 7 1 140.62 Å² 4 69.08 m³·mol^-1 13.73 Å³ 0 1 Yes No No No DB07824 194.2 0 4 2 7 2 2.1 2 1.81 mg/mL 0.057 -2 4.65 0.65 -1 5 2 86.8 Å² 2 62.83 m³·mol^-1 18.8 Å³ 2 1 Yes Yes No No DB02508 248.1 3 5 9 7 0 -0.9 6 9.07 mg/mL 0.55 -1.4 1.78 -2 5 3 113.29 Å² 6 48.43 m³·mol^-1 19.88 Å³ 0 1 Yes Yes No No DB08506 418.4 4 5 13 7 2 -0.9 10 0.0362 mg/mL 0.46 -4.1 -0.037 9.56 -1 6 4 129.72 Å² 10 110.43 m³·mol^-1 41.88 Å³ 2 1 Yes Yes No No DB13604 184.3 3 0 2 4 1 0.0 3 0.961 mg/mL 0.48 -2.3 12.4 2 4 4 73.93 Å² 2 64.37 m³·mol^-1 21.88 Å³ 1 1 Yes Yes No No DB08035 309.4 1 3 3 5 3 3.4 3 0.031 mg/mL 3.68 -4 19.98 6.39 0 4 1 69.62 Å² 3 106.12 m³·mol^-1 34.99 Å³ 3 1 Yes Yes No No DB03157 647.8 2 6 12 10 5 6.3 11 0.000995 mg/mL 3.72 -5.8 2.89 4.9 -1 8 2 133.32 Å² 10 174.95 m³·mol^-1 64.44 Å³ 5 1 No No No Yes DB07769 402.3 2 4 7 7 2 3.1 6 0.00121 mg/mL 3.64 -5.5 11.77 -4 0 5 2 104.38 Å² 7 91.15 m³·mol^-1 34.2 Å³ 2 1 Yes Yes No No DB03690 787.1 1 4 43 9 0 13.8 42 3.14e-05 mg/mL 9.17 -7.4 1.86 -6.7 0 4 1 108.36 Å² 42 237.62 m³·mol^-1 97.52 Å³ 0 0 No No No No DB13361 253.4 0 0 5 1 2 4.4 5 0.00539 mg/mL 4.49 -4.7 9.91 1 1 0 3.24 Å² 5 83.02 m³·mol^-1 30.56 Å³ 2 1 Yes Yes Yes No DB04799 335.5 1 4 11 4 2 6.6 10 0.00186 mg/mL 4.99 -5.3 4.18 -0.81 -1 4 1 67.26 Å² 10 93.14 m³·mol^-1 38.64 Å³ 2 1 Yes Yes No No DB03496 401.8 3 4 5 6 4 2.4 2 0.094 mg/mL 2.48 -3.6 6.71 7.36 0 6 3 90.23 Å² 2 107.74 m³·mol^-1 40.85 Å³ 4 1 Yes Yes No No DB07593 317.4 1 2 10 4 2 4.3 9 0.00534 mg/mL 4.4 -4.8 13.95 -7.3 0 2 1 55.4 Å² 9 90.04 m³·mol^-1 35.91 Å³ 2 1 Yes Yes No No DB04678 529.5 10 10 17 16 3 -5.8 7 186.0 mg/mL -5.7 -0.45 11.44 -3.5 0 15 10 257.32 Å² 7 110.31 m³·mol^-1 50.15 Å³ 3 0 No No No Yes DB02573 540.4 5 9 11 17 5 -2.2 8 2.42 mg/mL -3.1 -2.4 0.8 4.77 -1 13 5 242.99 Å² 8 121.81 m³·mol^-1 49.01 Å³ 5 0 No No No Yes DB14474 164.2 4 4 6 5 1 -2.0 2 1060.0 mg/mL -2.6 0.81 12.75 -3 0 5 4 90.15 Å² 2 34.89 m³·mol^-1 15.41 Å³ 1 1 Yes No No No DB08396 274.3 2 3 7 6 2 2.1 5 0.214 mg/mL 1.45 -3.1 3.91 -0.61 -1 5 2 87.99 Å² 6 72.01 m³·mol^-1 28.67 Å³ 2 1 Yes Yes No No DB02116 298.3 3 4 7 7 3 1.5 6 0.509 mg/mL 1.18 -2.8 14.85 5.63 0 6 3 87.89 Å² 6 88.03 m³·mol^-1 32.85 Å³ 3 1 Yes Yes No Yes DB01295 345.4 2 1 11 5 2 3.1 10 0.0137 mg/mL 3.03 -4.4 14.09 9.31 1 5 2 59.95 Å² 10 98.54 m³·mol^-1 39.75 Å³ 2 1 Yes Yes No No DB08608 383.4 1 4 5 6 2 1.9 4 0.0366 mg/mL 1.82 -4 9.55 -0.088 0 4 1 84.64 Å² 3 91.42 m³·mol^-1 35.87 Å³ 2 1 Yes Yes No No DB04360 178.0 2 2 3 2 2 1.8 1 0.194 mg/mL 2.31 -3 7.91 -5.8 0 2 2 40.46 Å² 1 43.1 m³·mol^-1 18.44 Å³ 2 1 Yes No No No DB03710 202.3 3 2 8 5 0 -2.8 7 -1.8 2.39 11.81 1 4 3 103.32 Å² 7 65.35 m³·mol^-1 22.69 Å³ 0 1 Yes No No No DB03297 172.2 1 3 3 3 1 0.6 2 4.35 mg/mL 0.92 -1.6 -0.98 -1 3 1 54.37 Å² 2 41.27 m³·mol^-1 15.99 Å³ 1 1 Yes No No No DB15468 766.0 4 6 25 12 4 11.8 24 0.000913 mg/mL 12.39 -5.9 11.35 3.73 0 9 4 156.46 Å² 24 223.95 m³·mol^-1 87.63 Å³ 4 0 No No No Yes DB02159 76.1 2 2 3 2 0 -0.7 1 952.0 mg/mL -0.79 1.1 14.47 -2.9 0 2 2 40.46 Å² 1 18.97 m³·mol^-1 8.01 Å³ 0 1 Yes No No No DB13664 569.1 1 4 9 8 5 2.7 7 0.00875 mg/mL 2.07 -4.8 13.64 -3.4 0 7 1 108.36 Å² 8 141.36 m³·mol^-1 58.69 Å³ 5 1 No No No Yes DB01648 210.2 3 3 6 5 1 -1.6 2 40.6 mg/mL -1.3 -0.71 9.5 -3 0 5 4 79.15 Å² 2 46.88 m³·mol^-1 20.36 Å³ 1 1 Yes No No No DB08244 354.4 1 1 5 3 4 2.9 4 0.00884 mg/mL 3.43 -4.6 8.49 1 2 1 46.33 Å² 4 96.75 m³·mol^-1 36.48 Å³ 4 1 Yes Yes No No DB01817 236.2 5 5 10 8 0 -6.8 7 28.1 mg/mL -6.3 -0.92 1.62 9.2 0 8 5 156.1 Å² 7 50.47 m³·mol^-1 21.94 Å³ 0 1 Yes No No No DB04387 157.3 2 1 4 2 1 1.7 3 2.96 mg/mL 1.23 -1.7 15.13 9.83 1 2 2 46.25 Å² 3 46.3 m³·mol^-1 19.12 Å³ 1 1 Yes No No No DB08840 136.2 1 2 2 3 1 0.1 1 18.6 mg/mL -0.17 -0.87 13.75 3.62 0 2 1 41.99 Å² 1 37.88 m³·mol^-1 13.87 Å³ 1 1 Yes No No No DB01993 320.2 5 7 11 9 1 -3.4 7 1.48 mg/mL -4.2 -2.3 1.03 9.86 -2 8 5 149.21 Å² 7 71.99 m³·mol^-1 28.92 Å³ 1 1 Yes No No No DB14184 132.2 0 1 2 1 1 1.8 1 0.409 mg/mL 1.98 -2.5 -4.4 0 1 0 17.07 Å² 2 42.13 m³·mol^-1 14.48 Å³ 1 1 Yes No Yes No DB02928 212.2 5 4 6 6 1 -2.8 3 3.21 mg/mL -2.7 -1.8 0.99 9.05 0 6 5 129.8 Å² 3 53.78 m³·mol^-1 20.43 Å³ 1 1 Yes No No No DB04489 235.3 4 4 9 7 0 -1.5 8 2.42 mg/mL -2.9 -2 3.61 11.65 -1 7 4 139 Å² 7 54.23 m³·mol^-1 22.84 Å³ 0 1 Yes No No No DB06936 344.5 2 2 9 6 2 1.6 6 0.163 mg/mL 1.45 -3.3 15.36 11.48 1 4 3 99.28 Å² 7 109.01 m³·mol^-1 39.26 Å³ 2 1 Yes Yes No No DB14134 298.5 1 1 18 1 0 9.1 17 3.06e-05 mg/mL 7.84 -7 17.68 -1.6 0 1 1 20.23 Å² 17 95.62 m³·mol^-1 42.32 Å³ 0 0 No No No No DB08308 374.5 1 4 6 5 4 2.7 5 0.0108 mg/mL 3.33 -4.5 4.31 -4.7 -1 4 1 80.67 Å² 5 100 m³·mol^-1 41.63 Å³ 4 1 Yes Yes No No DB03588 212.2 1 2 4 2 2 3.0 3 0.102 mg/mL 3.29 -3.3 4.43 -1 2 1 37.3 Å² 3 62.04 m³·mol^-1 22.61 Å³ 2 1 Yes Yes Yes No DB04205 402.2 4 8 10 13 2 -1.4 6 7.73 mg/mL -1.4 -1.7 0.85 -4.2 -4 9 5 192.16 Å² 6 77.16 m³·mol^-1 32.71 Å³ 2 1 Yes No No No DB13254 306.5 0 0 4 1 3 5.0 4 0.00015 mg/mL 0.7 -6.4 1 0 0 0 Å² 4 120.85 m³·mol^-1 37.24 Å³ 3 1 Yes Yes Yes No DB14755 234.4 0 0 0 2 4 2.5 0 0.931 mg/mL 2.03 -2.4 9.16 2 2 0 6.48 Å² 0 71.82 m³·mol^-1 28.39 Å³ 4 1 Yes Yes Yes No DB01513 306.5 2 2 2 2 4 4.3 0 0.00469 mg/mL 3.48 -4.8 18.3 -0.47 0 2 2 40.46 Å² 0 89.27 m³·mol^-1 37.21 Å³ 4 1 Yes Yes No No DB03139 357.5 4 4 13 7 2 0.6 11 0.0693 mg/mL 0.63 -3.7 4.47 0.074 -1 4 4 107.53 Å² 11 91.51 m³·mol^-1 38.6 Å³ 2 1 Yes Yes No No DB14666 300.9 0 1 15 1 0 8.2 15 1.14e-05 mg/mL 7.32 -7.4 -9.1 0 1 0 17.07 Å² 15 91.26 m³·mol^-1 38.19 Å³ 0 0 No No No No DB03663 235.2 1 4 4 7 2 0.8 4 1.58 mg/mL 1 -2.2 10.19 3.08 0 6 2 106.78 Å² 4 63.47 m³·mol^-1 23.53 Å³ 2 1 Yes Yes No No DB03315 363.2 5 8 8 13 3 -2.8 4 3.51 mg/mL -2.8 -2 0.78 1.67 -2 10 6 201.75 Å² 4 75.49 m³·mol^-1 30.86 Å³ 3 0 No No No No DB07753 234.2 1 2 3 2 2 3.2 2 0.0215 mg/mL 3.56 -4 4.05 -1 2 1 37.3 Å² 2 58.88 m³·mol^-1 21.54 Å³ 2 1 Yes Yes Yes No DB13600 505.2 0 2 7 4 3 6.2 8 0.00125 mg/mL 5.74 -5.6 10.62 -3.7 0 2 0 59.32 Å² 7 124.29 m³·mol^-1 42.76 Å³ 3 0 No No No Yes DB07074 377.4 3 3 7 7 3 2.8 4 0.0174 mg/mL 2.6 -4.3 9.16 11.28 1 5 4 125.5 Å² 5 118.76 m³·mol^-1 40.09 Å³ 3 1 Yes Yes No No DB04697 768.0 9 6 24 17 4 1.0 21 0.0147 mg/mL -0.83 -4.7 9.5 11.79 2 12 9 299.73 Å² 19 206.39 m³·mol^-1 83.54 Å³ 4 0 No No No Yes DB01094 302.3 3 4 5 6 3 2.3 2 0.138 mg/mL 2.68 -3.3 7.92 -3.9 0 6 3 96.22 Å² 2 77.75 m³·mol^-1 29.3 Å³ 3 1 Yes Yes No No DB08968 401.9 1 2 8 6 3 2.3 6 0.0303 mg/mL 2.51 -4.1 15.49 5.55 0 4 1 61.88 Å² 6 111.71 m³·mol^-1 42.16 Å³ 3 1 Yes Yes No Yes DB07098 492.9 3 3 6 5 2 4.1 3 0.00912 mg/mL 4.66 -4.7 6.44 -0.21 -1 4 3 81.92 Å² 3 95.07 m³·mol^-1 36.99 Å³ 2 1 Yes No No No DB11344 156.3 1 1 2 1 1 3.0 1 0.558 mg/mL 2.66 -2.4 19.55 -0.81 0 1 1 20.23 Å² 1 47.45 m³·mol^-1 19.68 Å³ 1 1 Yes No Yes No DB15619 150.2 0 1 5 1 0 2.2 3 0.0608 mg/mL 2.45 -3.4 19.6 -7.3 0 1 0 17.07 Å² 5 50.7 m³·mol^-1 18.55 Å³ 0 1 Yes No Yes No DB03835 305.2 6 7 7 11 2 -3.6 2 99.8 mg/mL -3.9 -0.49 9.17 -3 0 8 6 168.66 Å² 2 61.83 m³·mol^-1 26.75 Å³ 2 1 No No No No DB14668 350.4 0 2 7 4 2 5.5 6 0.000534 mg/mL 4.65 -5.8 -6.8 0 2 0 52.6 Å² 7 102.66 m³·mol^-1 39.01 Å³ 2 1 Yes Yes No No DB15556 192.1 4 7 9 7 0 -2.0 5 106.0 mg/mL -1.3 -0.26 3.05 -4.2 -3 7 4 132.13 Å² 7 35.62 m³·mol^-1 15.51 Å³ 0 1 Yes No No No DB03725 521.2 7 12 14 18 3 -5.1 8 -5.1 -1.9 20.4 -3 15 9 286.57 Å² 8 110.17 m³·mol^-1 40.86 Å³ 3 0 No No No Yes DB07770 391.4 2 4 6 5 3 4.6 5 0.00217 mg/mL 4.33 -5.3 3.82 -9 -1 4 2 83.47 Å² 4 97.21 m³·mol^-1 38.88 Å³ 3 1 Yes Yes No No DB02202 90.1 2 2 4 2 0 -0.3 2 742.0 mg/mL -0.73 0.92 15.41 -2.4 0 2 2 40.46 Å² 2 23.84 m³·mol^-1 9.97 Å³ 0 1 Yes No No No DB03726 332.2 4 8 8 11 3 -3.2 4 3.29 mg/mL -4 -2 -2.3 6.25 -2 9 4 160.05 Å² 4 69.05 m³·mol^-1 28.24 Å³ 3 1 Yes No No No DB07984 428.9 2 3 10 6 3 4.0 8 0.00371 mg/mL 4.02 -5.1 5.23 3.08 0 5 2 84.05 Å² 7 117.29 m³·mol^-1 45.2 Å³ 3 1 Yes Yes No Yes DB04543 288.3 2 3 3 7 3 1.7 3 0.22 mg/mL 0.48 -3.1 11.18 5.91 0 5 4 122.18 Å² 3 80.74 m³·mol^-1 29.14 Å³ 3 1 Yes Yes No No DB07856 389.9 1 3 3 5 5 4.1 3 0.00243 mg/mL 3.4 -5.2 10.43 9.8 1 4 2 66.49 Å² 3 121.64 m³·mol^-1 41.73 Å³ 5 1 Yes Yes No No DB04007 370.2 2 0 6 7 2 1.5 6 0.0412 mg/mL 1.76 -4 20 7.63 1 7 2 98.46 Å² 6 87.53 m³·mol^-1 34.96 Å³ 2 1 Yes Yes No No DB07203 357.8 1 3 5 6 4 5.2 5 0.0096 mg/mL 4.93 -4.6 9.88 2 0 5 2 75.72 Å² 5 98.96 m³·mol^-1 38.03 Å³ 4 1 Yes Yes No No DB08043 373.3 2 2 6 5 3 3.8 5 0.00311 mg/mL 4.28 -5.1 11.54 5.95 0 2 2 63.25 Å² 5 96.11 m³·mol^-1 33.38 Å³ 3 1 Yes Yes No No DB08227 254.3 1 3 2 5 2 0.4 1 25.8 mg/mL -0.11 -0.99 14.74 2.39 0 4 1 60.85 Å² 1 67.21 m³·mol^-1 27.43 Å³ 2 1 Yes Yes No No DB13496 284.4 0 0 4 2 3 4.6 4 0.0148 mg/mL 4.48 -4.3 9.66 1 1 0 8.17 Å² 4 91.64 m³·mol^-1 35.6 Å³ 3 1 Yes Yes Yes No DB02587 410.5 3 5 6 7 3 1.0 3 1.1 mg/mL 1.36 -2.6 11.57 -3 0 6 3 113.29 Å² 3 104.47 m³·mol^-1 43.33 Å³ 3 1 Yes Yes No No DB07307 393.5 1 3 5 4 5 4.9 4 0.000686 mg/mL 5.01 -5.8 15.4 2.54 0 3 1 54.88 Å² 4 121.38 m³·mol^-1 44.63 Å³ 5 1 No Yes No No DB08487 463.0 1 3 5 7 4 2.8 4 0.0106 mg/mL 2.26 -4.6 17.01 11.41 1 5 2 107.56 Å² 4 127.33 m³·mol^-1 46.53 Å³ 4 1 Yes Yes No No DB04555 403.2 6 9 11 14 2 -3.8 6 10.1 mg/mL -3.6 -1.6 1.77 -0.52 -2 11 6 221.67 Å² 6 76.29 m³·mol^-1 31.39 Å³ 2 0 No No No No DB02324 434.1 3 6 7 10 2 -0.0 4 7.24 mg/mL -0.65 -1.8 1.23 -3.2 -2 7 4 145.63 Å² 4 75.28 m³·mol^-1 30.48 Å³ 2 1 Yes No No No DB08316 191.2 1 3 0 4 2 1.3 0 4.4 mg/mL 1.23 -1.6 16.65 3.87 0 4 1 68.87 Å² 0 54.6 m³·mol^-1 20.03 Å³ 2 1 Yes Yes No No DB01426 326.4 2 2 3 4 6 2.4 1 4.09 mg/mL 1.85 -1.9 13.28 7.2 1 4 2 46.94 Å² 1 92.57 m³·mol^-1 36.75 Å³ 6 1 Yes Yes No No DB03108 216.1 5 7 10 8 0 -3.2 5 19.6 mg/mL -2.3 -1 1.47 -3.6 -3 7 5 144.52 Å² 5 37.22 m³·mol^-1 15.98 Å³ 0 1 Yes No No No DB07654 345.4 1 3 6 5 4 4.0 5 0.0735 mg/mL 3.8 -3.7 15.58 2.03 0 4 1 62.39 Å² 5 102.7 m³·mol^-1 37.41 Å³ 4 1 Yes Yes No No DB08671 268.2 1 0 2 6 2 3.4 3 0.0113 mg/mL 2.44 -4.4 5.87 2.94 -1 6 3 96.81 Å² 3 83.28 m³·mol^-1 21.93 Å³ 2 1 Yes Yes No No DB02365 180.2 0 2 0 2 3 2.4 0 0.132 mg/mL 2.29 -3.1 4.8 0 2 0 25.78 Å² 0 53.9 m³·mol^-1 19.26 Å³ 3 1 Yes Yes Yes No DB08426 427.5 1 5 5 8 5 1.5 5 0.0457 mg/mL 0.76 -4 8.63 5.5 0 5 2 108.05 Å² 4 106.85 m³·mol^-1 43.92 Å³ 5 1 Yes Yes No No DB13424 354.5 0 0 2 0 2 6.7 3 3.52e-06 mg/mL 6.46 -8 0 0 0 0 Å² 3 85.32 m³·mol^-1 32.28 Å³ 2 1 No No Yes No DB08190 358.2 1 1 5 4 2 2.2 4 0.0223 mg/mL 2.18 -4.2 14.23 -0.94 0 2 2 54.12 Å² 4 77.94 m³·mol^-1 31.3 Å³ 2 1 Yes Yes No No DB03867 226.2 3 5 5 7 1 -1.3 3 1.49 mg/mL -1.5 -2.2 1.1 9.46 -1 6 3 126.69 Å² 4 53.42 m³·mol^-1 20.55 Å³ 1 1 Yes No No No DB08508 193.2 2 3 5 4 1 1.1 3 2.07 mg/mL 1.09 -2 3.66 -1.3 -1 3 2 66.4 Å² 3 50.61 m³·mol^-1 19.45 Å³ 1 1 Yes Yes No No DB02640 458.5 1 3 12 7 3 3.9 6 0.0033 mg/mL 4.05 -5.1 4.88 -3.7 -1 6 1 97.89 Å² 11 128.37 m³·mol^-1 51.13 Å³ 3 1 Yes Yes No Yes DB02825 79.0 1 2 1 2 0 -1.1 0 394.0 mg/mL -1.2 0.61 2.31 -1 2 0 40.13 Å² 0 14.83 m³·mol^-1 5.84 Å³ 0 1 Yes No No No DB03968 127.2 0 1 0 2 1 0.4 0 317.0 mg/mL 0.34 0.4 -0.66 0 1 0 20.31 Å² 0 36.21 m³·mol^-1 14.35 Å³ 1 1 Yes No Yes No DB01710 308.3 0 4 0 4 5 3.5 0 0.00297 mg/mL 4.63 -5.2 14.67 5.23 0 4 0 51.56 Å² 0 93.68 m³·mol^-1 34.1 Å³ 5 1 Yes Yes No No DB03769 253.2 4 7 7 9 2 -2.0 4 9.78 mg/mL -3.7 -1.4 3.26 5.13 -1 8 4 147.38 Å² 4 59.58 m³·mol^-1 22.88 Å³ 2 1 Yes No No No DB02370 218.3 4 4 10 6 0 -5.0 8 14.3 mg/mL -5 -1.2 1.66 10.68 0 6 4 112.65 Å² 8 53.16 m³·mol^-1 23 Å³ 0 1 Yes No No No DB03757 259.3 3 3 8 7 0 0.0 6 -0.43 12.55 -4.1 0 3 3 110.52 Å² 6 64.49 m³·mol^-1 26.83 Å³ 0 1 Yes No No No DB01721 670.8 4 4 16 10 6 4.0 12 0.0233 mg/mL 3.94 -4.5 13.03 6.9 1 8 4 123.6 Å² 12 188.37 m³·mol^-1 74.64 Å³ 6 0 No No No Yes DB07177 350.4 2 5 14 5 1 2.3 11 0.0583 mg/mL 3.64 -3.8 4.3 -2.9 -1 5 2 91.67 Å² 12 98.54 m³·mol^-1 39.83 Å³ 1 1 Yes Yes No No DB03493 298.3 4 5 5 10 3 -1.0 2 5.61 mg/mL -6.2 -1.8 8.16 -2.1 1 8 5 146.21 Å² 2 69.38 m³·mol^-1 28.49 Å³ 3 1 Yes No No No DB03369 193.2 1 0 0 1 3 3.7 0 0.00581 mg/mL 3.12 -4.5 3.8 0 1 1 26.02 Å² 0 63.66 m³·mol^-1 21.86 Å³ 3 1 Yes Yes Yes No DB07378 291.4 4 3 12 6 1 1.1 9 10.0 mg/mL 0.71 -1.5 12.67 8.81 1 6 4 105.17 Å² 9 74.61 m³·mol^-1 33.61 Å³ 1 1 Yes Yes No No DB03213 348.4 2 3 4 9 4 0.9 2 0.00839 mg/mL -3.4 -4.7 7.47 11.5 2 5 6 177.53 Å² 4 128.85 m³·mol^-1 37.64 Å³ 4 1 No No No No DB07739 330.4 1 2 3 4 3 1.3 3 0.361 mg/mL 1.25 -3 7.21 1 3 1 49.41 Å² 2 84.2 m³·mol^-1 33.25 Å³ 3 1 Yes Yes No No DB06919 385.9 2 2 8 5 3 2.7 6 0.00916 mg/mL 2.56 -4.6 14.65 7.7 1 3 2 75.43 Å² 6 106.24 m³·mol^-1 39.34 Å³ 3 1 Yes Yes No Yes DB03845 911.3 9 18 25 32 5 -5.3 17 40.9 mg/mL -5.2 -1.4 0.41 5 -5 23 4 466.9 Å² 17 181.87 m³·mol^-1 70.47 Å³ 5 0 No No No Yes DB04282 182.1 