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 DB00134 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 15.5 Å³ 0 1 Yes No No No DB01150 389.4 4 5 8 8 3 -1.8 3 0.149 mg/mL -1.9 -3.4 3.53 7.43 0 6 4 132.96 Å² 5 101.27 m³·mol^-1 39.35 Å³ 3 1 Yes No No No DB01165 361.4 1 3 3 7 4 0.7 2 1.44 mg/mL 0.65 -2.4 5.45 6.2 -1 7 1 73.32 Å² 2 94.94 m³·mol^-1 36.69 Å³ 4 1 Yes Yes No No DB14527 62.0 0 3 0 4 0 -1.3 0 0.0893 mg/mL -2.6 -3.4 -9.9 -1 3 0 66.2 Å² 0 8.35 m³·mol^-1 3.28 Å³ 0 1 Yes No No No DB01416 427.5 3 5 9 11 3 -0.2 5 0.185 mg/mL -1.2 -3.4 3.22 4.16 -1 9 3 156.44 Å² 7 100.71 m³·mol^-1 39.9 Å³ 3 1 Yes No No Yes DB11642 295.8 0 0 8 2 2 4.2 8 0.00142 mg/mL 4.12 -5.3 9.67 1 2 0 12.47 Å² 8 86.81 m³·mol^-1 35.5 Å³ 2 1 Yes Yes Yes No DB00894 300.4 0 2 0 3 4 3.0 0 0.023 mg/mL 3.23 -4.1 18.84 -5 0 2 0 43.37 Å² 0 85.79 m³·mol^-1 33.42 Å³ 4 1 Yes Yes No No DB03619 392.6 3 4 7 4 4 4.9 4 0.0173 mg/mL 3.79 -4.4 4.65 -0.35 -1 4 3 77.76 Å² 4 109.2 m³·mol^-1 46.17 Å³ 4 1 Yes Yes No No DB05154 359.3 0 3 4 8 3 2.7 5 0.0117 mg/mL 4.14 -4.5 -3 0 6 0 91.33 Å² 6 73.91 m³·mol^-1 30.26 Å³ 3 1 Yes Yes No Yes DB01193 336.4 3 3 12 6 1 1.3 10 0.172 mg/mL 1.53 -3.3 13.91 9.65 1 5 3 87.66 Å² 10 94.87 m³·mol^-1 38.51 Å³ 1 1 Yes Yes No No DB00988 153.2 3 2 4 3 1 0.5 2 7.43 mg/mL 0.03 -1.3 10.01 9.27 1 3 3 66.48 Å² 2 43.25 m³·mol^-1 16.21 Å³ 1 1 Yes No No No DB09075 548.1 3 6 10 11 4 1.4 5 0.0114 mg/mL 0.9 -4.7 10.74 6.33 0 7 3 136.63 Å² 6 140.14 m³·mol^-1 56.31 Å³ 4 1 No No No Yes DB00508 352.4 0 0 4 2 3 5.0 5 0.0018 mg/mL 4.81 -5.3 9.2 1 2 0 6.48 Å² 5 94.93 m³·mol^-1 35.29 Å³ 3 1 Yes Yes Yes No DB11611 615.5 2 6 10 9 5 4.6 7 0.00571 mg/mL 4.02 -5 3.27 -1.3 -1 6 2 133.99 Å² 7 154.48 m³·mol^-1 59.49 Å³ 5 1 No No No Yes DB09380 116.0 2 4 2 4 0 0.3 0 262.0 mg/mL -2.5 0.21 -2.3 -2 4 0 80.26 Å² 0 5.77 m³·mol^-1 6.04 Å³ 0 1 Yes No No No DB00598 328.4 4 3 10 5 2 2.4 8 0.00578 mg/mL 1.89 -4.8 8.05 9.8 1 4 4 95.58 Å² 8 94.72 m³·mol^-1 36.83 Å³ 2 1 Yes Yes No No DB12523 432.5 0 3 5 7 5 5.2 5 0.0893 mg/mL 3.73 -3.7 8.08 5.63 0 5 1 65.76 Å² 5 122.28 m³·mol^-1 46.07 Å³ 5 1 Yes Yes 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 DB01595 281.3 1 3 1 6 3 2.2 1 0.0299 mg/mL 2.55 -4 11.9 2.61 0 4 1 87.28 Å² 2 79.22 m³·mol^-1 27.59 Å³ 3 1 Yes Yes No No DB11921 441.5 1 4 5 7 5 1.9 4 0.0175 mg/mL 1.8 -4.4 14.74 0.48 0 5 1 102.26 Å² 4 117.12 m³·mol^-1 46.79 Å³ 5 1 Yes Yes No No DB09026 551.8 4 3 21 9 1 3.5 19 0.0021 mg/mL 3.12 -5.4 14.56 9.57 1 7 4 146.13 Å² 19 154.32 m³·mol^-1 63.28 Å³ 1 0 No No No No DB04880 248.3 0 2 3 4 2 3.3 3 0.0682 mg/mL 1.84 -3.6 9.68 -7.8 0 2 2 58.2 Å² 3 70.04 m³·mol^-1 25.67 Å³ 2 1 Yes Yes No No DB04951 185.2 0 1 1 2 2 3.5 1 2.89 mg/mL 2.14 -1.8 -1.2 0 1 0 20.31 Å² 1 57 m³·mol^-1 20.28 Å³ 2 1 Yes Yes Yes No DB00833 367.8 3 4 6 7 3 -1.7 3 0.21 mg/mL -2.3 -3.2 3.03 7.44 0 5 3 112.73 Å² 4 89.56 m³·mol^-1 35.11 Å³ 3 1 Yes No No No DB01104 306.2 1 0 2 1 3 4.7 2 0.000145 mg/mL 5.15 -6.3 9.85 1 1 1 12.03 Å² 2 85.74 m³·mol^-1 32.44 Å³ 3 1 No Yes Yes No DB00832