4 4 5 5 1 -1.5 1 257.0 mg/mL -2 0.15 11.02 -3 0 5 4 90.15 Å² 1 34.23 m³·mol^-1 15.44 Å³ 1 1 Yes No No No DB01747 765.8 8 12 34 19 1 -0.1 22 0.0484 mg/mL -2.3 -4.3 8.32 -1.5 0 12 5 284.17 Å² 25 192.84 m³·mol^-1 78.1 Å³ 1 0 No No No No DB07519 351.4 1 1 5 5 3 2.6 5 0.00384 mg/mL 3.37 -5 19.17 6.79 0 4 1 67.92 Å² 5 102.7 m³·mol^-1 39.61 Å³ 3 1 Yes Yes No No DB08222 250.3 1 2 12 3 0 3.9 11 0.149 mg/mL 3.57 -3.2 1.96 -1 2 1 46.53 Å² 11 67.86 m³·mol^-1 29.4 Å³ 0 1 Yes Yes No No DB02994 138.0 1 2 1 2 0 -0.0 0 255.0 mg/mL -0.33 0.27 6.22 -1 2 1 37.3 Å² 0 15.9 m³·mol^-1 9.18 Å³ 0 1 Yes No Yes No DB03007 292.4 1 3 12 3 1 4.7 11 0.00322 mg/mL 5.08 -5 4.78 -4.9 -1 3 1 54.37 Å² 11 87.26 m³·mol^-1 35.5 Å³ 1 0 No Yes No No DB08638 236.2 3 3 6 6 2 -1.4 4 2.25 mg/mL -1.6 -2 2.03 9.35 0 5 3 97.71 Å² 4 60.73 m³·mol^-1 22.81 Å³ 2 1 Yes No No No DB04452 372.4 4 3 4 7 4 2.4 2 0.0111 mg/mL 2.04 -4.5 11.52 9.07 2 5 4 118.95 Å² 2 112.48 m³·mol^-1 39.98 Å³ 4 1 Yes Yes No No DB02906 186.2 2 3 4 3 1 0.8 2 39.9 mg/mL 0.88 -0.67 12.55 -3.7 0 3 2 57.53 Å² 2 49.46 m³·mol^-1 20.33 Å³ 1 1 Yes Yes No No DB02410 467.4 4 8 12 12 2 -1.1 9 0.0596 mg/mL -6.9 -3.9 1.78 5.53 -1 9 4 186.04 Å² 9 105.21 m³·mol^-1 40.57 Å³ 2 1 Yes No No No DB03387 147.1 2 4 5 5 0 0.5 1 23.5 mg/mL -0.077 -0.8 2.79 -6 -1 4 2 77.84 Å² 2 32.09 m³·mol^-1 13.22 Å³ 0 1 Yes No No No DB07944 384.5 2 2 8 6 3 3.5 8 0.000572 mg/mL 1.84 -5.9 7.68 8.85 1 4 3 81.57 Å² 7 107.78 m³·mol^-1 41.99 Å³ 3 1 Yes Yes No Yes DB08319 234.3 2 3 2 3 2 2.3 2 3.02 mg/mL 2.28 -1.9 0.88 -5.6 -1 3 2 57.53 Å² 2 64.32 m³·mol^-1 23.08 Å³ 2 1 Yes Yes No No DB02881 302.4 2 2 6 2 2 5.5 4 0.00573 mg/mL 6.04 -4.7 9.46 -5.7 0 2 2 40.46 Å² 4 91.09 m³·mol^-1 34.09 Å³ 2 1 No No No No DB07797 354.8 2 2 8 5 2 2.7 6 0.00278 mg/mL 3.14 -5.1 10.88 3.68 0 3 2 59.07 Å² 6 93.51 m³·mol^-1 35.46 Å³ 2 1 Yes Yes No No DB08658 181.2 1 2 6 4 0 0.2 5 46.4 mg/mL 0.3 -0.59 3.02 -1 2 1 49.77 Å² 5 44.71 m³·mol^-1 17.93 Å³ 0 1 Yes Yes No No DB01780 680.8 4 6 18 12 4 0.9 14 0.0849 mg/mL 1.35 -3.9 12.24 -3 0 10 4 170.44 Å² 14 175.76 m³·mol^-1 72.67 Å³ 4 0 No No No Yes DB08543 395.5 1 2 8 5 4 4.7 7 0.19 mg/mL 4.43 -3.3 14.08 7.25 1 5 1 48.83 Å² 7 117.4 m³·mol^-1 46.2 Å³ 4 1 Yes Yes No Yes DB08693 258.5 4 4 8 5 1 0.6 4 0.215 mg/mL 0.79 -3.1 5.42 1.17 -1 5 4 93.28 Å² 4 60.31 m³·mol^-1 25.38 Å³ 1 1 Yes Yes No No DB03289 229.1 4 4 7 5 0 -3.6 4 37.5 mg/mL -3.8 -0.79 1.29 8.56 0 5 4 103.78 Å² 4 32.57 m³·mol^-1 16.36 Å³ 0 1 Yes No No No DB08004 311.4 3 3 6 6 3 2.3 5 0.089 mg/mL 2.07 -3.5 15.1 4.38 0 5 3 88.47 Å² 5 103.7 m³·mol^-1 33.53 Å³ 3 1 Yes Yes No No DB04583 317.3 2 3 5 4 3 3.5 4 0.000915 mg/mL 3.78 -5.5 3.81 -1.4 -1 3 2 80.39 Å² 4 92.66 m³·mol^-1 34.67 Å³ 3 1 Yes Yes No No DB03240 239.2 2 4 4 7 2 -1.4 3 25.4 mg/mL -3.3 -0.97 1.92 8.47 0 5 3 112.73 Å² 3 57.54 m³·mol^-1 22.74 Å³ 2 1 Yes No No No DB07014 360.4 0 2 5 6 4 3.6 5 0.0952 mg/mL 3.52 -3.6 -2.1 0 5 0 66.61 Å² 5 101.43 m³·mol^-1 36.18 Å³ 4 1 Yes Yes No No DB07994 421.5 2 2 7 6 5 4.1 7 0.000865 mg/mL 3.89 -5.7 16.3 7.1 1 5 3 88.85 Å² 7 128.34 m³·mol^-1 47.19 Å³ 5 1 Yes Yes No Yes DB02088 167.1 3 3 6 4 0 -2.8 4 31.7 mg/mL -1.3 -0.72 -0.24 10.24 -1 4 3 83.55 Å² 4 38.92 m³·mol^-1 15.96 Å³ 0 1 Yes No No No DB07356 249.4 2 1 5 4 2 0.4 4 0.166 mg/mL 0.33 -3.2 9.26 2 3 2 72.35 Å² 3 70.92 m³·mol^-1 28.34 Å³ 2 1 Yes Yes No No DB07305 267.6 1 4 3 6 2 2.9 2 0.0396 mg/mL 2.8 -3.8 3.13 -4.8 -1 4 1 96.26 Å² 3 62.85 m³·mol^-1 23.74 Å³ 2 1 Yes Yes No No DB06858 413.6 3 2 9 7 3 2.5 6 0.046 mg/mL 1.77 -4 15.22 11.49 2 5 4 111.31 Å² 7 128.98 m³·mol^-1 48.17 Å³ 3 1 Yes Yes No Yes DB03332 223.2 2 3 0 8 3 0.2 0 4.26 mg/mL -1.4 -1.7 11.08 4.19 0 5 3 109.05 Å² 0 61.18 m³·mol^-1 20 Å³ 3 1 Yes No No No DB07911 217.2 0 4 4 4 1 2.2 3 0.195 mg/mL 2.09 -3.1 2.92 -7.5 -1 4 0 74.27 Å² 5 69.23 m³·mol^-1 21.22 Å³ 1 1 Yes Yes No No DB04180 326.3 2 3 5 5 2 1.4 4 0.0189 mg/mL 1.66 -4.2 9.95 -1.3 0 3 2 89.26 Å² 4 77.24 m³·mol^-1 29.95 Å³ 2 1 Yes Yes No No DB01469 453.6 1 2 7 6 6 3.2 6 0.0197 mg/mL 2.66 -4.4 14.68 8.97 1 5 1 68.23 Å² 6 125.67 m³·mol^-1 49.84 Å³ 6 1 Yes Yes No Yes DB08699 295.4 1 3 3 5 3 3.0 3 0.0509 mg/mL 3.16 -3.8 19.98 6.39 0 4 1 69.62 Å² 3 101.08 m³·mol^-1 32.93 Å³ 3 1 Yes Yes No No DB01911 580.7 2 6 10 8 5 4.6 8 0.0383 mg/mL 7.25 -4.2 3.71 5.03 -2 6 3 121.1 Å² 8 168.62 m³·mol^-1 67.56 Å³ 5 0 No No No Yes DB08118 360.5 2 4 6 7 3 2.9 5 0.0908 mg/mL 2.68 -3.6 9.55 2.2 0 5 2 84.73 Å² 5 101.28 m³·mol^-1 37.23 Å³ 3 1 Yes Yes No No DB02147 395.8 4 8 4 12 1 -3.9 0 -2.5 11.4 0 8 0 197.44 Å² 0 16.94 m³·mol^-1 20.01 Å³ 1 1 Yes No No No DB07705 381.7 0 1 6 3 3 4.7 6 0.00148 mg/mL 5.35 -5.4 6.48 0 2 0 27.05 Å² 6 98.26 m³·mol^-1 37.54 Å³ 3 1 No Yes Yes Yes DB02357 356.3 7 7 12 11 2 -3.6 5 570.0 mg/mL -4.1 0.2 11.94 -3 0 11 7 178.53 Å² 5 73.09 m³·mol^-1 32.91 Å³ 2 0 No No No No DB13527 844.4 1 5 26 13 5 7.0 24 0.00116 mg/mL 5.72 -5.9 15.04 7.8 1 8 1 139.72 Å² 23 232.88 m³·mol^-1 94.75 Å³ 5 0 No No No Yes DB04038 396.6 1 1 5 1 4 7.4 4 0.000156 mg/mL 6.63 -6.4 18.27 -1.4 0 1 1 20.23 Å² 4 127.13 m³·mol^-1 51.01 Å³ 4 1 No No Yes No DB08514 312.3 2 3 3 7 4 2.9 3 0.124 mg/mL 1.58 -3.4 10.91 4.85 0 5 4 108.19 Å² 3 86.27 m³·mol^-1 32.74 Å³ 4 1 Yes Yes No No DB08217 265.4 1 3 4 4 1 0.3 3 0.754 mg/mL 0.57 -2.6 14.76 0.37 0 4 1 57.61 Å² 3 68.23 m³·mol^-1 27.51 Å³ 1 1 Yes Yes No No DB04597 250.2 4 5 5 8 2 -2.3 1 476.0 mg/mL -1.5 0.28 2.86 -3.7 -1 8 4 125.68 Å² 1 49.45 m³·mol^-1 22.23 Å³ 2 1 Yes No No No DB03083 311.3 1 1 4 5 3 2.8 4 0.0104 mg/mL 2.79 -4.5 11.31 -2 0 4 1 56.79 Å² 4 89.12 m³·mol^-1 32.55 Å³ 3 1 Yes Yes No No DB08646 310.4 4 2 7 6 3 2.4 6 0.108 mg/mL 2.34 -3.5 9.4 7.64 1 5 5 103.17 Å² 6 92.16 m³·mol^-1 33.85 Å³ 3 1 Yes Yes No Yes DB08160 234.3 3 3 7 4 1 -0.5 5 4.12 mg/mL -0.081 -1.8 8.06 9.84 1 4 3 79.37 Å² 5 58.15 m³·mol^-1 23.54 Å³ 1 1 Yes Yes No No DB08774 309.4 1 2 3 6 4 1.3 3 0.581 mg/mL 0.96 -2.7 10.35 9.07 1 5 2 80.06 Å² 3 90.13 m³·mol^-1 32.9 Å³ 4 1 Yes Yes No No DB08998 278.3 1 0 4 3 3 1.9 4 0.00281 mg/mL 3.82 -5 9.09 1 3 1 33.62 Å² 4 87.06 m³·mol^-1 32.45 Å³ 3 1 Yes Yes Yes No DB03362 174.2 2 2 7 4 0 -2.2 6 170.0 mg/mL -2.7 -0.01 2.84 9.98 1 4 2 66.56 Å² 6 47.88 m³·mol^-1 19.87 Å³ 0 1 Yes No No No DB07102 328.4 2 3 8 6 2 0.1 8 0.0094 mg/mL -0.19 -4.5 1.86 9.31 0 5 3 101.65 Å² 8 90.64 m³·mol^-1 34.76 Å³ 2 1 Yes Yes No No DB06981 217.3 1 2 5 3 2 2.9 4 0.381 mg/mL 3.14 -2.8 4.77 -1 2 2 53.09 Å² 4 62.23 m³·mol^-1 23.51 Å³ 2 1 Yes Yes No No DB08749 418.5 1 2 7 6 4 2.9 6 0.0242 mg/mL 3.35 -4.2 9.03 1 5 1 79 Å² 6 124.75 m³·mol^-1 47.71 Å³ 4 1 Yes Yes No Yes DB06990 346.3 1 4 9 10 2 3.2 8 0.105 mg/mL 0.18 -3.5 3.98 2.93 -1 8 3 138.68 Å² 8 86.89 m³·mol^-1 34.38 Å³ 2 1 Yes Yes No No DB08430 317.3 4 6 7 8 2 0.1 3 13.0 mg/mL -0.26 -1.4 12.46 -3 0 7 4 135.97 Å² 4 74.04 m³·mol^-1 29.37 Å³ 2 1 Yes Yes No No DB01487 293.4 2 2 11 4 1 2.6 9 0.0417 mg/mL 2.39 -3.8 15.63 -0.062 0 3 2 58.56 Å² 9 84.42 m³·mol^-1 33.93 Å³ 1 1 Yes Yes No No DB03142 150.1 4 4 5 5 1 -1.9 1 1070.0 mg/mL -2.3 0.85 11.31 -3 0 5 4 90.15 Å² 1 29.96 m³·mol^-1 13.49 Å³ 1 1 Yes No No No DB02498 662.5 8 12 17 20 5 -5.3 11 1.83 mg/mL -10 -2.6 1.86 4.93 -1 14 8 309.03 Å² 11 145.74 m³·mol^-1 59.2 Å³ 5 0 No No No Yes DB08490 425.9 2 4 8 7 3 2.2 6 0.0115 mg/mL 2.25 -4.6 8.82 -4.1 0 5 2 101.93 Å² 6 104.02 m³·mol^-1 41.11 Å³ 3 1 Yes Yes No Yes DB07353 210.3 4 2 7 4 1 0.2 5 2.17 mg/mL -0.14 -2 10.42 9.78 2 4 4 92.5 Å² 5 59.54 m³·mol^-1 23.58 Å³ 1 1 Yes Yes No No DB11425 445.0 4 5 16 6 2 2.8 12 0.0229 mg/mL 2.51 -4.3 4.31 -2.9 -1 6 4 107.22 Å² 12 114.75 m³·mol^-1 47.63 Å³ 2 1 Yes Yes No No DB03042 246.1 6 8 12 9 0 -3.8 6 20.0 mg/mL -2.9 -1.1 1.48 -3.5 -3 8 6 164.75 Å² 6 43.18 m³·mol^-1 18.92 Å³ 0 1 No No No No DB03607 345.6 5 5 12 8 1 -2.4 8 0.258 mg/mL -3.4 -3.2 1.68 8.34 -1 7 5 142.11 Å² 8 78.05 m³·mol^-1 33.74 Å³ 1 1 Yes No No No DB07071 263.1 3 1 6 6 2 -0.2 6 0.37 mg/mL 1.68 -2.8 14.65 11.63 1 6 3 103.09 Å² 5 67.21 m³·mol^-1 29.47 Å³ 2 1 Yes Yes No No DB07281 199.3 2 1 3 3 2 1.9 3 0.656 mg/mL 1.72 -2.5 7.12 1 3 2 50.94 Å² 3 63.72 m³·mol^-1 22.1 Å³ 2 1 Yes Yes No No DB03117 853.6 10 16 31 25 3 -5.3 22 3.9 mg/mL -5.4 -2.3 0.83 4.98 -5 18 10 383.86 Å² 22 182.8 m³·mol^-1 76.17 Å³ 3 0 No No No Yes DB03809 311.4 1 3 6 6 3 2.8 6 0.0724 mg/mL 2.82 -3.6 18.6 5.07 0 5 1 78.85 Å² 6 91 m³·mol^-1 34.49 Å³ 3 1 Yes Yes No Yes DB07436 163.2 1 1 4 2 1 1.9 3 0.792 mg/mL 1.81 -2.3 16.14 -0.48 0 1 1 29.1 Å² 3 48.43 m³·mol^-1 18.21 Å³ 1 1 Yes Yes Yes No DB08274 298.4 1 2 4 3 3 3.1 3 0.0285 mg/mL 4.45 -4 7.56 -6.1 0 2 1 46.53 Å² 3 88.22 m³·mol^-1 33.24 Å³ 3 1 Yes Yes No No DB06830 276.2 5 7 12 7 0 -1.1 7 11.0 mg/mL -0.035 -1.4 0.69 -5.2 -2 7 5 135.29 Å² 7 57.59 m³·mol^-1 23.73 Å³ 0 1 Yes Yes No No DB01788 121.1 0 0 0 3 1 0.0 0 0.157 mg/mL -0.57 -2.9 5.41 0 3 1 48.57 Å² 0 45.51 m³·mol^-1 12.33 Å³ 1 1 Yes No No No DB06947 331.4 3 2 8 7 2 0.0 5 0.114 mg/mL -0.26 -3.5 15.28 11.48 2 5 4 125.3 Å² 6 103.01 m³·mol^-1 36.51 Å³ 2 1 Yes Yes No No DB03554 238.0 0 2 0 4 1 2.2 0 8.12 mg/mL 0.13 -1.5 8.14 -6.6 0 2 2 58.2 Å² 0 39.32 m³·mol^-1 14.65 Å³ 1 1 Yes No No No DB02954 135.1 3 5 6 6 0 -1.0 2 22.6 mg/mL -0.86 -0.78 2.48 -6 -2 5 3 98.07 Å² 2 24.07 m³·mol^-1 10.3 Å³ 0 1 Yes No No No DB07620 459.2 0 6 2 8 2 4.8 3 0.000266 mg/mL 5.41 -6.2 18.1 0 6 0 125.78 Å² 5 94.86 m³·mol^-1 35.09 Å³ 2 1 No Yes No No DB07626 446.0 2 1 9 6 3 4.4 8 0.00314 mg/mL 4.9 -5.2 11.55 9.28 1 5 2 76.82 Å² 8 128.67 m³·mol^-1 50.7 Å³ 3 1 Yes Yes No Yes DB13736 218.3 1 0 4 3 2 2.0 4 0.316 mg/mL 2.13 -2.8 9.26 1 3 1 33.62 Å² 4 64.5 m³·mol^-1 25.01 Å³ 2 1 Yes Yes Yes No DB03333 342.5 2 2 7 5 2 2.3 6 0.00512 mg/mL 3.12 -4.8 10.16 -2.2 0 3 2 81.42 Å² 6 89.17 m³·mol^-1 34.36 Å³ 2 1 Yes Yes No No DB07159 470.5 3 4 7 11 4 3.1 7 0.0291 mg/mL 3.63 -4.2 10.9 2.77 0 10 3 128.75 Å² 7 122 m³·mol^-1 45.81 Å³ 4 1 Yes Yes No Yes DB07962 461.2 2 3 8 5 2 3.7 6 0.011 mg/mL 4.12 -4.6 6.83 -1.5 -1 3 2 75.63 Å² 6 96.5 m³·mol^-1 38.03 Å³ 2 1 Yes Yes No No DB03485 164.2 4 4 4 5 1 -2.0 0 827.0 mg/mL -1.9 0.7 11.3 -3.6 0 5 4 90.15 Å² 0 34.38 m³·mol^-1 15.18 Å³ 1 1 Yes No No No DB02360 376.3 2 4 6 4 4 4.0 4 0.0016 mg/mL 3.93 -5.4 1.54 -7.8 -1 4 2 74.6 Å² 4 104.71 m³·mol^-1 38.39 Å³ 4 1 Yes Yes No No DB13701 671.0 4 5 9 8 1 1.2 5 0.102 mg/mL 1.62 -3.8 2.13 -2.2 -1 5 4 124.6 Å² 5 115.04 m³·mol^-1 43.85 Å³ 1 1 No No No No DB03026 171.0 4 5 7 7 0 -2.7 3 13.8 mg/mL -2 -1.1 1.32 -5.6 -2 5 4 116.09 Å² 3 28.81 m³·mol^-1 12.04 Å³ 0 1 Yes No No No DB01854 201.0 1 2 1 3 1 0.4 1 16.7 mg/mL 0.37 -1.1 13.07 1.97 0 2 1 55.98 Å² 1 40.6 m³·mol^-1 15.11 Å³ 1 1 Yes No No No DB03651 229.1 1 7 1 10 1 1.6 0 0.194 mg/mL 1.49 -3.1 1.35 -8.5 -1 7 1 157.69 Å² 3 50.01 m³·mol^-1 16.81 Å³ 1 1 Yes No No No DB06995 398.4 3 3 8 7 3 3.1 5 0.00366 mg/mL 3.03 -5 10.63 7.54 1 4 3 106.34 Å² 5 103.42 m³·mol^-1 37.31 Å³ 3 1 Yes Yes No No DB08940 322.4 0 3 5 5 3 2.4 5 0.113 mg/mL 2.7 -3.4 4.17 -7.3 -1 3 0 57.69 Å² 5 89.37 m³·mol^-1 33.64 Å³ 3 1 Yes Yes No No DB02963 322.8 1 4 3 6 3 2.4 3 0.0314 mg/mL 1.85 -4 16.96 1.35 0 5 1 76.36 Å² 3 91.38 m³·mol^-1 31.08 Å³ 3 1 Yes Yes No No DB04167 188.2 3 4 7 6 0 -1.6 5 21.9 mg/mL -1.9 -0.93 3.76 -1.4 -1 4 3 109.49 Å² 5 42.55 m³·mol^-1 17.82 Å³ 0 1 Yes No No No DB03403 323.2 5 7 8 11 2 -2.7 4 16.3 mg/mL -3.3 -1.3 1.23 -0.62 -2 9 5 175.14 Å² 4 65.42 m³·mol^-1 26.89 Å³ 2 1 Yes No No No DB04615 500.7 2 2 13 5 5 8.5 13 0.000751 mg/mL 5.88 -5.8 11.33 9.94 2 4 3 66.05 Å² 13 155.8 m³·mol^-1 60.16 Å³ 5 0 No No No Yes DB02722 208.2 4 5 6 7 1 -2.3 2 334.0 mg/mL -2 0.21 3.34 -3.7 -1 7 4 116.45 Å² 2 40.54 m³·mol^-1 18.32 Å³ 1 1 Yes No No No DB13844 354.5 1 2 7 4 3 3.6 6 0.000371 mg/mL -0.62 -6 11.05 -4.5 1 2 1 46.53 Å² 6 114.14 m³·mol^-1 39.33 Å³ 3 1 Yes No No Yes DB03988 146.2 3 1 5 4 0 -1.6 5 10.4 mg/mL -1.5 -1.2 16.63 10.21 2 2 3 96.75 Å² 5 50.92 m³·mol^-1 16.72 Å³ 0 1 Yes No No No DB03851 253.3 1 2 5 3 3 3.1 4 0.0315 mg/mL 3.32 -3.9 4.94 -1 2 1 42.23 Å² 4 73.91 m³·mol^-1 27.88 Å³ 3 1 Yes Yes No No DB04698 343.3 1 6 3 9 4 1.9 3 0.118 mg/mL 2.29 -3.5 -1.2 7.77 -1 8 2 121.58 Å² 1 108.13 m³·mol^-1 31.42 Å³ 4 1 Yes Yes No No DB15490 409.6 1 4 4 5 5 4.5 4 0.0159 mg/mL 3.93 -4.4 17.85 1.36 0 4 1 78.91 Å² 3 127.19 m³·mol^-1 47.55 Å³ 5 1 Yes Yes No No DB03739 205.2 5 6 6 7 1 -1.5 1 95.6 mg/mL -2 -0.33 3.33 -3.2 -1 7 5 130.58 Å² 1 42.52 m³·mol^-1 18.05 Å³ 1 1 Yes No No No DB02853 115.1 2 2 2 3 1 -2.3 1 365.0 mg/mL -2.6 0.5 1.94 11.33 0 3 2 49.33 Å² 1 28.06 m³·mol^-1 11.39 Å³ 1 1 Yes No No No DB04569 136.1 0 1 3 2 1 1.6 3 2.2 mg/mL 1.6 -1.8 -6.8 0 1 0 26.3 Å² 3 37.53 m³·mol^-1 13.97 Å³ 1 1 Yes No Yes No DB02314 879.6 11 17 31 28 3 -4.8 20 9.13 mg/mL -6 -2 1.73 -4 20 12 422.21 Å² 20 178.27 m³·mol^-1 76.45 Å³ 3 0 No No No Yes DB04213 260.4 2 1 7 3 2 3.4 5 0.0242 mg/mL 3.34 -4 15.47 -0.62 0 1 2 41.13 Å² 5 77.92 m³·mol^-1 31.15 Å³ 2 1 Yes Yes No No DB08432 338.3 3 5 7 9 2 1.3 4 3.01 mg/mL -0.35 -2 1.82 -3.2 -2 6 4 128.56 Å² 4 74.28 m³·mol^-1 29.86 Å³ 2 1 Yes Yes No No DB03476 286.4 1 0 3 2 4 4.2 2 0.000395 mg/mL 4.09 -5.9 11.32 1 2 2 49.87 Å² 3 101.21 m³·mol^-1 33.82 Å³ 4 1 Yes Yes No No DB08163 393.4 4 5 11 11 3 -1.1 9 2.68 mg/mL -0.38 -2.2 12.47 8.54 1 10 4 157.8 Å² 9 103.88 m³·mol^-1 41.47 Å³ 3 1 Yes Yes No Yes DB04657 235.3 1 1 3 3 2 2.1 1 0.536 mg/mL 1.51 -2.6 13.24 -2.1 0 2 1 38.33 Å² 2 69.1 m³·mol^-1 24.87 Å³ 2 1 Yes Yes Yes No DB04746 280.4 1 2 15 2 0 6.8 13 0.000149 mg/mL 6.42 -6.3 5.02 -1 2 1 37.3 Å² 14 88.52 m³·mol^-1 36.57 Å³ 0 0 No No No No DB01034 223.3 1 2 7 4 1 0.8 7 1.6 mg/mL -0.33 -2.1 -3.4 12.56 0 4 2 73.68 Å² 7 73.48 m³·mol^-1 23.62 Å³ 1 1 Yes Yes No No DB03795 146.1 2 4 5 4 0 -0.1 2 109.0 mg/mL 0.58 -0.13 3.25 -2.8 -1 4 2 74.6 Å² 3 33.47 m³·mol^-1 13.83 Å³ 0 1 Yes No No No DB04509 342.4 2 3 4 5 5 1.4 2 0.0208 mg/mL -2.5 -4.3 7.4 -3.9 1 4 2 66.76 Å² 2 104.64 m³·mol^-1 36.23 Å³ 5 1 Yes No No No DB02296 88.1 1 1 3 1 0 1.2 2 38.0 mg/mL 1.09 -0.37 17.17 -1.9 0 1 1 20.23 Å² 2 26.68 m³·mol^-1 11.03 Å³ 0 1 Yes No Yes No DB02356 281.3 3 5 8 9 2 -5.0 6 2.57 mg/mL -4.3 -2 3.24 8.12 0 7 4 144.9 Å² 6 66.88 m³·mol^-1 26.41 Å³ 2 1 Yes No No No DB03373 455.6 1 1 6 7 5 3.7 4 0.0152 mg/mL 2.5 -4.5 12.45 2 5 3 105.75 Å² 5 156.9 m³·mol^-1 51.67 Å³ 5 1 Yes No No No DB02135 454.3 6 10 17 15 2 -1.6 11 3.41 mg/mL -3.9 -2.1 1.81 -3 -2 10 8 229.43 Å² 11 106.28 m³·mol^-1 40.86 Å³ 2 0 No No No No DB02205 314.4 1 2 4 4 3 2.7 3 0.022 mg/mL 3.3 -4.2 14.3 -3.1 0 3 1 55.76 Å² 3 88.97 m³·mol^-1 35.05 Å³ 3 1 Yes Yes No No DB02985 277.0 1 3 0 6 2 1.1 0 1.37 mg/mL 0.46 -2.3 7.06 2.61 0 5 3 96.16 Å² 0 51.13 m³·mol^-1 19.31 Å³ 2 1 Yes No No No DB04474 299.3 2 3 4 4 3 3.4 3 0.0151 mg/mL 2.11 -4.3 -2 -0.083 -1 4 2 66.4 Å² 3 81.62 m³·mol^-1 30.35 Å³ 3 1 Yes Yes No No DB03776 74.1 1 2 2 2 0 -0.5 1 658.0 mg/mL -0.63 0.95 14.01 -3.2 0 2 1 37.3 Å² 1 17.91 m³·mol^-1 7.16 Å³ 0 1 Yes No Yes No DB04302 210.3 1 2 3 2 1 2.8 1 0.499 mg/mL 2.55 -2.6 6.82 -6.1 -1 2 1 37.3 Å² 2 62.01 m³·mol^-1 22.6 Å³ 1 1 Yes Yes Yes No DB13261 409.8 2 3 4 6 5 1.4 3 0.055 mg/mL -0.17 -3.9 5.7 9.37 0 6 2 86.87 Å² 6 99.09 m³·mol^-1 38.98 Å³ 10 1 No No No Yes DB13502 293.4 0 0 3 1 3 5.1 3 0.00129 mg/mL 4.95 -5.4 9.99 1 1 0 3.24 Å² 3 105.64 m³·mol^-1 35.53 Å³ 3 1 Yes Yes Yes No DB03203 299.5 3 2 17 3 0 5.2 15 0.0039 mg/mL 4.57 -4.9 14.12 9.23 1 3 3 66.48 Å² 15 91.89 m³·mol^-1 39.37 Å³ 0 1 Yes Yes No No DB02163 121.2 1 0 0 1 1 1.9 0 5.07 mg/mL 2.17 -1.4 4.65 0 1 1 26.02 Å² 0 40.84 m³·mol^-1 14.46 Å³ 1 1 Yes No Yes No DB04103 126.1 1 1 0 4 1 0.6 0 11.5 mg/mL -4.3 -1.2 8.52 -4.8 1 2 2 58.13 Å² 0 33.65 m³·mol^-1 12.27 Å³ 1 1 Yes No No No DB13607 475.4 4 0 6 10 3 1.7 10 0.0577 mg/mL 3.4 -3.9 10.07 4 10 8 150 Å² 2 171.62 m³·mol^-1 47.38 Å³ 3 1 No No No No DB08475 278.3 1 2 9 5 1 1.0 8 9.5 mg/mL 1.72 -1.5 1.36 -4.1 -1 4 1 64.99 Å² 8 69.37 m³·mol^-1 28.87 Å³ 1 1 Yes Yes No No DB02733 432.9 4 6 10 9 3 3.8 8 0.0662 mg/mL 2.57 -3.8 3.54 4.46 -1 8 4 125.19 Å² 8 116.36 m³·mol^-1 45.38 Å³ 3 1 Yes Yes No Yes DB11582 563.6 5 6 12 11 4 -3.8 7 0.348 mg/mL -0.16 -3.2 12.2 -1.2 0 10 5 164.01 Å² 7 145.06 m³·mol^-1 57.72 Å³ 4 1 No No No Yes DB07420 386.4 3 6 11 7 2 1.6 8 0.535 mg/mL 2.27 -2.9 -1.1 -8.7 -2 6 3 121.13 Å² 8 92.11 m³·mol^-1 35.9 Å³ 2 1 Yes Yes No No DB07967 428.5 1 5 8 9 5 3.2 9 0.208 mg/mL 3.4 -3.3 12.69 6.79 0 7 1 106.47 Å² 8 120.35 m³·mol^-1 46.83 Å³ 5 1 Yes Yes No Yes DB01632 390.1 7 10 14 14 1 -5.8 7 11.6 mg/mL -3 -1.5 1.09 -3.7 -4 11 7 229.74 Å² 7 62.58 m³·mol^-1 27.46 Å³ 1 0 No No No No DB03361 468.4 5 8 11 12 3 -1.2 7 2.87 mg/mL -3.2 -2.2 2.06 4.89 -2 10 5 174.57 Å² 7 110.35 m³·mol^-1 42.33 Å³ 3 1 Yes No No Yes DB02317 260.1 6 7 9 9 1 -3.6 3 32.3 mg/mL -3.1 -0.91 1.16 -3 -2 8 6 156.91 Å² 3 46.8 m³·mol^-1 20.62 Å³ 1 1 No No No No DB14072 641.8 3 5 24 12 2 4.8 21 0.000514 mg/mL 4.84 -6.1 12.16 -5 0 5 3 158.36 Å² 21 169.65 m³·mol^-1 69.92 Å³ 2 0 No No No No DB09181 466.6 0 4 9 8 4 4.5 8 0.0261 mg/mL 4.72 -4.2 7.59 1 5 0 71.82 Å² 8 132.38 m³·mol^-1 49.61 Å³ 4 1 Yes No No Yes DB03953 191.3 3 2 7 5 0 -3.0 5 3.51 mg/mL -3 -1.7 2.69 9.23 0 3 4 101.37 Å² 5 49.32 m³·mol^-1 19.42 Å³ 0 1 Yes No No No DB03541 477.5 4 7 14 11 3 2.3 11 0.0204 mg/mL 1.02 -4.4 3.24 1.02 -2 10 5 174.42 Å² 10 127.72 m³·mol^-1 48.8 Å³ 3 1 Yes Yes No Yes DB09235 631.7 1 4 10 10 5 5.9 9 0.000248 mg/mL 5.44 -6.4 19.49 2.33 0 6 1 120.24 Å² 11 175.4 m³·mol^-1 64.96 Å³ 5 0 No No No Yes DB07671 282.3 1 5 6 7 1 5.0 5 0.0122 mg/mL 4.57 -4.4 4.57 -7.5 -1 5 1 111.87 Å² 7 75.28 m³·mol^-1 28.28 Å³ 1 1 Yes Yes No No DB11504 289.4 0 1 8 3 2 3.9 8 0.0437 mg/mL 4.01 -3.8 8.96 1 2 0 29.54 Å² 8 86.13 m³·mol^-1 34.2 Å³ 2 1 Yes Yes Yes No DB01629 262.2 3 5 5 8 2 0.0 2 60.7 mg/mL -2.2 -0.64 7.67 -3 0 6 4 119.33 Å² 2 52.77 m³·mol^-1 21.9 Å³ 2 1 Yes No No No DB07684 251.3 1 3 3 4 2 2.0 2 0.27 mg/mL 1.21 -3 -2 4.85 -1 4 1 57.61 Å² 2 67.56 m³·mol^-1 25.66 Å³ 2 1 Yes Yes No No DB01737 432.5 3 4 11 9 2 1.4 9 0.0392 mg/mL 0.54 -4 10.32 11.31 1 6 4 151.44 Å² 9 122.6 m³·mol^-1 44.45 Å³ 2 1 Yes Yes No No DB04023 619.3 9 14 17 22 4 -5.2 9 7.6 mg/mL -5 -1.9 1.72 -3.7 -3 17 10 344.5 Å² 9 118.38 m³·mol^-1 49.01 Å³ 4 0 No No No Yes DB02730 210.2 4 4 6 5 1 -1.8 2 269.0 mg/mL -1.6 0.11 11.32 -3 0 5 4 90.15 Å² 2 46.78 m³·mol^-1 20.12 Å³ 1 1 Yes No No No DB07937 446.5 1 3 10 8 4 3.3 10 0.0616 mg/mL 3.65 -3.9 16.53 6.39 0 7 1 77.33 Å² 10 119.41 m³·mol^-1 47.26 Å³ 4 1 Yes Yes No Yes DB13340 337.6 2 1 13 2 1 5.8 12 0.000974 mg/mL 5.61 -5.5 13.87 9.76 1 2 2 32.26 Å² 12 103.99 m³·mol^-1 43.08 Å³ 1 0 No No No No DB03277 504.4 11 11 18 16 3 -6.8 7 554.0 mg/mL -6.5 0.04 11.22 -3.6 0 16 11 268.68 Å² 7 100.75 m³·mol^-1 45.97 Å³ 3 0 No No No Yes DB07143 351.4 2 2 8 5 3 2.1 6 0.0307 mg/mL 1.95 -4.1 15.39 7.7 1 3 2 75.43 Å² 6 101.43 m³·mol^-1 37.08 Å³ 3 1 Yes Yes No Yes DB01397 137.1 1 3 1 3 1 2.7 0 0.0686 mg/mL 1.98 -3.6 2.79 -6.3 -1 3 1 60.36 Å² 2 46.13 m³·mol^-1 12.38 Å³ 2 1 Yes Yes No No DB14119 317.5 4 3 19 4 0 4.6 16 0.0446 mg/mL 3.7 -3.8 13.45 8.91 1 4 4 86.71 Å² 16 92.29 m³·mol^-1 41.05 Å³ 0 1 Yes Yes No No DB15491 328.8 1 1 1 4 4 3.0 1 0.0786 mg/mL 3.94 -3.6 12.69 3.83 0 3 1 41.57 Å² 1 90.66 m³·mol^-1 33.7 Å³ 4 1 Yes Yes No No DB01724 105.1 3 2 4 3 0 -1.5 2 805.0 mg/mL -1.5 0.88 14.64 9.3 1 3 3 66.48 Å² 2 26.59 m³·mol^-1 11.14 Å³ 0 1 Yes No No No DB01899 236.1 4 5 7 8 1 -4.6 4 1.79 mg/mL -6 -2.2 0.56 8.98 -2 6 5 139.92 Å² 4 49.1 m³·mol^-1 19.8 Å³ 1 1 Yes No No No DB03328 161.0 0 2 1 2 0 -0.6 0 -0.3 0 2 1 34.14 Å² 0 9.44 m³·mol^-1 7.48 Å³ 0 1 Yes No Yes No DB03514 150.2 1 1 3 2 1 2.3 2 7.42 mg/mL 2.25 -1.3 10.03 -4.9 0 2 1 29.46 Å² 2 44.19 m³·mol^-1 15.99 Å³ 1 1 Yes No Yes No DB03609 267.2 3 5 4 9 3 -0.7 2 12.3 mg/mL -1.5 -1.3 11.97 2.99 0 8 4 134.99 Å² 2 63.09 m³·mol^-1 25.31 Å³ 3 1 Yes No No No DB13419 294.3 2 1 6 6 2 1.2 5 0.356 mg/mL 0.68 -2.9 14.45 9.52 1 5 2 68.82 Å² 5 79.36 m³·mol^-1 32.09 Å³ 2 1 Yes Yes No No DB04423 711.6 4 8 16 12 8 5.3 12 0.807 mg/mL 5.63 -3 3.48 -4 8 4 168.92 Å² 12 182.21 m³·mol^-1 76.44 Å³ 8 0 No No No Yes DB01798 206.0 3 5 7 7 0 -2.2 4 13.0 mg/mL -0.71 -1.2 1.78 -2 5 3 113.29 Å² 4 34.76 m³·mol^-1 14.35 Å³ 0 1 Yes No No No DB13813 393.7 0 0 0 0 0 2.7 0 0.143 mg/mL 4.65 -3.4 0 0 0 0 Å² 0 45.24 m³·mol^-1 17.59 Å³ 0 1 Yes No Yes No DB02238 148.2 1 3 5 3 0 0.2 3 7.44 mg/mL 1.12 -1.3 3.3 -9.7 -1 3 1 54.37 Å² 4 35.07 m³·mol^-1 14.21 Å³ 0 1 Yes No No No DB02828 134.1 1 3 5 3 0 -0.2 4 36.9 mg/mL 0.005 -0.56 4.08 -8 -1 3 1 54.37 Å² 4 27.1 m³·mol^-1 11.38 Å³ 0 1 Yes No No No DB01512 303.4 3 3 3 5 5 0.7 0 20.6 mg/mL 0.2 -1.2 7.44 11.56 1 5 3 73.16 Å² 0 80.46 m³·mol^-1 31.43 Å³ 5 1 Yes Yes No No DB01677 116.1 2 4 4 4 0 -0.4 0 24.1 mg/mL -0.041 -0.68 3.55 -2 4 2 74.6 Å² 2 24.61 m³·mol^-1 9.35 Å³ 0 1 Yes No No No DB04455 118.2 1 2 3 3 0 -0.1 2 1.75 mg/mL -4.5 -1.9 2.26 0 2 1 37.3 Å² 2 41.99 m³·mol^-1 12.52 Å³ 0 1 Yes No Yes No DB14062 866.1 6 7 17 15 3 5.9 12 0.0128 mg/mL 5.59 -4.8 11.68 -3 0 12 6 225.92 Å² 12 232.65 m³·mol^-1 93.53 Å³ 3 0 No No No Yes DB02552 314.2 3 5 11 7 0 0.7 8 0.902 mg/mL 1.96 -2.5 1.77 -2 5 3 113.29 Å² 8 72.93 m³·mol^-1 28.52 Å³ 0 1 Yes Yes No No DB03423 431.3 5 7 10 11 3 -4.2 7 8.42 mg/mL -5.3 -1.7 1.31 9.5 0 11 5 182.63 Å² 7 98.04 m³·mol^-1 36.6 Å³ 3 1 No No No Yes DB02837 260.2 5 7 8 9 1 -3.5 3 107.0 mg/mL -4.7 -0.38 -2 -3 -1 8 5 153.75 Å² 3 45.92 m³·mol^-1 21.51 Å³ 1 1 Yes No No No DB03894 171.2 1 0 3 1 2 1.8 3 0.0249 mg/mL 2.3 -3.8 8.69 1 1 1 12.03 Å² 2 54.47 m³·mol^-1 20.14 Å³ 2 1 Yes Yes Yes No DB01829 735.5 9 14 25 23 3 -5.7 17 -6 0.83 4.89 -4 16 9 346.56 Å² 17 155.01 m³·mol^-1 64.45 Å³ 3 0 No No No Yes DB07109 194.2 2 3 5 4 1 1.4 2 0.871 mg/mL 1.67 -2.4 3.58 -4.9 -1 4 2 66.76 Å² 3 51.5 m³·mol^-1 19.36 Å³ 1 1 Yes Yes No No DB07408 233.2 1 4 3 6 2 2.3 2 0.0793 mg/mL 2.2 -3.5 3.13 -4.9 -1 4 1 96.26 Å² 3 58.04 m³·mol^-1 21.24 Å³ 2 1 Yes Yes No No DB06728 93.1 1 0 0 1 1 1.2 0 18.0 mg/mL 1.14 -0.71 4.64 0 1 1 26.02 Å² 0 30.76 m³·mol^-1 10.29 Å³ 1 1 Yes No Yes No DB01578 789.1 6 8 16 11 1 -1.2 9 0.335 mg/mL -0.88 -3.4 11.75 -2 0 8 6 176.5 Å² 9 142.05 m³·mol^-1 55.68 Å³ 1 0 No No No No DB04200 358.4 2 3 8 6 3 3.2 6 0.0121 mg/mL 3.29 -4.5 9.64 -4.6 0 5 2 85.22 Å² 6 95.63 m³·mol^-1 36.86 Å³ 3 1 Yes Yes No Yes DB08066 303.3 1 3 4 6 4 2.3 3 0.0386 mg/mL 3.07 -3.9 9.92 3.82 0 3 3 86.46 Å² 3 98.92 m³·mol^-1 32.01 Å³ 4 1 Yes Yes No No DB03077 300.4 2 2 13 7 1 0.1 12 0.71 mg/mL -0.28 -2.6 -1 0 7 2 99.88 Å² 13 80.15 m³·mol^-1 34.48 Å³ 1 1 Yes Yes No No DB03295 434.6 7 5 22 11 0 -5.0 17 -8.3 1.87 10.89 2 11 8 199.14 Å² 17 112.45 m³·mol^-1 47.62 Å³ 0 0 No No No No DB08260 332.5 4 3 12 6 2 1.3 7 0.805 mg/mL 1.4 -2.6 12.49 -3 0 4 4 85.19 Å² 7 87.5 m³·mol^-1 36.35 Å³ 2 1 Yes Yes No No DB08484 275.3 3 3 7 6 1 0.1 4 0.356 mg/mL 0.034 -2.9 4.35 2.11 -1 4 4 101.29 Å² 3 68.53 m³·mol^-1 26.73 Å³ 1 1 Yes Yes No No DB03828 244.1 2 5 6 6 1 -0.4 4 1.17 mg/mL 0.95 -2.3 1.73 -7 -2 5 2 100.9 Å² 4 57.12 m³·mol^-1 20.34 Å³ 1 1 Yes Yes No No DB13355 388.4 0 3 6 7 3 1.6 6 0.0257 mg/mL 3.38 -4.2 -4.9 0 4 0 88.13 Å² 6 99.65 m³·mol^-1 39.98 Å³ 3 1 Yes Yes No Yes DB07243 285.3 0 2 3 5 4 2.3 3 0.983 mg/mL 1.78 -2.5 11.64 9.33 1 3 1 58.22 Å² 3 79.3 m³·mol^-1 30.32 Å³ 4 1 Yes Yes No No DB04317 235.0 3 5 6 5 0 -0.5 2 5.36 mg/mL -0.21 -1.6 1.72 -2 5 3 94.83 Å² 3 52.86 m³·mol^-1 16.73 Å³ 0 1 Yes No No No DB04239 312.4 2 2 4 5 3 2.7 4 0.0462 mg/mL 1.87 -3.8 11.39 9.21 1 4 3 93.5 Å² 4 92.08 m³·mol^-1 33.54 Å³ 3 1 Yes Yes No No DB07263 495.3 2 4 9 4 3 4.6 7 0.000507 mg/mL 5.46 -6 0.49 -7.6 -1 4 2 74.6 Å² 7 114.8 m³·mol^-1 42.36 Å³ 3 1 No No No Yes DB08792 234.1 1 2 4 3 1 2.2 2 2.31 mg/mL 2.05 -2 9.39 -5.9 0 2 1 40.54 Å² 2 55.99 m³·mol^-1 20.9 Å³ 1 1 Yes Yes No No DB03737 385.4 4 3 7 7 3 0.2 6 0.0201 mg/mL 1.01 -4.3 11.32 8.9 1 5 5 120.6 Å² 6 101.5 m³·mol^-1 39.02 Å³ 3 1 Yes Yes No Yes DB08213 400.4 0 4 5 7 4 2.2 5 0.0535 mg/mL 1.98 -3.9 -4.7 0 5 0 83.99 Å² 4 103.31 m³·mol^-1 39.4 Å³ 4 1 Yes Yes No No DB01630 574.7 3 5 17 10 3 4.2 14 0.0101 mg/mL 4.33 -4.8 8.71 5.11 0 7 3 128.28 Å² 13 157.24 m³·mol^-1 63.92 Å³ 3 0 No No No Yes DB03522 191.1 3 5 8 7 0 -3.9 6 20.9 mg/mL -4 -0.96 1.51 8.6 -1 6 3 126.92 Å² 6 37.39 m³·mol^-1 16.43 Å³ 0 1 Yes No No No DB07492 412.0 3 5 8 7 1 1.2 5 0.344 mg/mL 0.56 -3.1 7.67 -2.8 0 5 3 115.38 Å² 6 78.83 m³·mol^-1 30.17 Å³ 1 1 Yes Yes No No DB07185 305.7 2 3 7 5 2 3.5 5 0.0137 mg/mL 3.64 -4.4 3.56 -4.9 -1 4 2 75.63 Å² 5 78.94 m³·mol^-1 29.98 Å³ 2 1 Yes Yes No No DB08233 339.4 2 4 6 7 4 4.3 5 0.0426 mg/mL 4.07 -3.9 8.93 2.39 0 6 3 95.95 Å² 5 94.52 m³·mol^-1 36.83 Å³ 4 1 Yes Yes No No DB08795 375.4 2 4 7 9 3 2.5 5 0.611 mg/mL 1.19 -2.8 3.32 -6.4 -1 6 2 116.14 Å² 5 92.16 m³·mol^-1 35.87 Å³ 3 1 Yes Yes No No DB04700 339.3 6 8 13 11 0 -5.6 10 16.3 mg/mL -5.1 -1.3 -0.22 9.31 -2 9 6 196.12 Å² 10 69.88 m³·mol^-1 30.78 Å³ 0 1 No No No No DB03744 425.9 2 4 9 7 4 3.1 6 0.0215 mg/mL 2.51 -4.3 3.85 -2 -1 4 3 102.5 Å² 6 111.49 m³·mol^-1 43.72 Å³ 4 1 Yes Yes No Yes DB03967 266.4 1 3 13 4 0 4.7 12 0.0113 mg/mL 4.42 -4.4 -1.5 -1 3 1 63.6 Å² 12 68.93 m³·mol^-1 31.5 Å³ 0 1 Yes Yes No No DB08083 280.3 1 4 2 6 3 0.7 2 0.346 mg/mL 0.93 -2.9 9.29 2.67 0 4 2 101.73 Å² 2 77.06 m³·mol^-1 27.26 Å³ 3 1 Yes Yes No No DB04471 428.6 1 1 7 4 5 5.7 6 0.0122 mg/mL 5.7 -4.5 9.63 8.77 1 4 1 35.94 Å² 6 131.3 m³·mol^-1 49.66 Å³ 5 1 No No Yes Yes DB02875 270.3 2 2 3 5 3 1.8 1 0.0402 mg/mL 1.64 -3.9 8.4 10.58 1 3 3 103.35 Å² 2 105.29 m³·mol^-1 27.36 Å³ 3 1 Yes Yes No No DB08060 193.2 2 3 5 4 1 0.9 4 0.949 mg/mL 1.02 -2.3 4.27 2.4 -1 4 2 80.39 Å² 4 52.05 m³·mol^-1 19.58 Å³ 1 1 Yes Yes No No DB13695 340.5 1 2 10 4 2 3.3 9 0.00162 mg/mL -0.73 -5.4 11.18 -4.5 1 2 1 46.53 Å² 9 104.9 m³·mol^-1 38.73 Å³ 2 1 Yes No No No DB14523 95.0 3 4 3 4 0 -2.0 0 -1 1.8 -2 4 0 86.25 Å² 0 11.29 m³·mol^-1 4.93 Å³ 0 1 Yes No No No DB13394 181.2 3 3 5 4 1 0.5 3 8.68 mg/mL -0.18 -1.3 7.5 8.24 1 4 3 69.56 Å² 3 48.56 m³·mol^-1 18.32 Å³ 1 1 Yes Yes No No DB07636 279.4 1 4 7 4 2 3.7 6 0.0144 mg/mL 3.69 -4.3 4.46 -0.56 -1 4 1 67.26 Å² 6 74.64 m³·mol^-1 30.08 Å³ 2 1 Yes Yes No No DB08566 274.1 4 4 8 5 2 1.2 4 0.0446 mg/mL 1.27 -3.8 6.15 2.04 -1 5 4 93.28 Å² 4 71.95 m³·mol^-1 28.68 Å³ 2 1 Yes Yes No No DB04283 215.0 0 3 0 5 2 1.8 0 1.05 mg/mL 0.33 -2.3 7.73 -0.38 0 3 2 70.14 Å² 0 43.85 m³·mol^-1 15.34 Å³ 2 1 Yes No No No DB14044 233.3 4 5 11 6 0 -0.7 7 40.1 mg/mL -1.1 -0.77 4.37 -2.8 -1 5 4 106.86 Å² 7 56.27 m³·mol^-1 23.92 Å³ 0 1 Yes No No No DB04188 192.3 2 0 9 2 0 0.5 11 0.304 mg/mL 1.96 -2.8 9.81 2 2 2 24.06 Å² 9 63.82 m³·mol^-1 24.67 Å³ 0 1 Yes Yes Yes No DB03443 415.8 4 1 2 9 5 -0.3 2 0.0112 mg/mL -10 -4.6 3.92 7.97 2 5 6 160.49 Å² 2 97.85 m³·mol^-1 41.35 Å³ 5 1 No No No No DB08790 188.2 1 3 3 4 2 1.4 2 1.63 mg/mL 1.72 -2.1 3.42 0.4 -1 3 1 55.12 Å² 2 51.68 m³·mol^-1 18.83 Å³ 2 1 Yes Yes No No DB07721 260.2 0 1 7 5 1 2.0 7 4.59 mg/mL 2.33 -1.8 -4.8 0 2 0 53.99 Å² 7 63.84 m³·mol^-1 25.63 Å³ 1 1 Yes Yes No No DB04482 543.4 9 12 17 18 3 -4.5 9 49.6 mg/mL -4.9 -1 1.47 -0.77 -2 15 9 291.59 Å² 9 108.36 m³·mol^-1 47.05 Å³ 3 0 No No No Yes DB07707 316.4 2 2 4 3 4 3.4 2 0.00706 mg/mL 3.32 -4.6 10.31 -0.89 0 3 2 49.69 Å² 2 91.06 m³·mol^-1 36.53 Å³ 4 1 Yes Yes No No DB07010 376.8 1 2 6 5 4 4.0 5 0.0026 mg/mL 4.36 -5.2 11.61 1.63 0 2 3 73.57 Å² 5 107.67 m³·mol^-1 39.59 Å³ 4 1 Yes Yes No No DB02579 72.1 1 2 2 2 0 0.3 0 123.0 mg/mL 0.53 0.23 4.72 -1 2 1 37.3 Å² 1 17.29 m³·mol^-1 6.38 Å³ 0 1 Yes No Yes No DB13544 165.2 1 1 3 3 1 1.1 3 2.44 mg/mL 1.02 -1.8 13.68 -0.93 0 2 1 52.32 Å² 3 46.35 m³·mol^-1 17.29 Å³ 1 1 Yes Yes No No DB15666 281.1 1 1 7 3 0 2.1 6 0.116 mg/mL 2.54 -3.4 14.4 0 1 1 38.33 Å² 6 54.8 m³·mol^-1 23.12 Å³ 0 1 Yes Yes Yes No DB06988 314.3 4 4 9 6 2 -0.8 6 0.0792 mg/mL -0.16 -3.6 1.46 9.09 0 6 4 116.14 Å² 6 88.21 m³·mol^-1 32.53 Å³ 2 1 Yes Yes No No DB13482 323.4 0 1 4 4 3 3.1 4 0.0373 mg/mL 3.15 -3.9 6.24 0 4 0 38.77 Å² 4 96.33 m³·mol^-1 35.86 Å³ 3 1 Yes Yes Yes No DB03491 427.2 5 9 10 15 3 -2.9 6 3.6 mg/mL -2.6 -2.1 1.97 1.36 -2 11 6 228.05 Å² 6 84.86 m³·mol^-1 34.99 Å³ 3 0 No No No Yes DB02812 446.5 4 5 11 10 3 0.0 9 0.144 mg/mL -1.1 -3.5 12.27 11.05 1 8 4 164 Å² 8 113.74 m³·mol^-1 46.34 Å³ 3 1 Yes No No Yes DB02990 357.6 1 2 19 3 0 7.3 18 0.000217 mg/mL 5.92 -6.2 15.78 -0.96 0 2 1 46.17 Å² 18 105.75 m³·mol^-1 46.41 Å³ 0 0 No No No No DB08048 242.2 3 4 4 5 3 2.1 1 0.693 mg/mL 2.42 -2.5 8.38 1.06 0 4 4 89.37 Å² 1 66.78 m³·mol^-1 24.24 Å³ 3 1 Yes Yes No No DB04238 508.6 3 5 10 9 4 3.1 7 0.0137 mg/mL 0.95 -4.6 3.31 11.47 0 7 4 153.65 Å² 7 146.02 m³·mol^-1 51.78 Å³ 4 1 No No No Yes DB13626 74.1 1 2 0 3 0 -2.5 1 30.6 mg/mL -3.4 -0.64 2.31 9.24 0 3 1 66.15 Å² 1 26.84 m³·mol^-1 6.25 Å³ 0 1 Yes No No No DB04351 171.1 0 6 1 6 0 3.3 2 21.1 mg/mL -0.52 -1 2.11 -3 6 0 120.39 Å² 4 67.74 m³·mol^-1 12.91 Å³ 0 1 Yes No No No DB02728 234.2 1 3 4 5 2 0.5 3 0.806 mg/mL 1.8 -2.5 7.67 -7 0 3 1 72.83 Å² 3 59.12 m³·mol^-1 22.59 Å³ 2 1 Yes Yes No No DB02721 194.0 0 1 0 2 1 0.8 0 11.8 mg/mL 1.21 -1.2 13.51 1.45 0 1 1 28.68 Å² 0 33.11 m³·mol^-1 11.73 Å³ 1 1 Yes No Yes No DB04545 147.2 4 3 4 4 1 -1.5 1 538.0 mg/mL -2.3 0.56 13.52 8.8 1 4 4 72.72 Å² 1 35.5 m³·mol^-1 14.68 Å³ 1 1 Yes No No No DB02403 111.1 1 0 0 1 1 1.3 0 12.7 mg/mL 1.29 -0.94 19.26 2.43 0 1 1 26.02 Å² 0 30.97 m³·mol^-1 10.38 Å³ 1 1 Yes No Yes No DB03233 321.2 3 5 6 10 2 -2.8 4 5.61 mg/mL -2 -1.8 1.26 9.2 -1 8 4 154.91 Å² 4 68.26 m³·mol^-1 27.8 Å³ 2 1 Yes No No No DB03623 272.3 1 3 2 3 4 3.6 1 0.00439 mg/mL 3.25 -4.8 9.77 4.95 0 3 1 46.01 Å² 1 81.39 m³·mol^-1 29.61 Å³ 4 1 Yes Yes No No DB02412 86.1 0 0 0 1 1 0.9 0 38.1 mg/mL 0.97 -0.35 -4.1 0 1 0 9.23 Å² 0 25.15 m³·mol^-1 10.02 Å³ 1 1 Yes No Yes No DB08198 338.4 2 2 4 4 3 2.9 2 0.0149 mg/mL 3.07 -4.4 9.39 -3 0 2 2 52.57 Å² 3 100.6 m³·mol^-1 35.55 Å³ 3 1 Yes Yes No No DB02341 632.6 2 5 14 10 3 3.9 11 0.00809 mg/mL 3.31 -4.9 10.32 -0.48 0 6 2 125.12 Å² 11 148.06 m³·mol^-1 59.58 Å³ 3 0 No No No Yes DB13571 670.8 10 11 15 12 1 2.2 5 0.209 mg/mL -0.68 -3.5 12.89 -2.8 0 11 10 228.6 Å² 5 182.93 m³·mol^-1 74.3 Å³ 1 0 No No No No DB04518 298.4 2 4 4 5 3 3.2 3 0.0158 mg/mL 2.81 -4.3 9.63 2.69 0 5 2 70.93 Å² 3 81.92 m³·mol^-1 31.42 Å³ 3 1 Yes Yes No No DB04467 320.2 5 7 11 9 1 -3.4 7 1.48 mg/mL -4.2 -2.3 1.03 9.86 -2 8 5 149.21 Å² 7 71.99 m³·mol^-1 28.86 Å³ 1 1 Yes No No No DB03615 454.5 10 6 12 14 3 -6.3 6 88.7 mg/mL -6.4 -0.71 12.19 9.67 4 14 10 262.38 Å² 6 100.17 m³·mol^-1 44.9 Å³ 3 0 No No No Yes DB02711 454.3 6 10 17 15 2 -1.6 11 3.41 mg/mL -3.9 -2.1 1.81 -3 -2 10 8 229.43 Å² 11 106.28 m³·mol^-1 41.03 Å³ 2 0 No No No No DB04264 482.4 5 9 14 12 3 2.1 10 0.0406 mg/mL 0.77 -4.1 3.37 2.91 -3 11 6 208.48 Å² 10 121.68 m³·mol^-1 45.97 Å³ 3 0 No No No Yes DB08448 385.4 3 5 3 8 5 1.9 2 0.188 mg/mL 2.33 -3.3 10.16 3 0 8 3 127.07 Å² 2 117.42 m³·mol^-1 39.75 Å³ 5 1 Yes Yes No No DB02952 103.1 2 2 2 3 0 -2.8 1 337.0 mg/mL -2.4 0.51 2.58 9.72 0 3 2 63.32 Å² 1 25.21 m³·mol^-1 10.33 Å³ 0 1 Yes No No No DB08460 426.3 1 3 5 7 4 4.4 6 0.00691 mg/mL 4.42 -4.8 10.52 1.28 0 5 2 109.84 Å² 5 111.01 m³·mol^-1 41.36 Å³ 4 1 Yes Yes No No DB04352 230.1 5 6 8 8 1 -3.6 3 33.6 mg/mL -2.4 -0.84 1.22 -3.7 -2 7 5 136.68 Å² 3 40.83 m³·mol^-1 18.29 Å³ 1 1 Yes No No No DB08656 304.4 2 1 4 3 3 4.0 3 0.000572 mg/mL 3.86 -5.7 15.62 3.77 0 2 2 55.12 Å² 3 95.26 m³·mol^-1 34.34 Å³ 3 1 Yes Yes No No DB13402 117.1 2 3 4 4 0 -0.8 2 43.4 mg/mL -1.3 -0.58 3.77 -2 -1 3 2 66.4 Å² 3 25.45 m³·mol^-1 10.69 Å³ 0 1 Yes No No No DB08150 342.8 1 2 3 5 4 3.1 3 0.00715 mg/mL 2.97 -4.7 13.59 9.85 2 3 2 72.45 Å² 3 109.24 m³·mol^-1 36.79 Å³ 4 1 Yes Yes No No DB03812 440.3 6 10 16 15 2 -1.9 10 4.2 mg/mL -4.4 -2 1.76 -3 -2 10 8 229.43 Å² 10 101.63 m³·mol^-1 38.94 Å³ 2 0 No No No No DB03287 389.3 5 7 14 11 1 -4.5 8 0.378 mg/mL -4.3 -3 1.79 9.5 -2 10 5 184.79 Å² 10 90.99 m³·mol^-1 35.88 Å³ 1 1 Yes No No No DB08798 267.3 2 3 3 6 2 1.3 3 0.267 mg/mL 0.59 -3 6.81 1.94 -1 4 2 98.22 Å² 2 67.51 m³·mol^-1 27.44 Å³ 2 1 Yes Yes No No DB08661 295.3 1 3 4 7 3 1.9 3 39.9 mg/mL -0.26 -0.87 9.99 8.78 1 5 2 82.11 Å² 3 74.68 m³·mol^-1 30.16 Å³ 3 1 Yes Yes No No DB03576 350.3 6 8 13 10 1 -4.0 8 1.52 mg/mL -5.3 -2.4 1 9.51 -2 9 6 169.44 Å² 8 77.95 m³·mol^-1 31.46 Å³ 1 1 No No No No DB08185 463.4 5 8 13 12 3 -0.3 9 1.71 mg/mL -1.2 -2.4 1.23 3.99 -2 10 5 172.08 Å² 9 110.69 m³·mol^-1 45.75 Å³ 3 1 Yes No No Yes DB03950 371.5 2 3 7 6 3 2.2 6 0.0411 mg/mL 2.32 -4 9.95 -0.91 0 3 2 94.19 Å² 6 101.54 m³·mol^-1 39.47 Å³ 3 1 Yes Yes No Yes DB14210 470.5 3 5 13 9 3 0.4 10 0.0303 mg/mL 0.074 -4.2 2.91 7.8 -1 8 3 125.4 Å² 10 123.36 m³·mol^-1 49.53 Å³ 3 1 Yes Yes No Yes DB01655 276.1 7 9 14 10 0 -4.4 7 20.7 mg/mL -3.5 -1.1 1.49 -3.5 -3 9 7 184.98 Å² 7 49.14 m³·mol^-1 21.53 Å³ 0 1 No No No No DB04357 313.3 3 5 5 9 3 1.4 4 0.184 mg/mL 0.78 -3.3 4.73 2.67 -1 8 5 148.39 Å² 4 82.96 m³·mol^-1 31.25 Å³ 3 1 Yes Yes No No DB14635 448.4 2 6 12 9 2 2.6 8 0.00831 mg/mL 3.65 -4.7 -2.2 -4.4 -1 8 2 136.43 Å² 10 113.8 m³·mol^-1 43.54 Å³ 2 1 Yes Yes No No DB08673 297.4 2 3 4 5 2 2.5 4 0.108 mg/mL 2.74 -3.4 10.71 3.86 0 4 2 85.08 Å² 4 75.44 m³·mol^-1 30.65 Å³ 2 1 Yes Yes No No DB04198 268.2 3 6 5 9 3 -1.1 2 10.0 mg/mL -2.8 -1.4 8.63 -1.2 0 7 5 140.06 Å² 2 63.25 m³·mol^-1 24.58 Å³ 3 1 Yes No No No DB04656 310.3 4 5 10 6 2 0.8 6 4.11 mg/mL 0.6 -1.9 3.51 -3.2 -1 6 4 107.22 Å² 6 78.25 m³·mol^-1 31.89 Å³ 2 1 Yes Yes No No DB01686 202.3 3 2 7 6 0 -3.6 7 6.77 mg/mL -2.7 -1.5 2.54 12.34 1 6 3 104.94 Å² 5 53.7 m³·mol^-1 22.19 Å³ 0 1 Yes No No No DB02671 83.1 0 0 0 2 1 0.1 0 2.26 mg/mL 0.078 -1.7 6.82 0 0 1 19.07 Å² 0 23.96 m³·mol^-1 9 Å³ 1 1 Yes No Yes No DB03313 415.4 4 7 13 11 2 -4.2 9 -4.4 1.83 9.22 -1 8 4 176.33 Å² 10 95.43 m³·mol^-1 39.7 Å³ 2 1 Yes No No No DB02697 132.2 3 2 4 4 0 -0.4 2 179.0 mg/mL -0.98 0.13 8.93 7.94 1 3 3 75.35 Å² 2 33.08 m³·mol^-1 13.51 Å³ 0 1 Yes No No No DB02009 652.8 4 4 16 9 6 4.3 12 0.0309 mg/mL 4.11 -4.3 13.01 7.21 1 6 4 118.28 Å² 12 186.77 m³·mol^-1 72.8 Å³ 6 0 No No No Yes DB07723 219.2 1 2 5 4 2 1.7 4 0.336 mg/mL 2 -2.8 4.45 -4.8 -1 3 2 62.32 Å² 4 59.52 m³·mol^-1 22.98 Å³ 2 1 Yes Yes No No DB08634 364.4 0 2 7 5 3 6.0 7 0.00788 mg/mL 4.14 -4.7 10.23 -3.9 0 3 1 58.64 Å² 7 105.28 m³·mol^-1 39.6 Å³ 3 1 Yes Yes No Yes DB08039 371.5 1 3 3 6 4 2.1 3 0.107 mg/mL 2.53 -3.5 10.72 -2.1 0 3 2 82.27 Å² 2 103.83 m³·mol^-1 40.55 Å³ 4 1 Yes Yes No No DB08730 444.5 1 2 7 6 5 3.5 6 0.00351 mg/mL 4.22 -5.1 11.35 5.53 0 4 1 59.39 Å² 6 128.5 m³·mol^-1 47.92 Å³ 5 1 Yes Yes No Yes DB14129 328.4 1 1 7 4 3 5.1 6 0.00285 mg/mL 5.13 -5.1 10.28 -4.5 0 4 1 47.92 Å² 6 92.91 m³·mol^-1 37.11 Å³ 3 1 No Yes No Yes DB02156 168.1 2 6 5 6 0 -1.4 2 12.9 mg/mL -0.74 -1.1 -1.8 -2 6 2 108.74 Å² 3 28.33 m³·mol^-1 12.46 Å³ 0 1 Yes No No No DB01134 414.6 0 3 5 4 4 5.3 5 0.00141 mg/mL 5.57 -5.5 17.19 -4.8 0 3 0 60.44 Å² 5 117.26 m³·mol^-1 48.3 Å³ 4 1 No Yes No No DB03502 238.3 5 5 10 7 0 -6.4 7 24.1 mg/mL -6.3 -1 1.62 9.29 0 7 5 146.87 Å² 7 52.38 m³·mol^-1 22.41 Å³ 0 1 Yes No No No DB03402 733.1 2 3 38 6 0 16.1 36 5.11e-05 mg/mL 14.94 -7.2 1.25 -3.9 -2 5 2 85.22 Å² 36 215.45 m³·mol^-1 93.07 Å³ 0 0 No No No No DB03189 200.3 4 0 0 4 1 -1.0 0 0.294 mg/mL -1.3 -2.8 10.3 2 4 4 48.12 Å² 0 60.63 m³·mol^-1 24.11 Å³ 1 1 Yes No No No DB01972 363.2 5 8 8 13 3 -2.8 4 3.56 mg/mL -2.9 -2 1.05 1.73 -2 10 6 201.75 Å² 4 75.49 m³·mol^-1 30.7 Å³ 3 0 No No No No DB04548 178.1 4 5 5 6 1 -1.9 1 472.0 mg/mL -1.9 0.42 3.37 -3.3 -1 6 4 107.22 Å² 1 34.69 m³·mol^-1 15.63 Å³ 1 1 Yes No No No DB06984 269.4 4 3 7 4 2 -0.0 4 5.64 mg/mL 0.24 -1.7 12.88 8.25 1 4 4 72.72 Å² 4 71.72 m³·mol^-1 28.75 Å³ 2 1 Yes Yes No No DB02943 383.5 4 4 15 8 1 -2.3 12 -2.6 3.36 9.99 0 6 4 130.75 Å² 12 99.06 m³·mol^-1 40.92 Å³ 1 1 Yes No No No DB03084 485.5 1 3 7 6 5 5.2 7 0.0081 mg/mL 5.46 -4.8 15.07 8.89 1 5 1 58.87 Å² 7 136.38 m³·mol^-1 53.37 Å³ 5 1 No No No Yes DB13818 423.7 2 2 2 2 1 3.9 0 0.375 mg/mL 4.44 -3.2 6.26 -8 -1 2 0 46.12 Å² 0 81.61 m³·mol^-1 23.03 Å³ 1 1 No No No No DB08510 418.6 1 4 7 5 4 4.8 6 0.00175 mg/mL 4.25 -5.4 4.11 -6.9 -1 4 1 80.67 Å² 6 112.95 m³·mol^-1 48.06 Å³ 4 1 Yes Yes No Yes DB03570 122.1 3 3 6 4 0 -1.4 3 29.7 mg/mL -5.7 -0.73 11.84 -4 1 3 3 60.69 Å² 3 39.21 m³·mol^-1 12.41 Å³ 0 1 Yes No No No DB08746 461.0 0 3 6 6 4 3.4 6 0.0698 mg/mL 2.86 -3.8 8.75 2 5 0 56.75 Å² 5 127.25 m³·mol^-1 50.34 Å³ 4 1 Yes Yes No No DB08141 349.3 3 3 6 7 3 1.5 4 0.0761 mg/mL 1.08 -3.7 9.08 9.72 1 4 4 98.91 Å² 4 89.25 m³·mol^-1 33.35 Å³ 3 1 Yes Yes No No DB07796 407.5 1 2 4 6 5 1.6 3 0.101 mg/mL 2.02 -3.6 16.93 11.49 2 4 2 92.23 Å² 4 122.14 m³·mol^-1 42.66 Å³ 5 1 Yes Yes No No DB13921 257.2 4 5 5 8 2 -0.9 2 21.5 mg/mL -2.5 -1.1 12.43 4.28 0 7 4 128.61 Å² 2 59.18 m³·mol^-1 24.39 Å³ 2 1 Yes No No No DB07571 428.5 4 4 15 7 2 3.9 11 0.00846 mg/mL 3.75 -4.7 9.5 -2.8 0 4 4 107.89 Å² 11 118.3 m³·mol^-1 46.66 Å³ 2 1 Yes Yes No No DB04651 559.5 6 8 14 15 5 -2.0 11 1.9 mg/mL -3.6 -2.5 1.92 4.99 -1 10 6 216.2 Å² 11 130.6 m³·mol^-1 54.01 Å³ 5 0 No No No Yes DB07661 160.2 2 2 2 2 2 2.4 0 0.664 mg/mL 2.36 -2.4 9.44 -5.5 0 2 2 40.46 Å² 0 46.47 m³·mol^-1 16.45 Å³ 2 1 Yes Yes No No DB03198 1039.1 20 20 36 28 6 -10. 16 243.0 mg/mL -11 -0.63 11.22 -3.7 0 28 20 478.44 Å² 16 217.04 m³·mol^-1 97.92 Å³ 6 0 No No No Yes DB02511 422.4 5 5 12 8 3 0.7 7 0.00714 mg/mL -0.2 -4.8 1.69 8.84 0 8 5 142.11 Å² 9 117.43 m³·mol^-1 43.81 Å³ 3 1 Yes Yes No Yes DB02015 443.4 6 7 12 13 3 0.9 9 0.148 mg/mL -1.4 -3.5 3.37 2.09 -2 11 7 207.6 Å² 9 121.19 m³·mol^-1 44.38 Å³ 3 0 No No No Yes DB02458 473.4 5 10 15 15 1 -2.9 11 0.0319 mg/mL -3.3 -4.2 1.6 9.31 -1 11 5 250.46 Å² 13 108.34 m³·mol^-1 42.88 Å³ 1 0 No No No No DB07563 418.6 1 2 5 6 5 3.1 5 0.0442 mg/mL 3.89 -4 8.15 2 5 1 63.21 Å² 5 127.9 m³·mol^-1 49.29 Å³ 5 1 Yes Yes No No DB07872 474.9 2 3 8 7 4 4.6 6 0.00195 mg/mL 2.68 -5.4 11.57 5.25 0 4 2 81.75 Å² 6 122.71 m³·mol^-1 45.78 Å³ 4 1 Yes Yes No Yes DB02026 442.4 5 7 12 12 3 0.6 9 0.425 mg/mL -0.58 -3 3.22 4.48 -2 10 5 197.9 Å² 9 115.56 m³·mol^-1 44.44 Å³ 3 1 Yes No No Yes DB07683 363.5 2 4 6 5 3 4.2 5 0.00859 mg/mL 3.71 -4.6 3.97 -9.2 -1 4 2 83.47 Å² 4 92.26 m³·mol^-1 36.95 Å³ 3 1 Yes Yes No No DB02449 503.6 2 4 9 7 5 4.9 8 0.00114 mg/mL 4.43 -5.6 2.67 3.69 -1 5 3 102.5 Å² 7 140.61 m³·mol^-1 54.13 Å³ 5 1 No No No Yes DB04668 345.3 3 6 10 9 2 0.1 6 0.0952 mg/mL -0.24 -3.6 3.04 3.6 -2 8 4 151.35 Å² 7 96.78 m³·mol^-1 33.81 Å³ 2 1 Yes Yes No No DB11233 189.1 1 7 3 7 0 1.7 5 60.1 mg/mL -1.3 -0.93 3.05 -4.2 -3 7 1 140.62 Å² 5 68.14 m³·mol^-1 14.23 Å³ 0 1 No No No No DB08768 203.2 1 3 3 5 2 1.9 3 0.0869 mg/mL 1.13 -3.4 9.87 4.03 0 4 2 66.49 Å² 3 61.21 m³·mol^-1 22.1 Å³ 2 1 Yes Yes No No DB07542 285.4 3 3 10 4 1 1.1 8 0.198 mg/mL 0.74 -3.2 4.56 9.87 0 4 3 83.55 Å² 8 79.84 m³·mol^-1 33.81 Å³ 1 1 Yes Yes No No DB08760 276.7 1 2 6 3 2 4.1 5 0.0299 mg/mL 4.12 -4 3.66 -4.9 -1 3 1 46.53 Å² 5 72.52 m³·mol^-1 27.69 Å³ 2 1 Yes Yes No No DB08480 187.2 1 1 3 2 2 2.1 1 0.0827 mg/mL 2.58 -3.4 9.68 6.39 0 2 1 32.59 Å² 2 57.49 m³·mol^-1 21.18 Å³ 2 1 Yes Yes Yes No DB04525 599.6 6 9 25 13 2 2.5 19 0.0091 mg/mL 2 -4.8 2.99 -2.2 -3 10 6 208.43 Å² 19 152.37 m³·mol^-1 62.15 Å³ 2 0 No No No No DB08123 401.5 3 4 6 8 4 3.5 5 0.0336 mg/mL 1.8 -4.1 9.81 1.62 0 6 3 112.55 Å² 4 104.93 m³·mol^-1 40.12 Å³ 4 1 Yes Yes No No DB13449 238.2 1 4 3 7 2 1.0 2 14.6 mg/mL -0.82 -1.2 15.17 -0.97 0 4 1 78.67 Å² 2 60.54 m³·mol^-1 23.66 Å³ 2 1 Yes No No No DB02270 264.2 3 5 9 6 0 -0.5 6 13.2 mg/mL 1.04 -1.3 2.04 -2 5 3 104.06 Å² 6 54.93 m³·mol^-1 22.51 Å³ 0 1 Yes Yes No No DB14198 215.7 0 0 2 4 3 1.2 2 39.7 mg/mL -2.7 -0.8 3.7 1 3 0 9.72 Å² 2 66.87 m³·mol^-1 21.78 Å³ 3 1 Yes No Yes No DB01755 458.5 6 8 11 14 3 -1.8 8 -3.3 3.57 7.99 0 12 6 220.6 Å² 6 107.69 m³·mol^-1 46.01 Å³ 3 0 No No No Yes DB14013 437.9 0 3 9 7 3 4.4 8 0.00162 mg/mL 4.55 -5.4 7.13 1 4 0 75.92 Å² 9 112.6 m³·mol^-1 45.3 Å³ 3 1 Yes Yes No Yes DB14188 164.2 1 1 3 2 1 2.5 2 1.36 mg/mL 2.64 -2.1 10.01 -4.9 0 2 1 29.46 Å² 2 49.86 m³·mol^-1 18.25 Å³ 1 1 Yes Yes Yes No DB08472 309.3 1 0 6 2 2 4.2 7 0.0017 mg/mL 4.17 -5.3 9.8 1 2 1 21.26 Å² 7 80.37 m³·mol^-1 30.32 Å³ 2 1 Yes Yes Yes No DB13483 190.2 3 5 4 5 1 0.5 1 17.4 mg/mL 1.2 -1 -2.8 -6 -1 5 3 94.83 Å² 3 40.64 m³·mol^-1 15.98 Å³ 1 1 Yes Yes No No DB08762 478.4 4 6 16 10 2 2.0 12 0.0187 mg/mL 2.35 -4.4 0.84 -4.9 -2 6 4 151.26 Å² 12 117.9 m³·mol^-1 45.73 Å³ 2 1 Yes Yes No No DB06922 389.4 2 6 7 7 4 3.2 5 0.00674 mg/mL 3.27 -4.8 3.07 -7 -2 6 2 111.98 Å² 5 103.12 m³·mol^-1 39.03 Å³ 4 1 Yes Yes No No DB03745 232.1 6 7 12 8 0 -4.0 6 28.5 mg/mL -3.2 -0.91 1.49 -3 -2 7 6 147.68 Å² 6 43.31 m³·mol^-1 18.82 Å³ 0 1 No No No No DB06993 458.5 3 3 8 8 4 1.2 7 0.654 mg/mL 0.72 -2.8 16.17 8.07 1 7 3 113.76 Å² 7 119.31 m³·mol^-1 44.86 Å³ 4 1 Yes Yes No Yes DB08194 181.3 1 2 0 3 2 0.7 0 4.41 mg/mL 0.87 -1.6 16.92 4.9 0 3 1 51.8 Å² 0 52.24 m³·mol^-1 19.28 Å³ 2 1 Yes Yes No No DB04315 443.2 6 10 11 16 3 -3.9 6 4.44 mg/mL -3.5 -2 1.97 1.35 -2 12 7 248.28 Å² 6 86.37 m³·mol^-1 35.28 Å³ 3 0 No No No Yes DB08299 371.3 1 6 4 7 4 3.8 3 0.00248 mg/mL 4.26 -5.2 3.84 4.73 -1 6 1 108.9 Å² 4 101.93 m³·mol^-1 38 Å³ 4 1 Yes Yes No No DB13763 170.2 2 4 6 4 0 -1.2 3 21.3 mg/mL -1 -1.3 -1.1 -3.2 -1 4 1 77.43 Å² 3 34.71 m³·mol^-1 14.44 Å³ 0 1 Yes No No No DB13574 145.2 2 1 5 2 0 0.7 4 16.2 mg/mL 0.82 -0.95 18.53 10.43 1 2 2 46.25 Å² 4 43.8 m³·mol^-1 18.22 Å³ 0 1 Yes No No No DB03164 150.2 1 2 0 5 2 -0.1 0 4.33 mg/mL -5.5 -1.6 8.32 2.42 1 3 2 71.47 Å² 0 42.69 m³·mol^-1 14.74 Å³ 2 1 Yes No No No DB04801 282.5 1 2 16 2 0 7.2 15 0.000123 mg/mL 6.78 -6.4 4.95 -1 2 1 37.3 Å² 15 87.4 m³·mol^-1 37.1 Å³ 0 0 No No No No DB08516 300.3 1 1 6 4 2 2.5 6 0.00233 mg/mL 2.87 -5.1 15.36 3.88 0 3 1 64.68 Å² 6 83.29 m³·mol^-1 31.73 Å³ 2 1 Yes Yes No No DB04732 441.3 4 4 13 8 3 2.4 8 0.0313 mg/mL 2.91 -4.2 13.77 -2 0 5 4 111.13 Å² 8 117.38 m³·mol^-1 46.86 Å³ 3 1 Yes Yes No Yes DB01815 248.2 5 6 12 8 0 -5.6 9 6.37 mg/mL -5.6 -1.6 0.082 11.58 -1 8 5 149.95 Å² 9 54.65 m³·mol^-1 24.04 Å³ 0 1 Yes No No No DB08245 358.2 3 6 7 10 3 -0.4 4 1.04 mg/mL 1.23 -2.5 1.23 -3.2 -2 7 3 146.97 Å² 5 80.43 m³·mol^-1 31.93 Å³ 3 1 Yes Yes No No DB03583 441.5 4 5 4 8 5 0.7 2 0.176 mg/mL -0.0056 -3.4 10.55 -1.9 0 6 4 118.97 Å² 1 119.83 m³·mol^-1 45.73 Å³ 5 1 Yes Yes No No DB14737 310.4 1 1 5 2 3 6.1 4 0.000339 mg/mL 6.41 -6 9.32 -4.9 0 2 1 29.46 Å² 4 95.74 m³·mol^-1 37.76 Å³ 3 1 No No Yes No DB06992 326.4 0 2 3 3 3 4.4 2 0.02 mg/mL 4.72 -4.2 0.4 0 2 0 33.2 Å² 2 93.43 m³·mol^-1 36.19 Å³ 3 1 Yes Yes Yes No DB03895 329.5 0 0 3 2 3 4.8 3 0.00138 mg/mL 1.29 -5.4 4.52 1 1 0 6.25 Å² 3 131.58 m³·mol^-1 39.5 Å³ 3 1 Yes No Yes No DB03893 679.5 8 11 17 20 5 -5.3 11 4.7 mg/mL -11 -2.2 1.86 5.93 -1 15 8 299.02 Å² 11 159.8 m³·mol^-1 60.18 Å³ 5 0 No No No Yes DB07833 394.4 1 4 5 6 4 4.3 5 0.0551 mg/mL 4.21 -3.8 11.04 -0.89 0 4 1 91.81 Å² 4 127.96 m³·mol^-1 42.51 Å³ 4 1 Yes Yes No No DB06945 445.4 2 4 7 7 3 2.6 6 0.0441 mg/mL 2.51 -4 8.66 -4.1 0 5 2 101.93 Å² 6 100.21 m³·mol^-1 38.91 Å³ 3 1 Yes Yes No Yes DB01672 154.1 3 4 4 4 1 1.2 1 6.88 mg/mL 1.67 -1.4 2.56 -6.3 -1 4 3 77.76 Å² 1 37.28 m³·mol^-1 13.7 Å³ 1 1 Yes No No No DB13491 392.5 3 5 5 5 4 2.0 2 0.0579 mg/mL 1.89 -3.8 12.53 -3.4 0 5 3 94.83 Å² 2 102.52 m³·mol^-1 40.82 Å³ 4 1 Yes Yes No No DB02322 573.4 7 14 15 20 2 -4.4 9 12.0 mg/mL -9.7 -1.7 -2.5 -3.5 -4 17 4 330.6 Å² 9 107.96 m³·mol^-1 45.29 Å³ 2 0 No No No No DB08473 319.1 3 4 5 6 3 1.0 2 2.59 mg/mL 0.91 -2.1 12.46 5.24 0 5 3 87.74 Å² 2 71.17 m³·mol^-1 29.31 Å³ 3 1 Yes Yes No No DB07241 355.3 2 3 3 6 6 4.7 1 0.00959 mg/mL 3.64 -4.6 3.59 -8.8 -1 3 5 104.9 Å² 1 100.46 m³·mol^-1 37.79 Å³ 6 1 Yes Yes No No DB03740 221.2 5 5 7 7 1 -2.5 2 -3.2 11.6 -1.6 0 6 5 119.25 Å² 2 47.02 m³·mol^-1 20.42 Å³ 1 1 Yes No No No DB07478 186.2 2 2 3 2 2 2.8 1 0.426 mg/mL 3.01 -2.6 9.19 -6.3 0 2 2 40.46 Å² 1 55.16 m³·mol^-1 19.89 Å³ 2 1 Yes Yes No No DB07976 371.4 2 3 7 5 3 4.0 5 0.00185 mg/mL 4.27 -5.3 3.17 -4.5 -1 4 2 75.63 Å² 5 97.55 m³·mol^-1 36.96 Å³ 3 1 Yes Yes No No DB07060 205.2 2 3 5 4 2 1.2 3 2.12 mg/mL 1.28 -2 4.14 -3.9 -1 3 3 73.32 Å² 3 54.55 m³·mol^-1 20.7 Å³ 2 1 Yes Yes No No DB13349 307.4 0 2 5 4 3 4.2 5 0.0692 mg/mL 2.91 -3.6 8.05 1 3 0 35.91 Å² 5 93.63 m³·mol^-1 34.34 Å³ 3 1 Yes Yes Yes No DB02471 202.2 4 7 5 8 2 -2.8 1 47.8 mg/mL -3.2 -0.63 12.05 -1.9 0 7 4 124.52 Å² 1 55.34 m³·mol^-1 17.5 Å³ 2 1 Yes No No No DB08436 325.4 1 3 5 7 4 2.6 5 0.204 mg/mL 2.6 -3.2 18.6 5.07 0 6 1 88.08 Å² 5 90.3 m³·mol^-1 35.02 Å³ 4 1 Yes Yes No No DB03235 527.6 6 7 16 14 3 -1.5 11 3.81 mg/mL -2.4 -2.1 12.16 9.88 2 12 6 204.12 Å² 12 132.23 m³·mol^-1 55.59 Å³ 3 0 No No No Yes DB03981 256.2 4 7 7 9 1 -2.1 2 35.2 mg/mL -3.9 -0.86 -2.1 -3.5 -2 8 4 150.59 Å² 3 46.14 m³·mol^-1 20.22 Å³ 1 1 Yes No No No DB08178 241.2 1 3 2 6 3 0.8 2 0.823 mg/mL 1.02 -2.5 12.66 5.38 0 5 2 89.71 Å² 2 67.48 m³·mol^-1 24.07 Å³ 3 1 Yes Yes No No DB15534 385.4 2 3 6 7 3 -2.5 4 0.0671 mg/mL 1.35 -3.8 10.53 -1.2 0 6 2 94.09 Å² 4 106.62 m³·mol^-1 40.16 Å³ 3 1 Yes Yes No No DB01667 152.1 1 4 0 7 2 0.5 0 2.01 mg/mL -1.1 -1.9 6.5 -2.6 -1 5 3 109.05 Å² 0 37.11 m³·mol^-1 12.55 Å³ 2 1 Yes No No No DB08796 399.5 0 2 8 6 4 3.3 7 0.0415 mg/mL 3.77 -4 8.96 1 5 0 54.9 Å² 7 111.43 m³·mol^-1 42.86 Å³ 4 1 Yes Yes No Yes DB07858 297.8 1 1 4 3 3 3.2 4 0.00314 mg/mL 3.44 -5 14.63 9.68 1 2 2 54.7 Å² 4 87.48 m³·mol^-1 32.29 Å³ 3 1 Yes Yes No No DB08172 342.8 2 3 6 5 2 4.6 4 0.00411 mg/mL 3.35 -4.9 5.84 -3.3 -1 4 2 82.35 Å² 4 94.82 m³·mol^-1 34.93 Å³ 2 1 Yes Yes No No DB02181 507.2 6 11 13 18 3 -4.0 8 5.59 mg/mL -2.8 -2 0.82 1.61 -3 13 7 274.58 Å² 8 95.73 m³·mol^-1 39.1 Å³ 3 0 No No No Yes DB01765 292.3 1 3 3 5 4 4.6 2 0.13 mg/mL 2.24 -3.4 4.22 -4.1 -1 3 2 71.33 Å² 2 92.17 m³·mol^-1 29.92 Å³ 4 1 Yes Yes No No DB09298 482.4 5 6 9 10 5 2.4 4 0.0926 mg/mL 2.63 -3.7 7.75 -3 0 10 5 155.14 Å² 4 120.29 m³·mol^-1 48.41 Å³ 5 1 Yes No No No DB13524 230.3 0 1 2 3 2 4.6 2 9.26 mg/mL 2.35 -1.4 0.47 0 2 0 23.55 Å² 2 69.92 m³·mol^-1 26.43 Å³ 2 1 Yes Yes Yes No DB13264 586.6 7 9 13 13 5 -0.2 5 8.04 mg/mL -4.5 -1.9 3.34 9.27 -1 12 7 194.34 Å² 11 154.26 m³·mol^-1 61.87 Å³ 8 0 No No No Yes DB14701 298.3 2 3 9 5 2 2.1 8 0.0166 mg/mL 2.1 -4.2 8.85 5.34 0 4 2 71.45 Å² 7 82.89 m³·mol^-1 31.7 Å³ 2 1 Yes Yes No No DB03839 181.2 3 3 5 4 1 -1.7 3 7.67 mg/mL -1.5 -1.4 2 9.19 0 4 3 83.55 Å² 3 47.1 m³·mol^-1 18.06 Å³ 1 1 Yes No No No DB07919 212.2 0 1 1 3 3 2.6 1 0.0613 mg/mL 1.85 -3.5 13.54 6.15 0 2 1 37.91 Å² 1 62.37 m³·mol^-1 23.45 Å³ 3 1 Yes Yes Yes No DB02371 229.3 5 6 11 7 0 -5.7 7 24.0 mg/mL -4.5 -0.98 -1.5 8.06 0 7 5 127.09 Å² 7 47.82 m³·mol^-1 21.22 Å³ 0 1 Yes No No No DB13632 288.3 2 4 10 6 1 4.1 8 0.27 mg/mL 4.48 -3 6.29 -4.5 -1 4 2 93.06 Å² 8 69.29 m³·mol^-1 29.71 Å³ 1 1 Yes Yes No No DB02418 90.1 2 2 3 2 0 -0.2 1 603.0 mg/mL -0.38 0.83 14.22 -3 0 2 2 40.46 Å² 1 23.39 m³·mol^-1 9.83 Å³ 0 1 Yes No No No DB07366 334.4 3 2 11 7 2 1.0 9 0.47 mg/mL 0.76 -2.8 12.4 10.2 1 4 3 96.69 Å² 9 101.96 m³·mol^-1 37.28 Å³ 2 1 Yes Yes No No DB07996 291.4 1 3 2 5 3 1.0 2 0.709 mg/mL 0.68 -2.6 7.33 1 4 1 62.3 Å² 1 77.48 m³·mol^-1 29.85 Å³ 3 1 Yes Yes No No DB01822 152.2 2 2 2 2 1 -0.5 0 70.5 mg/mL -0.59 -0.33 13.48 -3.3 0 2 2 40.46 Å² 0 37.27 m³·mol^-1 14.2 Å³ 1 1 Yes No No No DB04269 731.8 8 8 12 17 4 0.1 10 0.0453 mg/mL -1.4 -4.2 9.5 11.94 1 11 9 265.01 Å² 9 202.64 m³·mol^-1 73.17 Å³ 4 0 No No No Yes DB14082 367.4 4 6 14 9 1 -0.0 10 0.107 mg/mL -1.4 -3.5 3.64 -4.5 -1 6 4 141.67 Å² 10 89.02 m³·mol^-1 35.47 Å³ 1 1 Yes No No No DB06860 272.7 0 3 1 4 3 2.7 1 0.737 mg/mL 2.7 -2.6 -0.24 0 3 0 50.27 Å² 1 72.74 m³·mol^-1 26.76 Å³ 3 1 Yes Yes No No DB08249 350.5 1 1 22 6 0 2.2 21 0.00858 mg/mL 2.35 -4.6 15.12 -2.7 0 6 1 66.38 Å² 21 95.76 m³·mol^-1 44.31 Å³ 0 1 Yes Yes No No DB07545 413.4 3 3 7 6 4 4.4 7 0.00711 mg/mL 5.1 -4.8 13.09 5.16 0 5 3 78.94 Å² 7 108.19 m³·mol^-1 40.09 Å³ 4 1 No Yes No Yes DB02393 308.1 6 8 11 10 1 -4.8 5 21.8 mg/mL -3.5 -1.2 1.12 -3.6 -3 9 6 173.98 Å² 5 54.81 m³·mol^-1 23.57 Å³ 1 1 No No No No DB07158 227.3 0 2 1 4 3 3.1 1 0.783 mg/mL 1.32 -2.5 8.49 -0.35 0 2 1 48.99 Å² 1 66.69 m³·mol^-1 24.35 Å³ 3 1 Yes Yes No No DB03127 121.2 1 0 1 2 1 0.8 0 3.57 mg/mL 0.89 -1.6 11.53 1 1 2 51.61 Å² 1 48.53 m³·mol^-1 13.25 Å³ 1 1 Yes No No No DB02774 76.1 2 2 4 2 0 -0.7 2 859.0 mg/mL -1.1 1.05 15.6 -2.4 0 2 2 40.46 Å² 2 19.42 m³·mol^-1 8.15 Å³ 0 1 Yes No No No DB08504 424.5 1 4 7 8 4 0.9 5 0.109 mg/mL 0.73 -3.6 18.09 6.94 0 5 1 96.83 Å² 5 125.43 m³·mol^-1 44.19 Å³ 4 1 Yes Yes No No DB14492 382.7 0 0 0 0 0 2.5 0 2.04 -1 0 0 0 Å² 0 40.02 m³·mol^-1 16.55 Å³ 0 1 Yes No Yes No DB08095 455.9 3 4 10 8 3 4.1 7 0.0184 mg/mL 4.33 -4.4 10.61 2.54 0 6 3 99.61 Å² 7 127.1 m³·mol^-1 46.38 Å³ 3 1 Yes Yes No Yes DB03857 212.3 3 3 6 4 1 -1.1 1 8.09 mg/mL -1 -1.4 8.59 -3 0 4 5 69.92 Å² 1 48.35 m³·mol^-1 20.36 Å³ 1 1 Yes No No No DB03758 364.8 2 4 2 6 3 3.3 0 0.188 mg/mL 3.68 -3.3 7.02 -4.1 -1 5 2 96.36 Å² 0 93.56 m³·mol^-1 34.51 Å³ 3 1 Yes Yes No No DB02423 193.0 4 5 6 6 0 -1.4 2 -0.55 1.81 -3 5 3 110.05 Å² 2 32.39 m³·mol^-1 12.05 Å³ 0 1 Yes No No No DB08590 440.4 2 6 10 10 3 3.2 8 0.0152 mg/mL 3.98 -4.5 10.62 2.39 0 6 2 139.27 Å² 9 118.19 m³·mol^-1 46.79 Å³ 3 1 Yes Yes No Yes DB13628 166.2 1 2 4 3 1 1.7 3 2.49 mg/mL 2.03 -1.8 8.5 -6.1 0 2 1 46.53 Å² 3 44.81 m³·mol^-1 17.23 Å³ 1 1 Yes Yes No No DB13380 327.4 1 2 8 4 2 3.3 7 0.125 mg/mL 3.42 -3.4 11.05 8.99 1 3 1 49.77 Å² 7 95.33 m³·mol^-1 35.89 Å³ 2 1 Yes Yes No No DB01871 460.5 3 4 15 7 3 3.8 12 0.00155 mg/mL 3.87 -5.5 12.54 -3.3 0 4 3 104.73 Å² 12 127.97 m³·mol^-1 48.92 Å³ 3 1 Yes Yes No Yes DB09295 414.3 1 3 5 6 4 5.2 6 0.00417 mg/mL 6.65 -5 13.33 3.5 0 4 1 77.52 Å² 6 100.11 m³·mol^-1 37.83 Å³ 4 1 No No No Yes DB02866 250.3 1 2 2 4 2 1.8 2 0.212 mg/mL 1.68 -3.1 9.97 4.63 0 3 1 63.4 Å² 2 69.09 m³·mol^-1 25.79 Å³ 2 1 Yes Yes No No DB04373 531.7 4 3 16 7 3 5.7 13 0.000377 mg/mL 4.96 -6.2 13.5 3.27 0 5 4 113.68 Å² 13 156.13 m³·mol^-1 59.66 Å³ 3 0 No No No Yes DB02253 434.7 2 2 11 2 1 8.2 1 0.00157 mg/mL 5.9 -5.4 16.76 -1.1 0 2 2 40.46 Å² 9 149.43 m³·mol^-1 55.26 Å³ 1 1 No No No No DB07080 481.3 1 3 6 4 2 4.9 8 0.00867 mg/mL 4.77 -4.7 7.45 -6.1 0 3 1 57.61 Å² 7 90.51 m³·mol^-1 35.14 Å³ 2 1 Yes No No No DB13537 921.0 1 7 18 19 8 4.7 17 0.0169 mg/mL 4.18 -4.7 6.82 -3.2 -1 13 1 233.41 Å² 17 216.57 m³·mol^-1 95.66 Å³ 8 0 No No No Yes DB13314 219.3 2 2 6 3 1 3.2 5 0.676 mg/mL 1.86 -2.5 4.15 4.77 -1 3 2 49.33 Å² 5 65.58 m³·mol^-1 24.78 Å³ 1 1 Yes Yes No No DB13454 495.5 0 4 6 8 7 3.4 6 0.0709 mg/mL 3.22 -3.8 9.1 1 6 0 90.85 Å² 6 135.45 m³·mol^-1 51.11 Å³ 7 1 Yes No No Yes DB08289 334.4 3 4 11 6 2 1.5 8 0.0109 mg/mL 1.23 -4.5 4.27 3.02 -1 4 2 93.28 Å² 8 93.9 m³·mol^-1 36.49 Å³ 2 1 Yes Yes No No DB08140 313.4 3 3 4 7 3 1.8 5 0.103 mg/mL 1.22 -3.5 18.29 10.45 1 6 3 104.06 Å² 4 102.96 m³·mol^-1 35.33 Å³ 3 1 Yes Yes No No DB08574 291.3 1 1 2 2 2 3.5 3 0.00808 mg/mL 3.72 -4.6 6.75 -1 1 1 29.1 Å² 3 68.62 m³·mol^-1 25.19 Å³ 2 1 Yes Yes Yes No DB09002 329.9 0 0 6 2 3 4.7 6 0.000765 mg/mL 5.11 -5.6 8.82 1 2 0 12.47 Å² 6 96.87 m³·mol^-1 37.23 Å³ 3 1 No Yes Yes Yes DB03100 163.1 0 3 0 5 2 1.3 0 4.58 mg/mL 1.59 -1.6 13.61 0.11 0 3 1 74.5 Å² 1 43.15 m³·mol^-1 14.59 Å³ 2 1 Yes No No No DB02772 342.3 8 8 13 11 2 -3.8 5 824.0 mg/mL -4.5 0.38 11.84 -3 0 11 8 189.53 Å² 5 68.77 m³·mol^-1 31.03 Å³ 2 0 No No No No DB14678 410.6 0 2 8 3 4 5.7 8 0.00148 mg/mL 6.14 -5.4 18.25 -4.7 0 2 0 43.37 Å² 7 119.61 m³·mol^-1 49.66 Å³ 4 1 No No No Yes DB02935 134.2 0 0 6 3 0 -0.2 6 60.9 mg/mL 0.031 -0.34 -3.7 0 3 0 27.69 Å² 6 35.1 m³·mol^-1 15.5 Å³ 0 1 Yes No Yes No DB08139 235.7 1 3 2 5 2 2.1 3 0.118 mg/mL 1.67 -3.3 0.34 0 4 1 66.01 Å² 2 73.98 m³·mol^-1 23.43 Å³ 2 1 Yes Yes No No DB07891 372.5 2 4 7 5 4 3.9 5 0.0048 mg/mL 4.01 -4.9 4.31 -5.4 -1 4 2 83.83 Å² 5 99.95 m³·mol^-1 41.88 Å³ 4 1 Yes Yes No No DB04648 164.3 3 1 7 3 0 -1.2 6 31.1 mg/mL -1.3 -0.72 15.1 10.25 2 3 3 72.27 Å² 6 45.87 m³·mol^-1 19.22 Å³ 0 1 Yes No No No DB07470 278.3 1 2 2 4 4 2.0 1 0.257 mg/mL 2.37 -3 11.54 2.25 0 4 1 52.9 Å² 1 82.2 m³·mol^-1 29.32 Å³ 4 1 Yes Yes No No DB02294 202.2 4 7 5 8 2 -2.8 1 47.8 mg/mL -3.2 -0.63 12.05 -1.9 0 7 4 124.52 Å² 1 55.34 m³·mol^-1 17.42 Å³ 2 1 Yes No No No DB13596 265.3 2 4 4 4 3 3.5 2 0.0849 mg/mL 3.94 -3.5 3.36 1.72 -1 4 2 70.42 Å² 2 73.98 m³·mol^-1 27.36 Å³ 3 1 Yes Yes No No DB08197 363.4 2 4 3 6 4 2.7 2 0.0177 mg/mL 2.22 -4.3 10 4.91 0 6 2 97.28 Å² 2 101.47 m³·mol^-1 37.12 Å³ 4 1 Yes Yes No No DB14622 95.0 3 4 3 4 0 -2.0 0 -1 1.8 -2 4 0 86.25 Å² 0 11.29 m³·mol^-1 4.93 Å³ 0 1 Yes No No No DB15466 697.6 5 4 19 14 4 1.1 15 0.0543 mg/mL 2.41 -4.1 15.03 12.56 1 7 6 184.3 Å² 15 203.55 m³·mol^-1 76.45 Å³ 4 0 No No No Yes DB02576 76.1 2 1 2 2 0 -0.9 1 99.9 mg/mL -0.9 -0.05 15.3 9.6 1 1 2 47.87 Å² 1 31.92 m³·mol^-1 8.77 Å³ 0 1 Yes No No No DB14093 288.4 1 2 1 2 4 3.3 0 0.0333 mg/mL 3.37 -3.9 18.52 -0.88 0 2 1 37.3 Å² 0 84.43 m³·mol^-1 34.06 Å³ 4 1 Yes Yes Yes No DB06973 228.3 2 2 4 2 2 4.0 2 0.0865 mg/mL 4.04 -3.4 9.78 -5.5 0 2 2 40.46 Å² 2 79.28 m³·mol^-1 25.41 Å³ 2 1 Yes Yes No No DB03279 510.6 7 7 23 11 2 1.3 16 2.28 mg/mL 0.82 -2.4 11.94 -3 0 11 7 178.53 Å² 16 123.77 m³·mol^-1 56.2 Å³ 2 0 No No No No DB02919 370.4 2 3 6 9 3 1.6 6 0.351 mg/mL 1.51 -3 16.08 4.3 0 9 2 121.64 Å² 6 106.31 m³·mol^-1 37.74 Å³ 3 1 Yes Yes No Yes DB03856 182.2 3 2 6 4 0 -2.9 5 50.0 mg/mL -2.9 -0.56 2.19 10.2 1 4 3 89.34 Å² 5 37.73 m³·mol^-1 15.82 Å³ 0 1 Yes No No No DB07294 399.5 3 4 7 5 3 4.8 4 0.00116 mg/mL 4.76 -5.5 3.87 -3.9 -1 4 3 86.63 Å² 4 109.98 m³·mol^-1 41.92 Å³ 3 1 Yes Yes No No DB03196 271.2 3 5 6 8 2 0.2 3 15.8 mg/mL -0.028 -1.2 12.26 -3 0 7 3 124.97 Å² 4 61.55 m³·mol^-1 24.67 Å³ 2 1 Yes Yes No No DB04113 113.2 0 1 1 2 1 0.5 0 282.0 mg/mL 0.22 0.4 -1.1 0 1 0 20.31 Å² 0 31.91 m³·mol^-1 12.5 Å³ 1 1 Yes No Yes No DB07702 288.4 3 3 3 3 4 2.9 0 0.119 mg/mL 2.67 -3.4 10.33 -3.2 0 3 3 60.69 Å² 0 81.27 m³·mol^-1 32.95 Å³ 4 1 Yes Yes No No DB02840 368.3 3 5 7 8 4 3.2 4 0.16 mg/mL 3.51 -3.4 3.47 0.28 -1 7 4 124.9 Å² 4 96.15 m³·mol^-1 36.38 Å³ 4 1 Yes Yes No No DB13505 282.4 0 0 6 1 2 4.8 6 6.8e-06 mg/mL 0.68 -7.7 1 0 0 0 Å² 6 103.68 m³·mol^-1 34.38 Å³ 2 1 Yes Yes Yes No DB02067 731.7 10 14 27 22 3 -1.0 19 0.39 mg/mL -5.8 -3.3 2.34 4.71 -4 18 11 348.35 Å² 19 182.64 m³·mol^-1 69.92 Å³ 3 0 No No No Yes DB04466 504.5 1 3 14 7 1 5.2 13 0.0581 mg/mL 6.75 -3.9 10.42 -5.1 0 3 1 91.29 Å² 13 133.2 m³·mol^-1 53.62 Å³ 1 0 No No No No DB04187 501.6 6 7 16 10 3 -2.0 11 0.031 mg/mL -2.2 -4.2 1.8 9.31 -1 8 6 179.05 Å² 11 127.88 m³·mol^-1 50.09 Å³ 3 0 No No No Yes DB03592 273.1 3 7 5 10 2 -1.7 3 6.53 mg/mL -1.9 -1.6 1.63 0.8 -2 8 4 160.02 Å² 3 58.98 m³·mol^-1 22.43 Å³ 2 1 Yes No No No DB08093 250.3 1 1 3 3 3 3.2 3 0.0337 mg/mL 3.08 -3.9 6.53 0 3 1 48.14 Å² 3 76.44 m³·mol^-1 27.3 Å³ 3 1 Yes Yes No No DB04805 823.9 4 10 8 17 6 2.7 6 0.139 mg/mL 1.85 -3.8 7.53 1.57 0 10 4 224.72 Å² 6 213.24 m³·mol^-1 82.42 Å³ 6 0 No No No Yes DB13706 645.9 1 4 2 5 4 8.1 1 0.00126 mg/mL 5.99 -5.7 3.39 1.98 -2 5 0 89.49 Å² 1 155.26 m³·mol^-1 46.14 Å³ 4 0 No No No No DB03662 348.3 5 7 13 9 1 -2.5 9 1.0 mg/mL -3.2 -2.5 1.14 10.08 -2 8 5 149.21 Å² 9 81.11 m³·mol^-1 33.03 Å³ 1 1 Yes No No No DB02432 661.7 4 8 17 12 4 3.7 13 3.54 2.25 -1.9 -2 8 4 179.41 Å² 13 169.79 m³·mol^-1 65.9 Å³ 4 0 No No No Yes DB03952 280.3 3 6 5 8 3 -0.7 2 8.73 mg/mL -1.3 -1.5 12.45 4.22 0 7 3 113.52 Å² 2 67.19 m³·mol^-1 27.54 Å³ 3 1 Yes No No No DB06877 280.3 0 2 4 5 3 2.0 3 0.126 mg/mL 2.26 -3.4 11.59 1.64 0 2 2 64.78 Å² 3 83.15 m³·mol^-1 30.25 Å³ 3 1 Yes Yes No No DB04260 337.2 3 6 8 9 2 0.3 6 1.2 mg/mL -0.64 -2.4 0.53 1.54 -1 7 4 142.83 Å² 6 72.93 m³·mol^-1 28.39 Å³ 2 1 Yes No No No DB13555 369.5 2 2 5 4 6 3.3 3 0.0299 mg/mL -1.4 -4.1 12.01 -0.54 1 3 2 43.7 Å² 3 117.75 m³·mol^-1 42.74 Å³ 6 1 Yes No No No DB02299 174.2 4 1 5 6 0 -2.5 6 24.1 mg/mL -2.3 -0.94 16.31 12.4 2 4 5 132.75 Å² 5 56.55 m³·mol^-1 18.75 Å³ 0 1 Yes No No No DB01961 323.2 5 7 8 11 2 -2.7 4 17.6 mg/mL -2.9 -1.3 0.8 4.19 -2 9 5 175.14 Å² 4 65.42 m³·mol^-1 26.91 Å³ 2 1 Yes No No No DB03433 386.2 6 8 14 11 1 -4.7 9 2.62 mg/mL -4.1 -2.2 1.3 9.81 -3 9 6 178.67 Å² 9 82.99 m³·mol^-1 33.56 Å³ 1 1 No No No No DB02102 536.7 4 3 10 7 5 3.9 8 0.0207 mg/mL 4.04 -4.4 13.23 4.44 0 5 4 116.05 Å² 8 159.39 m³·mol^-1 57.45 Å³ 5 1 No No No Yes DB06865 382.5 4 4 11 6 3 2.3 8 0.0332 mg/mL 1.04 -4.1 4.52 12.88 0 6 5 127.63 Å² 8 117.52 m³·mol^-1 42.4 Å³ 3 1 Yes Yes No Yes DB02531 88.1 1 2 2 2 0 0.8 1 197.0 mg/mL 1.02 0.35 4.87 -1 2 1 37.3 Å² 1 21.85 m³·mol^-1 9.12 Å³ 0 1 Yes No Yes No DB13822 329.5 1 1 6 3 3 3.4 5 0.00681 mg/mL 3.43 -4.7 13.08 9.48 1 3 1 32.7 Å² 5 97.87 m³·mol^-1 36.62 Å³ 3 1 Yes Yes Yes No DB07902 320.4 2 4 7 7 2 2.5 5 0.0242 mg/mL 2.49 -4.1 8.21 0.16 0 5 2 93.21 Å² 5 84.04 m³·mol^-1 32.61 Å³ 2 1 Yes Yes No No DB04311 149.2 1 0 4 1 1 1.9 4 0.432 mg/mL 2.28 -2.5 10.21 1 1 1 26.02 Å² 4 48.49 m³·mol^-1 18.48 Å³ 1 1 Yes No Yes No DB03930 127.1 2 2 2 3 1 0.7 1 132.0 mg/mL -2.2 0.02 1.8 10.33 0 3 2 49.33 Å² 1 32.63 m³·mol^-1 12.64 Å³ 1 1 Yes No No No DB07953 274.3 2 3 7 5 2 2.2 5 0.249 mg/mL 2.06 -3 4.15 -2.1 -1 3 3 82.19 Å² 5 74.75 m³·mol^-1 29.05 Å³ 2 1 Yes Yes No No DB07427 229.3 0 1 4 3 2 2.6 4 0.892 mg/mL 2.76 -2.4 3.78 0 3 0 31.35 Å² 4 65.96 m³·mol^-1 25.32 Å³ 2 1 Yes Yes Yes No DB08262 216.2 2 4 4 4 2 2.2 2 0.096 mg/mL 2.28 -3.4 3.69 -2 4 2 74.6 Å² 2 57.02 m³·mol^-1 21.24 Å³ 2 1 Yes Yes No No DB04673 539.0 0 6 7 9 5 4.0 6 0.0203 mg/mL 3.47 -4.4 9.63 4.34 0 6 1 112.15 Å² 5 141.54 m³·mol^-1 57.01 Å³ 5 1 No No No No DB02835 340.1 7 9 12 12 1 -5.3 5 16.0 mg/mL -3.2 -1.3 0.89 -3.6 -4 10 7 203.44 Å² 5 57.67 m³·mol^-1 24.96 Å³ 1 0 No No No No DB02785 727.3 4 7 17 13 5 2.6 12 0.104 mg/mL 2.16 -3.8 14.14 6.42 0 10 4 154.47 Å² 12 199.04 m³·mol^-1 80.36 Å³ 5 0 No No No Yes DB13335 308.8 0 1 3 3 3 3.3 3 0.00918 mg/mL 3.3 -4.5 2.89 0 2 0 32.67 Å² 2 87.39 m³·mol^-1 31.98 Å³ 3 1 Yes Yes Yes No DB03653 180.3 1 2 3 4 1 0.4 3 5.86 mg/mL 0.68 -1.5 7.78 1 4 1 55.04 Å² 3 55.65 m³·mol^-1 20.49 Å³ 1 1 Yes Yes No No DB08091 444.5 1 2 7 6 5 3.8 6 0.00506 mg/mL 4.51 -4.9 11.25 5.67 0 4 2 70.25 Å² 6 128.58 m³·mol^-1 48.15 Å³ 5 1 Yes Yes No Yes DB14125 396.4 3 5 10 7 3 0.5 8 0.0285 mg/mL 0.15 -4.1 3.08 7.96 -1 6 3 106.94 Å² 8 105.71 m³·mol^-1 41.41 Å³ 3 1 Yes Yes No Yes DB03472 508.6 7 7 19 11 3 0.8 12 2.89 mg/mL 0.2 -2.2 11.94 -3 0 11 7 178.53 Å² 12 121.91 m³·mol^-1 55.29 Å³ 3 0 No No No Yes DB01809 281.4 1 3 2 5 3 2.7 2 0.0953 mg/mL 3.23 -3.5 19.69 6.57 0 4 1 69.62 Å² 2 96.53 m³·mol^-1 31.75 Å³ 3 1 Yes Yes No No DB04737 133.1 1 2 2 2 1 1.0 2 5.89 mg/mL 0.95 -1.4 11.8 -4.2 0 2 1 44.02 Å² 1 37.68 m³·mol^-1 13.56 Å³ 1 1 Yes No No No DB03239 405.3 3 8 9 12 2 2.5 6 0.00894 mg/mL 1.97 -4.7 2.96 -1.5 -2 8 3 187.5 Å² 8 97.43 m³·mol^-1 36.92 Å³ 2 1 Yes Yes No No DB08777 206.3 0 2 0 3 3 3.4 0 0.057 mg/mL 2.26 -3.6 9.84 2.47 0 2 1 41.46 Å² 0 56.59 m³·mol^-1 21.14 Å³ 3 1 Yes Yes No No DB08313 301.3 1 3 5 6 3 2.7 4 0.0184 mg/mL 3.17 -4.2 9.11 3.34 0 4 2 84.08 Å² 4 78.39 m³·mol^-1 30.67 Å³ 3 1 Yes Yes No No DB03374 433.0 3 3 5 4 1 -0.4 3 0.519 mg/mL 0.37 -2.9 0.48 9.45 0 4 3 83.55 Å² 3 73.82 m³·mol^-1 29.1 Å³ 1 1 Yes Yes No No DB02035 308.5 0 2 15 2 0 7.8 15 0.000316 mg/mL 6.33 -6 0 2 0 34.14 Å² 15 84.68 m³·mol^-1 38.22 Å³ 0 0 No No No No DB03229 130.1 1 3 4 3 0 0.9 2 6.76 mg/mL 1.5 -1.3 3.53 -9.7 -1 3 1 54.37 Å² 3 31.77 m³·mol^-1 13 Å³ 0 1 Yes No No No DB02541 90.1 2 1 4 2 0 -0.6 3 24.1 mg/mL -0.74 -0.72 15.97 9.9 1 1 2 47.87 Å² 3 37.01 m³·mol^-1 10.96 Å³ 0 1 Yes No No No DB13547 231.3 3 2 3 5 1 0.0 2 0.344 mg/mL 0.3 -2.8 6.13 2.25 -1 3 3 98.21 Å² 3 59.15 m³·mol^-1 21.76 Å³ 2 1 Yes Yes No No DB03057 72.1 0 2 2 2 0 -0.6 2 241.0 mg/mL -0.65 0.52 6.76 -6.8 -1 2 0 34.14 Å² 2 17.14 m³·mol^-1 6.42 Å³ 0 1 Yes No Yes No DB01836 499.0 0 4 5 7 5 3.4 4 0.0343 mg/mL 2.85 -4.2 8.72 1 5 0 73.82 Å² 3 133.65 m³·mol^-1 51.65 Å³ 5 1 Yes No No No DB02388 513.5 2 3 7 6 5 6.0 7 0.00223 mg/mL 6.41 -5.4 15.07 10.02 1 5 2 67.66 Å² 7 144.89 m³·mol^-1 57.19 Å³ 5 0 No No No Yes DB02083 103.1 1 2 3 3 0 -2.4 2 939.0 mg/mL -3.1 0.96 1.88 9.69 0 3 1 40.54 Å² 2 26.07 m³·mol^-1 10.47 Å³ 0 1 Yes No No No DB02506 335.5 2 2 12 4 1 1.6 11 0.0042 mg/mL 2.02 -4.9 4.1 10.59 0 4 2 72.55 Å² 11 97.36 m³·mol^-1 39.68 Å³ 1 1 Yes Yes No No DB03005 661.9 2 3 12 8 8 9.5 12 0.000296 mg/mL 3.09 -6.4 8.89 2 6 3 111.55 Å² 12 217.57 m³·mol^-1 77.08 Å³ 8 0 No No No Yes DB07826 365.8 1 2 7 4 3 4.7 6 0.000475 mg/mL 4.79 -5.9 12.58 -4.9 0 3 1 55.4 Å² 6 102.26 m³·mol^-1 36.77 Å³ 3 1 Yes Yes No Yes DB04141 264.3 4 4 11 6 1 0.2 7 57.0 mg/mL -0.076 -0.67 12.21 -3 0 6 4 99.38 Å² 7 63.75 m³·mol^-1 28.02 Å³ 1 1 Yes Yes No No DB15555 132.1 1 5 2 5 0 1.0 3 126.0 mg/mL -1.1 -0.22 3.2 -3.9 -2 5 1 100.49 Å² 3 46.55 m³·mol^-1 10.07 Å³ 0 1 Yes No No No DB07171 204.3 3 3 13 3 0 1.3 10 1.99 mg/mL 0.89 -2 16.84 -1.5 0 3 3 60.69 Å² 10 58.15 m³·mol^-1 25.22 Å³ 0 1 Yes Yes No No DB04055 406.8 2 5 9 7 2 3.9 7 0.00119 mg/mL -0.9 -5.6 2.24 -7.1 -1 5 2 104.78 Å² 6 105.17 m³·mol^-1 39.98 Å³ 2 1 Yes No No No DB08438 432.5 5 7 25 8 0 5.8 19 0.0118 mg/mL 4.11 -4.6 3.03 -3.6 -2 7 5 144.52 Å² 20 114.12 m³·mol^-1 49.75 Å³ 0 1 Yes Yes No No DB13516 347.7 1 2 6 4 1 4.6 7 0.00216 mg/mL 4.87 -5.2 10.05 0 2 1 49.41 Å² 7 80.21 m³·mol^-1 33.47 Å³ 1 1 Yes Yes No No DB08286 202.2 1 2 4 3 2 2.7 3 0.237 mg/mL 2.28 -2.9 4.05 -4.9 -1 3 1 46.53 Å² 3 55.06 m³·mol^-1 20.59 Å³ 2 1 Yes Yes No No DB06740 312.4 1 3 3 3 3 5.2 2 0.0115 mg/mL 4.29 -4.4 5.95 -5.1 -1 3 1 54.37 Å² 2 91.83 m³·mol^-1 35.62 Å³ 3 1 Yes Yes No No DB04048 132.1 3 3 4 5 0 -1.0 2 59.0 mg/mL -1.1 -0.35 3.77 -2.6 -1 3 3 92.42 Å² 2 28.62 m³·mol^-1 11.87 Å³ 0 1 Yes No No No DB03227 335.2 5 6 9 10 2 -3.4 5 1.8 mg/mL -6.2 -2.3 1.21 -2.2 -1 7 5 163.42 Å² 5 71.71 m³·mol^-1 29.18 Å³ 2 1 Yes No No No DB07362 462.5 3 5 8 9 4 3.0 7 0.011 mg/mL 3.46 -4.6 10.17 2.74 0 6 3 109.65 Å² 7 128 m³·mol^-1 43.58 Å³ 4 1 Yes Yes No Yes DB03197 193.2 2 5 2 7 2 -0.6 1 2.25 mg/mL -1.1 -1.9 11.6 1.3 0 7 3 113.49 Å² 1 47.68 m³·mol^-1 17.66 Å³ 2 1 Yes No No No DB08835 304.3 5 8 14 10 0 -2.1 9 3.22 mg/mL -2.3 -2 3.01 -2 -3 8 5 170.1 Å² 9 64.06 m³·mol^-1 27.37 Å³ 0 1 Yes No No No DB04776 368.5 2 4 9 7 3 3.3 8 0.24 mg/mL 3.53 -3.2 14.33 5.4 0 6 2 79.1 Å² 8 110.38 m³·mol^-1 42.13 Å³ 3 1 Yes Yes No Yes DB13826 146.2 2 2 7 2 0 1.3 5 48.3 mg/mL 1.16 -0.48 14.76 -2.6 0 2 2 40.46 Å² 5 41.98 m³·mol^-1 17.44 Å³ 0 1 Yes No No No DB02329 570.8 2 6 8 7 5 6.4 6 0.000738 mg/mL 6.3 -5.9 4.04 -5.1 -2 6 2 117.97 Å² 6 154.31 m³·mol^-1 64.99 Å³ 5 0 No No No Yes DB03264 949.8 9 15 38 24 3 -0.4 30 2.59 mg/mL -2.3 -2.6 0.83 4.95 -4 17 9 363.63 Å² 30 218.24 m³·mol^-1 91.8 Å³ 3 0 No No No Yes DB02810 190.2 3 5 8 7 0 -3.8 6 49.1 mg/mL -3.9 -0.59 2.31 5.96 -2 6 3 120.93 Å² 6 40.06 m³·mol^-1 16.65 Å³ 0 1 Yes No No No DB02194 439.5 3 4 8 7 5 2.8 5 0.0147 mg/mL 4.17 -4.5 8.93 1.1 0 6 3 105.72 Å² 5 124.16 m³·mol^-1 46.11 Å³ 5 1 Yes Yes No No DB08582 480.4 1 3 8 7 3 2.5 5 0.108 mg/mL 2.75 -3.6 12.6 0.085 0 4 1 78.95 Å² 5 120.08 m³·mol^-1 48.05 Å³ 3 1 Yes No No No DB03365 297.3 2 3 5 6 3 3.0 4 0.133 mg/mL 2.84 -3.4 9.67 4.62 0 6 2 76.5 Å² 4 82.51 m³·mol^-1 31.05 Å³ 3 1 Yes Yes No No DB03635 110.1 1 3 2 3 0 -0.5 1 52.4 mg/mL -0.45 -0.32 -1.3 -1 3 1 54.37 Å² 1 21.4 m³·mol^-1 9.42 Å³ 0 1 Yes No No No DB03779 341.3 9 8 11 11 2 -5.5 3 387.0 mg/mL -5.7 0.05 12.25 8.13 1 11 9 206.32 Å² 3 69.85 m³·mol^-1 31.59 Å³ 2 0 No No No No DB08538 381.4 2 4 5 7 4 2.7 5 0.0218 mg/mL 3.14 -4.2 16.58 3.27 0 6 2 94.02 Å² 5 113.98 m³·mol^-1 38.4 Å³ 4 1 Yes Yes No No DB07632 275.7 1 4 2 5 2 1.5 2 0.161 mg/mL 1.67 -3.2 7.07 -2.1 0 4 1 85.94 Å² 2 72.93 m³·mol^-1 24.53 Å³ 2 1 Yes Yes No No DB06953 474.3 0 4 6 6 4 4.5 8 0.0102 mg/mL 5.03 -4.7 6.26 0 5 0 87.52 Å² 6 128.82 m³·mol^-1 47.58 Å³ 4 1 No Yes No Yes DB14209 402.5 3 5 11 7 3 0.8 8 0.0834 mg/mL 0.19 -3.7 3.13 8.04 -1 6 3 106.94 Å² 8 106.27 m³·mol^-1 42.91 Å³ 3 1 Yes Yes No Yes DB08153 352.8 2 4 2 5 2 4.4 0 0.089 mg/mL 4.92 -3.6 7.03 -4.3 0 4 2 83.83 Å² 0 93.33 m³·mol^-1 35.73 Å³ 2 1 Yes Yes No No DB03344 580.1 11 16 21 21 1 -9.1 10 13.4 mg/mL -4.4 -1.6 0.19 -10 16 11 354.03 Å² 10 90.14 m³·mol^-1 38.16 Å³ 1 0 No No No No DB08492 256.3 1 2 8 2 1 5.2 7 0.00187 mg/mL 5.35 -5.1 4.07 -1 2 1 37.3 Å² 8 76.74 m³·mol^-1 30.78 Å³ 1 1 No Yes Yes No DB04704 402.7 2 2 7 2 4 6.7 5 0.000571 mg/mL 5.8 -5.8 18.2 -0.26 0 2 2 40.46 Å² 5 122.3 m³·mol^-1 51.1 Å³ 4 1 No No No No DB15580 292.8 0 2 5 4 2 3.6 5 0.0595 mg/mL 4.34 -3.7 18.87 6.49 0 3 0 44.12 Å² 5 77.51 m³·mol^-1 29.78 Å³ 2 1 Yes Yes No No DB03938 357.4 4 6 10 9 2 -3.6 6 2.51 mg/mL -3.5 -2.2 1.84 9.23 -1 7 4 150.03 Å² 7 84.5 m³·mol^-1 34.95 Å³ 2 1 Yes No No No DB07312 377.6 1 3 3 5 3 4.5 3 0.0188 mg/mL 4.3 -4.3 6.58 -2.4 -1 3 1 72.2 Å² 2 83.44 m³·mol^-1 33.15 Å³ 3 1 Yes Yes No No DB03500 354.6 1 2 22 2 0 10.9 21 2.57e-05 mg/mL 9.37 -7.1 4.95 -1 2 1 37.3 Å² 21 109.29 m³·mol^-1 49.4 Å³ 0 0 No No No No DB13343 168.2 1 2 1 3 2 2.3 0 3.71 mg/mL 2.06 -1.7 7.35 -5.8 0 3 1 46.53 Å² 0 40.96 m³·mol^-1 15.04 Å³ 2 1 Yes No No No DB13834 277.7 0 0 0 0 1 1.7 0 54.1 mg/mL 0.9 -0.8 1 0 0 0 Å² 0 25.47 m³·mol^-1 10.77 Å³ 2 1 No No Yes No DB01963 150.0 2 2 5 2 1 1.4 3 1.82 mg/mL 1.99 -1.9 0 2 2 40.46 Å² 3 40.21 m³·mol^-1 16.91 Å³ 1 1 Yes No No No DB13853 240.4 0 0 2 1 2 2.9 2 0.00879 mg/mL 3.29 -4.4 -4.8 0 1 0 9.23 Å² 2 70.15 m³·mol^-1 24.78 Å³ 2 1 Yes Yes Yes No DB08030 282.3 2 3 7 5 2 2.0 6 0.012 mg/mL 2.22 -4.4 8.88 -4.8 0 4 2 82.35 Å² 5 77.75 m³·mol^-1 29.9 Å³ 2 1 Yes Yes No No DB03551 267.3 5 3 5 7 3 -1.9 3 0.648 mg/mL -2.9 -2.7 11.49 7.94 1 5 5 98.39 Å² 3 78.6 m³·mol^-1 26.88 Å³ 3 1 Yes No No No DB14555 442.7 2 2 2 2 5 7.3 0 0.00253 mg/mL 6.13 -5.2 19.49 -0.3 0 2 2 40.46 Å² 0 133.16 m³·mol^-1 54.73 Å³ 5 1 No No No No DB13691 823.0 5 7 14 15 8 2.2 9 0.0674 mg/mL 2.81 -4.1 7.15 -3 0 13 5 209.13 Å² 9 202.38 m³·mol^-1 88.76 Å³ 8 0 No No No Yes DB03841 299.3 1 4 6 6 2 2.8 6 0.0931 mg/mL 3.04 -3.5 3.42 0.41 -1 5 1 88.14 Å² 5 82 m³·mol^-1 31.88 Å³ 2 1 Yes Yes No No DB07495 387.8 3 4 8 7 3 3.3 5 0.0324 mg/mL 3.15 -4.1 7.84 -0.32 0 5 4 107.47 Å² 5 103.48 m³·mol^-1 39.22 Å³ 3 1 Yes Yes No No DB06896 458.4 1 3 6 7 5 5.1 5 0.00173 mg/mL 3.95 -5.4 13.1 5.02 0 3 2 87.32 Å² 5 122.63 m³·mol^-1 44.85 Å³ 5 1 Yes Yes No No DB03919 103.1 1 1 3 3 0 0.3 2 279.0 mg/mL 0.17 0.43 15.12 0 1 1 38.33 Å² 2 25.73 m³·mol^-1 10.72 Å³ 0 1 Yes No Yes No DB02382 335.2 5 7 10 10 2 -2.7 5 4.61 mg/mL -5.4 -1.9 1.2 -3.7 -2 8 4 160.46 Å² 5 68.76 m³·mol^-1 28.49 Å³ 2 1 Yes No No No DB07089 427.9 2 1 8 5 3 5.2 7 0.000783 mg/mL 4.93 -5.7 13.19 6.7 0 4 3 88.2 Å² 7 127.73 m³·mol^-1 44.66 Å³ 3 1 Yes Yes No Yes DB01745 522.6 2 4 10 9 4 2.9 8 0.0097 mg/mL 1.9 -4.7 10.02 11.47 1 6 3 142.65 Å² 8 151.2 m³·mol^-1 54.56 Å³ 4 1 No No No Yes DB14073 310.5 1 2 18 2 0 8.3 17 4.95e-05 mg/mL 7.67 -6.8 4.95 -1 2 1 37.3 Å² 17 96.6 m³·mol^-1 41.32 Å³ 0 0 No No No No DB03562 230.2 3 4 4 7 2 -1.5 2 115.0 mg/mL -1.9 -0.3 11.64 -3 0 5 3 99.1 Å² 2 50.83 m³·mol^-1 21.86 Å³ 2 1 Yes No No No DB02613 201.3 1 1 10 2 0 4.2 9 0.000663 mg/mL 3.06 -5.5 4.48 0 1 0 23.06 Å² 9 63.51 m³·mol^-1 26.88 Å³ 0 1 Yes Yes Yes No DB07618 421.5 2 3 6 7 5 3.1 5 0.0795 mg/mL 3.08 -3.7 11.88 10.21 1 5 3 104.11 Å² 5 123.66 m³·mol^-1 47.24 Å³ 5 1 Yes Yes No No DB13916 291.3 4 6 5 9 3 -1.6 3 2.42 mg/mL -1.4 -2.1 12.46 4.71 0 8 4 150.44 Å² 2 71.09 m³·mol^-1 27.45 Å³ 3 1 Yes No No No DB02358 433.4 7 8 13 14 2 -0.4 8 0.189 mg/mL -2.7 -3.4 3.45 2.92 -2 11 8 238.33 Å² 8 114.43 m³·mol^-1 40.03 Å³ 2 0 No No No No DB02377 151.1 1 3 0 6 2 0.4 0 2.31 mg/mL -0.59 -1.8 8.95 2.22 0 5 3 96.16 Å² 0 38.9 m³·mol^-1 13.34 Å³ 2 1 Yes No No No DB03330 570.4 7 8 19 12 1 -2.5 13 0.163 mg/mL -1.9 -3.5 1.77 9.31 -1 10 7 202.52 Å² 13 128.66 m³·mol^-1 48.57 Å³ 1 0 No No No No DB02354 423.5 2 2 6 7 5 3.4 5 0.0447 mg/mL 3.03 -4 18.16 12.52 1 5 3 97.54 Å² 6 138.53 m³·mol^-1 48.71 Å³ 5 1 Yes No No Yes DB07798 340.3 2 2 5 4 2 2.1 6 0.203 mg/mL 1.69 -3.2 9.69 7.21 1 3 2 58.2 Å² 5 73.84 m³·mol^-1 29.7 Å³ 2 1 Yes Yes No No DB07929 396.5 1 2 6 6 3 4.3 4 0.0102 mg/mL 4.42 -4.6 14 -3 0 4 1 67.87 Å² 4 113.46 m³·mol^-1 44.02 Å³ 3 1 Yes Yes No No DB09306 255.3 0 0 1 4 4 1.4 1 0.367 mg/mL 1.61 -2.8 8.95 1 3 0 29.76 Å² 1 75.95 m³·mol^-1 28.93 Å³ 4 1 Yes Yes Yes No DB01889 274.4 1 1 1 1 4 5.3 0 0.000355 mg/mL 4.07 -5.9 18.3 -1.4 0 1 1 20.23 Å² 0 84.23 m³·mol^-1 33.67 Å³ 4 1 Yes Yes Yes No DB13206 209.3 3 2 8 3 1 1.5 6 1.85 mg/mL 1.14 -2 9.2 9.96 1 3 3 52.49 Å² 6 61.12 m³·mol^-1 24.04 Å³ 1 1 Yes Yes No No DB07368 198.2 1 2 2 4 1 0.1 1 0.767 mg/mL -0.27 -2.4 19.69 10.39 1 4 2 84.01 Å² 2 61.73 m³·mol^-1 19.45 Å³ 1 1 Yes Yes No No DB06828 226.3 0 0 4 3 3 2.3 4 0.288 mg/mL 3.02 -2.9 16.76 -4.9 0 1 1 29.95 Å² 4 67.35 m³·mol^-1 24.88 Å³ 3 1 Yes Yes Yes No DB04381 70.1 0 1 1 1 0 0.5 0 66.5 mg/mL 0.76 -0.02 -4.1 0 1 0 17.07 Å² 1 22.04 m³·mol^-1 7.63 Å³ 0 1 Yes No Yes No DB02655 133.1 3 4 5 5 0 -3.8 3 142.0 mg/mL -3.5 0.03 1.7 9.61 -1 5 3 100.62 Å² 3 26.53 m³·mol^-1 11.35 Å³ 0 1 Yes No No No DB08325 346.8 3 4 7 7 3 2.8 6 0.206 mg/mL 2.8 -3.2 14.11 3.9 0 6 3 87.89 Å² 6 95.69 m³·mol^-1 36.78 Å³ 3 1 Yes Yes No Yes DB07121 413.5 3 4 8 8 2 0.0 7 0.035 mg/mL -0.21 -4.1 8.45 9.06 1 6 3 121.96 Å² 6 104.76 m³·mol^-1 41.55 Å³ 2 1 Yes Yes No No DB13592 279.3 0 3 5 7 2 2.0 5 7.22 mg/mL 0.19 -1.6 9.26 1 4 0 61.68 Å² 5 77.35 m³·mol^-1 30.38 Å³ 2 1 Yes Yes No No DB14108 118.2 2 2 6 2 0 0.7 4 178.0 mg/mL 0.62 0.18 14.27 -2.9 0 2 2 40.46 Å² 4 32.7 m³·mol^-1 14.02 Å³ 0 1 Yes No No No DB08270 486.6 4 3 11 7 2 2.7 11 0.00694 mg/mL 2.5 -4.8 10.28 9.13 1 5 4 127.31 Å² 11 120.64 m³·mol^-1 48.34 Å³ 2 1 Yes No No No DB02589 151.1 1 0 2 2 0 0.3 2 6.6 mg/mL 0.37 -1.4 9.71 1 2 2 49.87 Å² 2 45.1 m³·mol^-1 10.34 Å³ 0 1 Yes No No No DB07494 348.5 0 0 2 2 5 4.7 2 2.76e-06 mg/mL 0.59 -8.1 -4.2 1 1 0 9.23 Å² 2 118.43 m³·mol^-1 41 Å³ 5 1 Yes Yes Yes No DB02650 147.4 0 1 0 1 0 1.5 1 3.15 mg/mL 1.37 -1.7 -8 0 1 0 17.07 Å² 1 27.23 m³·mol^-1 10.43 Å³ 0 1 Yes No Yes No DB04310 385.5 4 5 16 8 1 1.5 11 3.03 mg/mL 0.88 -2.1 8.9 -0.4 0 5 4 118.97 Å² 11 101.51 m³·mol^-1 42.57 Å³ 1 1 Yes Yes No No DB03932 603.8 2 4 13 7 5 5.7 11 0.00152 mg/mL 5.19 -5.6 14.62 -1.5 0 5 2 96.3 Å² 11 174.37 m³·mol^-1 68.05 Å³ 5 0 No No No Yes DB02466 362.5 1 3 5 3 3 6.3 3 0.000112 mg/mL 6.17 -6.5 4.11 -7.3 -1 3 1 54.37 Å² 4 109.66 m³·mol^-1 42.3 Å³ 3 1 No No No No DB08339 427.3 2 4 5 6 4 5.3 4 0.0135 mg/mL 4.36 -4.5 13.12 0.87 0 5 2 78.35 Å² 3 114.68 m³·mol^-1 43.18 Å³ 4 1 Yes Yes No No DB01664 172.1 2 3 4 6 1 -1.7 3 48.9 mg/mL -3.6 -0.55 1.77 9.36 -1 5 3 101.65 Å² 3 37.45 m³·mol^-1 15.01 Å³ 1 1 Yes No No No DB04018 118.2 1 0 2 2 0 0.9 2 3.18 mg/mL 0.98 -1.6 10.56 1 2 2 49.87 Å² 2 44.25 m³·mol^-1 12.85 Å³ 0 1 Yes No No No DB08485 358.4 4 5 8 5 3 1.7 4 0.0893 mg/mL 2.11 -3.6 3.29 -3.2 -1 5 4 97.99 Å² 4 96.26 m³·mol^-1 36.7 Å³ 3 1 Yes Yes No No DB13686 433.3 2 4 7 7 3 2.5 5 0.0282 mg/mL 2.22 -4.2 3.26 -4.2 -1 5 2 95.94 Å² 5 100.23 m³·mol^-1 40.62 Å³ 3 1 Yes Yes No No DB09229 388.4 1 5 7 9 2 2.1 5 0.0112 mg/mL 1.62 -4.5 16.8 -6.6 0 6 1 124.84 Å² 8 100.8 m³·mol^-1 38.31 Å³ 2 1 Yes Yes No No DB07039 447.2 2 4 7 6 2 2.4 7 0.0224 mg/mL 3.32 -4.3 11.95 -4 0 5 2 106.14 Å² 5 102.44 m³·mol^-1 38.44 Å³ 2 1 Yes Yes No No DB04079 148.2 3 3 8 3 0 0.1 5 210.0 mg/mL -0.011 0.15 13.34 -3 0 3 3 60.69 Å² 5 38.66 m³·mol^-1 16.74 Å³ 0 1 Yes No No No DB14671 342.8 0 2 3 5 3 3.2 3 0.00921 mg/mL 3.23 -4.6 -1.7 0 3 0 58.97 Å² 3 90.16 m³·mol^-1 34.39 Å³ 3 1 Yes Yes No No DB03685 324.2 4 7 8 11 2 -1.6 4 12.0 mg/mL -2.5 -1.4 1.23 -3.7 -2 8 5 165.86 Å² 4 63.44 m³·mol^-1 26.3 Å³ 2 1 Yes No No No DB09012 236.2 3 3 3 7 2 -1.5 1 2.91 mg/mL -1.2 -1.9 11.64 1.98 0 5 3 108.02 Å² 1 62.16 m³·mol^-1 23.09 Å³ 2 1 Yes No No No DB11364 244.3 2 4 4 6 2 -0.6 2 19.5 mg/mL -1.3 -1.1 3.57 -2.2 -1 4 2 86.71 Å² 2 55.83 m³·mol^-1 22.47 Å³ 2 1 Yes No No No DB08591 318.3 1 3 3 6 3 1.9 3 0.0813 mg/mL 1.29 -3.6 3.78 -4 -1 5 1 75.71 Å² 3 81.02 m³·mol^-1 31.55 Å³ 3 1 Yes Yes No No DB08112 486.5 3 7 12 9 3 2.9 11 0.00453 mg/mL 3.05 -5 2.97 -4.9 -2 8 3 153.79 Å² 9 117.95 m³·mol^-1 47.36 Å³ 3 1 Yes No No Yes DB07308 236.7 1 2 4 3 2 3.4 3 0.0433 mg/mL 3.15 -3.7 3.15 -4.4 -1 2 1 50.44 Å² 3 60.28 m³·mol^-1 22.72 Å³ 2 1 Yes Yes No No DB03016 253.3 2 3 3 6 3 0.7 1 0.0834 mg/mL 1.02 -3.5 8.47 11.39 1 5 4 111.67 Å² 2 91.19 m³·mol^-1 26.6 Å³ 3 1 Yes Yes No No DB03657 237.2 5 5 8 8 1 -2.1 3 -2.6 12.22 -3 0 6 5 128.48 Å² 3 48.65 m³·mol^-1 21.99 Å³ 1 1 Yes No No No DB08154 410.3 0 2 5 5 4 5.5 6 0.00165 mg/mL 5.51 -5.4 13.31 0.44 0 3 1 70.93 Å² 5 108.2 m³·mol^-1 40.38 Å³ 4 1 No Yes No No DB03112 258.3 3 3 7 5 2 0.8 6 0.776 mg/mL 0.76 -2.5 4.58 -1.9 -1 3 3 78.43 Å² 6 64.65 m³·mol^-1 26.83 Å³ 2 1 Yes Yes No No DB07847 466.0 1 4 6 8 4 2.0 5 0.0978 mg/mL 1.08 -3.7 10.04 -3.1 0 5 1 96.02 Å² 4 115.98 m³·mol^-1 46.71 Å³ 4 1 Yes Yes No No DB04578 355.4 2 2 6 5 3 1.3 5 0.052 mg/mL 1.59 -3.8 15.25 8.81 1 3 2 89.42 Å² 5 97.15 m³·mol^-1 36.82 Å³ 3 1 Yes Yes No No DB15493 360.4 1 3 5 4 4 5.8 3 0.00319 mg/mL 3.99 -5 7.96 -2.8 0 2 3 61.36 Å² 3 107.13 m³·mol^-1 37.57 Å³ 4 1 Yes Yes No No DB02052 277.3 3 2 1 5 4 2.5 0 0.117 mg/mL 1.79 -3.4 7.36 1.51 0 4 3 73.72 Å² 0 82.82 m³·mol^-1 28.91 Å³ 4 1 Yes Yes No No DB03837 527.7 2 4 14 8 3 3.6 11 0.00418 mg/mL 3.49 -5.1 13.94 -1.7 0 5 2 104.81 Å² 11 144.3 m³·mol^-1 56.36 Å³ 3 0 No No No Yes DB08675 332.5 1 2 13 4 2 5.3 12 0.000272 mg/mL 5.07 -6.1 4.39 1.13 -1 4 1 62.02 Å² 12 99.23 m³·mol^-1 39.37 Å³ 2 0 No Yes No No DB13432 312.8 1 3 5 4 3 3.6 4 0.00937 mg/mL 4.33 -4.5 4.31 1.89 -1 3 1 55.12 Å² 4 85.3 m³·mol^-1 32.25 Å³ 3 1 Yes Yes No No DB08676 453.5 1 3 0 7 6 2.5 1 0.116 mg/mL 1.68 -3.6 17.66 7.61 1 5 1 83.18 Å² 0 129.92 m³·mol^-1 48.58 Å³ 6 1 Yes Yes No No DB07785 339.4 2 3 8 6 3 2.2 7 0.0369 mg/mL 1.79 -4 13.88 3.53 0 4 2 90.37 Å² 7 94.86 m³·mol^-1 36.33 Å³ 3 1 Yes Yes No Yes DB01795 121.9 2 2 3 2 1 0.8 1 10.1 mg/mL 1.64 -1.1 8.76 -5.4 0 2 2 40.46 Å² 1 30.6 m³·mol^-1 12.84 Å³ 1 1 Yes No No No DB03860 525.8 2 3 17 4 4 8.9 14 0.000143 mg/mL 8.12 -6.6 10.32 -0.56 0 3 2 60.77 Å² 14 157.62 m³·mol^-1 66.78 Å³ 4 0 No No No Yes DB06977 383.4 1 2 6 6 5 2.0 6 0.0101 mg/mL 1.94 -4.6 12.99 9.5 1 5 2 89.18 Å² 6 116.12 m³·mol^-1 41.76 Å³ 5 1 Yes Yes No Yes DB03299 251.2 3 5 9 6 1 0.2 6 1.19 mg/mL 0.43 -2.3 3.46 -2 -2 5 3 103.7 Å² 6 60.7 m³·mol^-1 23.99 Å³ 1 1 Yes Yes No No DB08482 401.5 4 5 17 9 0 1.7 13 0.302 mg/mL 1.19 -3.1 8.9 -0.4 0 5 4 133.83 Å² 13 103.24 m³·mol^-1 43.31 Å³ 0 1 Yes Yes No No DB13962 208.1 4 8 7 8 0 -1.3 5 90.1 mg/mL -3.1 -0.53 2.83 -3.7 -2 8 4 161.18 Å² 5 59.81 m³·mol^-1 16.24 Å³ 0 1 Yes No No No DB07178 256.3 1 1 7 2 2 5.5 6 0.0109 mg/mL 5.46 -4.4 8.53 -6.3 0 1 1 29.46 Å² 6 77.72 m³·mol^-1 29.82 Å³ 2 1 No Yes Yes No DB14029 293.3 1 2 2 3 4 3.0 3 0.00961 mg/mL 3.06 -4.5 10.52 1 3 1 48.71 Å² 2 83.61 m³·mol^-1 31.36 Å³ 4 1 Yes Yes No No DB04804 118.1 3 2 3 4 0 -3.8 2 289.0 mg/mL -3.6 0.39 2.22 9.78 0 4 3 89.34 Å² 2 28.12 m³·mol^-1 11.64 Å³ 0 1 Yes No No No DB02683 768.9 6 8 25 14 4 4.8 19 0.00922 mg/mL 3.31 -4.9 3.33 5.86 0 14 6 215.06 Å² 19 210.94 m³·mol^-1 83.88 Å³ 4 0 No No No Yes DB13989 425.9 3 4 4 7 2 1.7 5 0.346 mg/mL 0.88 -3.1 9.05 -3.2 0 5 3 118.36 Å² 5 85.62 m³·mol^-1 35.67 Å³ 2 1 Yes Yes No No DB02474 350.4 6 6 15 10 1 -1.8 9 27.4 mg/mL -2.3 -1.1 11.48 -1.4 0 7 6 157.58 Å² 9 80.11 m³·mol^-1 35.85 Å³ 1 1 No No No No DB06976 366.4 3 3 5 8 5 0.5 3 0.0395 mg/mL 1.32 -4 10.63 9.17 1 4 4 102.15 Å² 3 105.03 m³·mol^-1 39.94 Å³ 5 1 Yes Yes No No DB08128 227.2 1 0 0 1 3 2.3 1 0.451 mg/mL 2.63 -2.7 9.94 1 1 1 26.02 Å² 1 55.38 m³·mol^-1 20.87 Å³ 3 1 Yes Yes Yes No DB13856 447.3 3 5 5 5 4 2.6 2 0.0202 mg/mL 1.72 -4.4 11.76 -3.3 0 5 3 94.83 Å² 2 107 m³·mol^-1 42.62 Å³ 4 1 Yes Yes No No DB07265 400.4 3 5 6 7 5 2.8 4 0.0172 mg/mL 3.09 -4.4 4.07 -5.6 -1 5 3 108.63 Å² 4 109.53 m³·mol^-1 41.51 Å³ 5 1 Yes Yes No No DB04441 285.2 4 6 5 9 3 -1.4 2 12.1 mg/mL -1.5 -1.4 12.45 0.71 0 8 4 139.54 Å² 2 64.06 m³·mol^-1 25.21 Å³ 3 1 Yes No No No DB07610 160.2 2 2 2 2 2 2.4 0 0.71 mg/mL 2.36 -2.4 9.04 -6.3 0 2 2 40.46 Å² 0 46.47 m³·mol^-1 16.4 Å³ 2 1 Yes Yes No No DB03946 154.1 3 4 4 4 1 0.7 1 12.4 mg/mL 1.02 -1.1 4.16 -6.3 -1 4 3 77.76 Å² 1 37.28 m³·mol^-1 13.85 Å³ 1 1 Yes No No No DB06938 461.8 2 3 6 7 4 4.9 6 0.00348 mg/mL 4.61 -5.1 11.64 6.56 0 4 3 91.93 Å² 6 111.39 m³·mol^-1 42.77 Å³ 4 1 Yes Yes No Yes DB08207 223.3 0 1 1 2 3 4.1 1 0.0295 mg/mL 4.37 -3.9 0.15 0 1 0 26.03 Å² 1 77.91 m³·mol^-1 26.02 Å³ 3 1 Yes Yes Yes No DB03437 401.5 4 5 9 10 2 -1.6 6 0.138 mg/mL -2.2 -3.5 0.78 7.74 0 9 4 156 Å² 7 94.88 m³·mol^-1 38.88 Å³ 2 1 Yes No No No DB03116 422.2 7 11 15 14 1 -4.1 7 7.87 mg/mL -1.6 -1.7 0.72 -3.6 -6 12 7 237.58 Å² 8 77.74 m³·mol^-1 32.55 Å³ 1 0 No No No No DB01939 161.2 1 1 1 4 2 0.4 0 1.86 mg/mL -0.19 -2 11.77 10.92 1 2 3 80.29 Å² 1 57.44 m³·mol^-1 16.75 Å³ 2 1 Yes Yes No No DB09166 342.8 0 2 2 4 4 4.0 2 0.0425 mg/mL 2.98 -3.9 18.28 4.64 0 3 0 43.07 Å² 2 104.72 m³·mol^-1 35.64 Å³ 4 1 Yes Yes No No DB08062 225.7 0 2 2 3 2 3.1 2 0.258 mg/mL 2.84 -2.9 8.42 1.74 0 2 1 41.57 Å² 2 71.37 m³·mol^-1 22.66 Å³ 2 1 Yes Yes No No DB03225 204.2 1 2 2 4 2 -0.4 3 1.36 mg/mL -1.1 -2.2 2.54 9.4 0 3 3 79.11 Å² 3 56.2 m³·mol^-1 21.17 Å³ 2 1 Yes No No No DB03086 305.4 4 2 8 5 2 3.9 6 0.0952 mg/mL 2.72 -3.5 12.45 8.77 1 4 4 87.38 Å² 6 88.68 m³·mol^-1 34.75 Å³ 2 1 Yes Yes No No DB08008 293.2 1 3 2 5 3 3.2 3 0.0843 mg/mL 2.75 -3.5 18.54 0.33 0 4 1 55.11 Å² 3 81.91 m³·mol^-1 26.3 Å³ 3 1 Yes Yes No No DB04149 275.3 1 1 4 4 3 2.2 4 0.0672 mg/mL 1.96 -3.6 14.28 -1.3 0 3 1 47.56 Å² 4 76.16 m³·mol^-1 30.02 Å³ 3 1 Yes Yes No No DB02662 335.1 3 5 6 6 1 1.7 2 0.166 mg/mL 2.41 -3.3 1.47 -6.9 -2 5 3 103.7 Å² 3 63.33 m³·mol^-1 24.26 Å³ 1 1 Yes Yes No No DB04099 665.4 8 13 18 21 5 -5.3 11 1.88 mg/mL -9.9 -2.6 1.81 5 -2 16 8 312.47 Å² 11 140.17 m³·mol^-1 58.26 Å³ 5 0 No No No Yes DB08513 377.4 4 5 8 8 3 3.2 7 0.0219 mg/mL 3.64 -4.2 3.27 3.95 -1 7 4 130.23 Å² 7 105.38 m³·mol^-1 39.47 Å³ 3 1 Yes Yes No Yes DB04235 131.2 2 2 5 3 0 -2.1 4 105.0 mg/mL -1.9 -0.09 4.7 10.47 0 3 2 63.32 Å² 4 34.4 m³·mol^-1 14.51 Å³ 0 1 Yes No No No DB07456 438.5 1 2 5 6 6 3.6 5 0.00428 mg/mL 2.89 -5 9.55 10.21 1 3 2 70.13 Å² 5 129.42 m³·mol^-1 48.74 Å³ 6 1 Yes Yes No No DB11174 200.3 1 1 5 2 1 2.8 4 0.144 mg/mL 2.62 -3.1 15.12 -2.7 0 2 1 29.46 Å² 4 58.49 m³·mol^-1 24.71 Å³ 1 1 Yes Yes Yes No DB08551 319.1 4 5 10 6 2 0.8 6 0.0297 mg/mL 2.3 -4 4.03 -3 -1 5 4 106.86 Å² 6 76.53 m³·mol^-1 31.81 Å³ 2 1 Yes Yes No No DB07339 179.2 1 3 1 4 2 -1.3 0 68.0 mg/mL -0.31 -0.42 14.09 3.88 0 4 1 57.61 Å² 0 48.56 m³·mol^-1 17.39 Å³ 2 1 Yes Yes No No DB04233 306.4 1 1 19 5 0 2.3 18 0.0256 mg/mL 2.4 -4.1 15.12 -2.7 0 5 1 57.15 Å² 18 84.71 m³·mol^-1 38.94 Å³ 0 1 Yes Yes No No DB01646 191.2 2 3 7 4 0 0.1 5 6.84 mg/mL -0.11 -1.4 4.02 -1.8 -1 3 2 66.4 Å² 5 47.03 m³·mol^-1 19.59 Å³ 0 1 Yes Yes No No DB03556 398.5 1 1 25 9 0 -1.2 24 0.232 mg/mL -0.54 -3.2 15.12 -2.7 0 9 1 94.07 Å² 24 101.36 m³·mol^-1 47.77 Å³ 0 1 Yes No No No DB08640 313.4 2 5 9 6 1 1.1 8 1.2 mg/mL 1.53 -2.4 3.58 -7 -1 5 2 100.54 Å² 7 78.03 m³·mol^-1 31.01 Å³ 1 1 Yes Yes No No DB04481 122.1 4 4 7 4 0 -2.3 3 1160.0 mg/mL -2.5 0.98 13.04 -3 0 4 4 80.92 Å² 3 26.48 m³·mol^-1 11.62 Å³ 0 1 Yes No No No DB07732 331.3 3 5 8 7 2 0.3 6 1.35 mg/mL 0.98 -2.4 1.5 -2 5 3 112.93 Å² 5 76.73 m³·mol^-1 30.15 Å³ 2 1 Yes Yes No No DB11413 358.2 2 4 8 5 1 1.3 6 0.219 mg/mL 0.67 -3.2 8.49 -3.4 0 4 2 83.47 Å² 6 78.19 m³·mol^-1 31.49 Å³ 1 1 Yes Yes No No DB01550 188.3 1 1 5 2 1 1.8 6 0.184 mg/mL 2.01 -3 7.88 1 2 1 35.82 Å² 5 58.24 m³·mol^-1 22.04 Å³ 1 1 Yes Yes Yes No DB13181 342.5 1 2 10 4 2 3.4 9 0.00057 mg/mL -0.73 -5.8 11.05 -4.5 1 2 1 46.53 Å² 9 111.68 m³·mol^-1 38.74 Å³ 2 1 Yes No No No DB02887 464.2 4 9 12 15 2 -1.6 8 5.45 mg/mL -1.2 -1.9 0.9 -4.2 -4 10 5 218.46 Å² 8 87.94 m³·mol^-1 34.89 Å³ 2 1 Yes No No No DB07997 265.3 2 3 5 5 2 0.6 5 0.614 mg/mL -0.1 -2.6 10.07 8.92 1 4 2 71.09 Å² 4 70.13 m³·mol^-1 27.34 Å³ 2 1 Yes Yes No No DB02085 101.1 2 2 2 3 1 -3.0 1 437.0 mg/mL -2.7 0.64 2.2 9.35 0 3 2 63.32 Å² 1 23.25 m³·mol^-1 9.6 Å³ 1 1 Yes No No No DB04521 463.5 6 7 20 11 1 -2.2 15 0.594 mg/mL -2.8 -2.9 1.8 9.31 -1 9 6 188.28 Å² 15 110.91 m³·mol^-1 48.67 Å³ 1 0 No No No No DB07559 347.2 2 3 5 4 2 5.2 3 0.00266 mg/mL 4.12 -5.1 5.87 -3.2 -1 3 2 73.12 Å² 3 93.16 m³·mol^-1 34.19 Å³ 2 1 Yes Yes No No DB04524 853.6 10 17 31 26 3 -5.9 22 3.8 mg/mL -7.1 -2.4 0.82 4.97 -5 19 10 400.93 Å² 22 178.55 m³·mol^-1 74.68 Å³ 3 0 No No No Yes DB04724 536.7 1 4 9 7 5 5.0 8 0.00137 mg/mL 4.29 -5.6 15.64 4.18 0 4 1 82.61 Å² 8 155.17 m³·mol^-1 60.17 Å³ 5 1 No No No Yes DB03152 292.4 4 4 13 6 1 1.3 9 15.2 mg/mL 0.81 -1.3 11.33 -3 0 6 4 99.38 Å² 9 72.95 m³·mol^-1 33.39 Å³ 1 1 Yes Yes No No DB04000 278.1 2 4 4 7 1 -1.4 3 3.41 mg/mL -3.2 -1.9 1.01 8.64 0 5 3 112.73 Å² 3 52.26 m³·mol^-1 21 Å³ 1 1 Yes No No No DB08088 359.7 1 2 2 5 3 3.2 3 0.0826 mg/mL 3.35 -3.6 14.43 4.56 0 5 1 68.85 Å² 2 82.54 m³·mol^-1 31.94 Å³ 3 1 Yes Yes No No DB14667 174.2 1 3 3 4 1 0.9 2 3.57 mg/mL 1.19 -1.7 -2.2 -1 3 1 63.6 Å² 2 38.03 m³·mol^-1 15.03 Å³ 1 1 Yes No No No DB03215 173.2 3 4 5 5 1 -2.8 3 43.9 mg/mL -2.9 -0.6 1.51 11.33 -1 5 3 86.63 Å² 3 38.52 m³·mol^-1 16.45 Å³ 1 1 Yes No No No DB13656 329.2 0 1 1 2 4 4.8 1 0.00215 mg/mL 5.36 -5.2 6.68 0 1 0 17.82 Å² 1 90.69 m³·mol^-1 33.51 Å³ 4 1 No Yes Yes No DB03039 326.3 2 3 5 5 2 1.4 4 0.0198 mg/mL 1.66 -4.2 9.95 -1.3 0 3 2 89.26 Å² 4 77.24 m³·mol^-1 29.94 Å³ 2 1 Yes Yes No No DB07583 431.9 2 3 7 6 4 2.8 7 0.00441 mg/mL 2.2 -5 10.1 9.17 1 5 2 80.32 Å² 6 112.83 m³·mol^-1 44.63 Å³ 4 1 Yes Yes No Yes DB04006 377.3 1 3 4 5 4 5.1 4 0.00214 mg/mL 4.3 -5.2 18.86 4.64 0 4 1 77.46 Å² 4 102.41 m³·mol^-1 36.31 Å³ 4 1 Yes Yes No No DB07327 440.1 2 2 5 4 2 4.5 5 0.00104 mg/mL 4.31 -5.6 12.18 -0.67 0 3 2 72.19 Å² 5 99.21 m³·mol^-1 37.1 Å³ 2 1 Yes Yes No No DB02892 187.2 3 4 8 5 0 -2.2 5 22.0 mg/mL -1.9 -0.93 2.16 9.53 -1 5 3 100.62 Å² 6 44.87 m³·mol^-1 18.62 Å³ 0 1 Yes No No No DB03686 442.4 5 8 16 12 1 -2.8 12 -3 1.81 9.31 -1 9 5 201.96 Å² 13 104.75 m³·mol^-1 43 Å³ 1 0 Yes No No No DB02757 68.1 0 1 0 2 1 0.2 0 484.0 mg/mL 0.28 0.85 14.63 2.17 0 1 1 28.68 Å² 0 19.75 m³·mol^-1 6.53 Å³ 1 1 Yes No Yes No DB13699 231.3 2 2 3 5 1 0.4 2 0.344 mg/mL 0.3 -2.8 6.13 2.25 -1 3 3 98.21 Å² 1 59.15 m³·mol^-1 21.75 Å³ 1 1 Yes Yes No No DB08360 348.4 1 4 4 8 4 2.3 5 0.159 mg/mL 2.94 -3.3 15.46 7.6 1 7 1 85.38 Å² 4 111.8 m³·mol^-1 38.18 Å³ 4 1 Yes Yes No No DB04480 293.3 0 2 2 3 4 3.3 2 0.00869 mg/mL 3.77 -4.5 1.81 0 2 0 30.71 Å² 2 95.08 m³·mol^-1 31.57 Å³ 4 1 Yes Yes Yes No DB04469 274.3 0 2 5 5 2 2.8 5 0.231 mg/mL 2.59 -3.1 1.99 0 3 0 53.35 Å² 5 77.4 m³·mol^-1 30.23 Å³ 2 1 Yes Yes No No DB03584 196.2 4 4 6 5 1 -2.1 1 53.0 mg/mL -2 -0.57 9.49 -3 0 5 5 90.15 Å² 1 42.13 m³·mol^-1 18.36 Å³ 1 1 Yes No No No DB07773 273.2 2 3 7 5 2 0.9 5 0.611 mg/mL 2.06 -2.6 1.8 -2 3 3 82.55 Å² 5 64.41 m³·mol^-1 24.8 Å³ 2 1 Yes Yes No No DB02460 881.0 8 14 25 18 5 0.5 18 0.0143 mg/mL 0.65 -4.8 3.39 8.71 -4 18 8 310.21 Å² 18 225.65 m³·mol^-1 90.53 Å³ 5 0 No No No Yes DB04650 244.3 3 3 6 5 2 0.3 5 1.22 mg/mL 0.32 -2.3 4.4 -1.9 -1 3 3 78.43 Å² 5 60.05 m³·mol^-1 24.94 Å³ 2 1 Yes Yes No No DB07531 350.4 2 4 3 7 3 1.5 3 0.0571 mg/mL 1.08 -3.8 7.89 -3.3 0 4 2 119.47 Å² 3 85.78 m³·mol^-1 33.25 Å³ 3 1 Yes Yes No No DB02020 255.2 1 4 3 5 3 1.7 2 0.0614 mg/mL 1.38 -3.6 3.45 -6.6 -1 4 1 74.68 Å² 2 66.75 m³·mol^-1 24.58 Å³ 3 1 Yes Yes No No DB08600 321.9 0 1 3 3 3 4.0 2 0.031 mg/mL 4.23 -4 9.84 6.46 0 1 1 18.51 Å² 2 96.02 m³·mol^-1 34.15 Å³ 3 1 Yes Yes Yes No DB04691 432.3 3 7 11 13 3 -1.0 8 1.99 mg/mL -3.4 -2.3 1.23 6.69 -2 9 4 172.68 Å² 8 94.49 m³·mol^-1 38.38 Å³ 3 1 Yes No No Yes DB07223 397.5 2 4 13 9 2 1.2 10 2.9 mg/mL 0.31 -2.1 12.2 -3.3 0 5 2 117.34 Å² 10 99.34 m³·mol^-1 41.9 Å³ 2 1 Yes Yes No No DB02565 307.4 3 3 12 6 1 1.6 9 0.171 mg/mL 1.68 -3.2 8.91 3.49 0 4 3 81.67 Å² 9 87.39 m³·mol^-1 35.44 Å³ 1 1 Yes Yes No No DB02041 177.2 1 2 0 5 2 2.8 0 2.43 mg/mL -0.71 -1.9 13.75 2.15 0 3 3 84.22 Å² 0 47.32 m³·mol^-1 16.46 Å³ 2 1 Yes No No No DB03320 105.1 3 2 2 4 0 -2.0 2 177.0 mg/mL -4 0.1 2.1 9.57 0 3 3 90.96 Å² 2 34.99 m³·mol^-1 10.22 Å³ 0 1 Yes No No No DB04607 461.3 2 4 5 7 4 4.8 5 0.000996 mg/mL 4.07 -5.7 10.75 5.15 0 5 2 106.56 Å² 5 117.08 m³·mol^-1 45.42 Å³ 4 1 Yes Yes No No DB14570 330.5 1 3 2 3 4 2.8 1 0.0293 mg/mL 3.4 -4 12.7 -3.8 0 3 1 54.37 Å² 1 94.11 m³·mol^-1 37.9 Å³ 4 1 Yes Yes No No DB06867 294.4 0 0 17 6 0 0.0 17 0.62 mg/mL 0.6 -2.7 -3.4 0 6 0 55.38 Å² 17 77.73 m³·mol^-1 35.87 Å³ 0 1 Yes Yes No No DB02793 224.2 1 5 3 6 1 2.5 2 13.9 mg/mL -0.13 -1.3 3.39 -3.6 -2 6 1 109.72 Å² 4 75.98 m³·mol^-1 19.46 Å³ 1 1 Yes Yes No No DB13927 343.2 0 1 2 4 4 4.0 2 0.0278 mg/mL 4.27 -4.1 13.51 2.51 0 3 1 47.14 Å² 2 82.91 m³·mol^-1 32.16 Å³ 4 1 Yes Yes No No DB03111 259.2 6 6 8 9 1 -6.2 3 35.1 mg/mL -4.2 -0.87 1.18 8.69 -1 8 6 162.7 Å² 3 48.45 m³·mol^-1 21.24 Å³ 1 1 No No No No DB07401 403.4 0 4 8 8 3 3.6 8 0.00618 mg/mL 4.22 -4.8 1.94 0 5 0 103.56 Å² 8 108.74 m³·mol^-1 39.77 Å³ 3 1 Yes Yes No Yes DB08549 419.5 3 5 9 9 3 1.0 6 0.0708 mg/mL 1.12 -3.8 -1.4 -4.4 -1 5 3 125.04 Å² 5 104.89 m³·mol^-1 42.11 Å³ 3 1 Yes Yes No No DB07878 368.5 1 4 9 6 2 3.2 8 0.0125 mg/mL 4.22 -4.5 13.99 0.17 0 4 1 76.88 Å² 8 118.56 m³·mol^-1 41.17 Å³ 2 1 Yes Yes No No DB14557 204.3 2 2 11 3 0 1.9 9 2.73 mg/mL 1.83 -1.9 13.64 -3 0 3 2 49.69 Å² 9 57.42 m³·mol^-1 25.1 Å³ 0 1 Yes Yes No No DB02836 505.2 5 10 10 18 4 -4.0 6 6.92 mg/mL -2.7 -1.9 -0.2 2 -3 13 6 263.58 Å² 6 93.03 m³·mol^-1 38.21 Å³ 4 0 No No No Yes DB03664 893.3 10 19 25 31 5 -7.5 16 6.52 mg/mL -7.6 -2.1 0.23 4.93 -5 22 11 460.29 Å² 16 166.35 m³·mol^-1 66.72 Å³ 5 0 No No No Yes DB02306 758.1 1 4 41 9 0 13.0 40 2.53e-05 mg/mL 8.28 -7.5 1.86 -6.7 0 4 0 111.19 Å² 40 227.3 m³·mol^-1 92.65 Å³ 0 0 No No No No DB07455 424.6 2 4 9 6 2 2.9 9 0.0021 mg/mL 1.81 -5.3 10.95 0 4 2 92.34 Å² 7 112.68 m³·mol^-1 45.99 Å³ 2 1 Yes Yes No No DB02232 110.1 2 2 2 2 1 1.2 0 75.0 mg/mL 1.37 -0.17 9.34 -6.3 0 2 2 40.46 Å² 0 30.02 m³·mol^-1 10.69 Å³ 1 1 Yes No No No DB11576 159.7 0 2 0 3 0 -0.8 2 0.37 -3 0 2 0 43.37 Å² 2 4.24 m³·mol^-1 7.03 Å³ 0 1 Yes No No No DB07439 398.4 2 4 11 8 3 4.1 9 0.0122 mg/mL 2.42 -4.5 6.64 -2.7 -1 6 3 108.33 Å² 9 114.42 m³·mol^-1 40.95 Å³ 3 1 Yes Yes No Yes DB13758 257.7 0 1 7 4 1 2.4 7 2.9 mg/mL 2.06 -2 8.42 1 3 0 38.77 Å² 7 66.2 m³·mol^-1 26.87 Å³ 1 1 Yes Yes Yes No DB04324 298.4 2 3 6 5 2 0.6 4 2.27 mg/mL 1.15 -2.1 11.59 -3.4 0 5 2 79.29 Å² 4 78.67 m³·mol^-1 32.2 Å³ 2 1 Yes Yes No No DB08548 278.3 1 2 9 5 1 1.0 8 9.5 mg/mL 1.72 -1.5 1.36 -4.1 -1 4 1 64.99 Å² 8 69.37 m³·mol^-1 28.89 Å³ 1 1 Yes Yes No No DB02313 600.7 3 6 19 11 3 3.1 17 0.04 mg/mL 2.82 -4.2 12.5 -0.56 0 6 3 156.7 Å² 17 156.3 m³·mol^-1 62.27 Å³ 3 0 No No No Yes DB07780 382.3 3 5 14 7 0 2.5 11 0.0807 mg/mL 3.62 -3.7 1.77 -2 5 3 113.29 Å² 11 96.73 m³·mol^-1 37.94 Å³ 0 1 Yes Yes No No DB08496 308.3 1 3 5 4 3 2.2 4 0.0472 mg/mL 2.74 -3.8 5.56 -6.9 -1 3 1 63.6 Å² 4 86.86 m³·mol^-1 32.04 Å³ 3 1 Yes Yes No No DB03138 99.5 4 4 0 4 0 -1.0 0 -0.098 -6.9 -1 4 0 74.27 Å² 0 11.91 m³·mol^-1 5.23 Å³ 0 1 Yes No No No DB08713 327.4 0 4 6 7 3 3.6 6 0.105 mg/mL 3.81 -3.5 1.64 0 5 0 78.86 Å² 6 115.22 m³·mol^-1 36.82 Å³ 3 1 Yes Yes No Yes DB02407 247.3 1 3 3 6 3 2.4 3 0.829 mg/mL 2.1 -2.5 8.98 3.77 0 5 2 89.71 Å² 3 68.75 m³·mol^-1 26.7 Å³ 3 1 Yes Yes No No DB07596 404.5 1 3 4 6 4 4.2 5 0.00659 mg/mL 3.24 -4.8 10.5 -4.9 0 5 1 102.41 Å² 4 106.17 m³·mol^-1 44.39 Å³ 4 1 Yes Yes No No DB08050 192.2 1 3 6 3 1 1.9 4 0.18 mg/mL 2.79 -3 3.56 -9.7 -1 3 1 54.37 Å² 5 51.91 m³·mol^-1 19.97 Å³ 1 1 Yes Yes No No DB14546 96.1 2 4 2 4 0 -1.3 0 -0.84 -3 -2 4 0 80.26 Å² 0 11.53 m³·mol^-1 5.81 Å³ 0 1 Yes No No No DB13660 378.4 2 4 8 7 3 2.3 6 0.22 mg/mL 1.85 -3.2 3.39 -4.9 -1 5 2 95.94 Å² 6 94.79 m³·mol^-1 38.06 Å³ 3 1 Yes Yes No Yes DB08195 461.4 1 5 12 10 2 0.7 11 0.32 mg/mL -0.21 -3.2 6.95 -4.1 -1 7 1 135.03 Å² 10 101.64 m³·mol^-1 40.88 Å³ 2 1 Yes Yes No No DB01921 162.1 5 4 5 6 1 -2.5 1 -2.7 9.74 3.08 0 6 5 105.31 Å² 0 34.59 m³·mol^-1 14.37 Å³ 1 1 Yes No No No DB03165 249.1 3 5 9 8 0 -4.8 6 14.6 mg/mL -2.7 -1.2 1.76 9.1 -1 6 3 116.53 Å² 6 48.03 m³·mol^-1 19.73 Å³ 0 1 Yes No No No DB07779 383.5 2 2 9 5 3 2.3 7 0.0241 mg/mL 2.29 -4.2 14.99 8.81 1 3 2 75.43 Å² 7 106.85 m³·mol^-1 40.87 Å³ 3 1 Yes Yes No Yes DB06835 482.5 4 6 14 8 2 -0.7 12 0.298 mg/mL 0.69 -3.2 1.52 9.42 -1 7 4 146.79 Å² 11 123.81 m³·mol^-1 48.88 Å³ 2 1 Yes No No No DB04784 122.2 1 1 2 1 1 1.4 1 15.5 mg/mL 1.62 -0.9 14.81 -2.9 0 1 1 20.23 Å² 1 37.29 m³·mol^-1 13.7 Å³ 1 1 Yes No Yes No DB02445 261.2 7 7 13 9 0 -7.2 7 25.5 mg/mL -5 -1 1.49 8.61 -1 8 7 173.7 Å² 7 50.93 m³·mol^-1 22.33 Å³ 0 1 No No No No DB03782 341.5 4 1 6 6 4 2.0 5 0.0334 mg/mL 1.51 -4 14.74 10.96 1 4 4 105.53 Å² 4 99.24 m³·mol^-1 38.15 Å³ 4 1 Yes Yes No No DB04596 426.3 7 9 11 14 3 -4.2 4 94.1 mg/mL -2.9 -0.66 2.63 -3.7 -2 14 7 221.9 Å² 4 81.73 m³·mol^-1 37.94 Å³ 3 0 No No No No DB02504 416.4 3 4 11 7 3 1.3 9 0.0338 mg/mL 1.58 -4.1 1.81 -2.2 -1 5 3 114.78 Å² 9 111.59 m³·mol^-1 43.47 Å³ 3 1 Yes Yes No Yes DB07597 163.2 2 1 1 2 2 0.5 0 10.8 mg/mL 1.01 -1.2 13.89 9.42 1 2 2 46.25 Å² 0 48.07 m³·mol^-1 18.17 Å³ 2 1 Yes Yes No No DB01731 426.1 1 1 5 3 3 4.0 4 0.0162 mg/mL 4.24 -4.4 14.41 9.09 1 2 1 28.4 Å² 4 97.6 m³·mol^-1 38.44 Å³ 3 1 Yes Yes Yes No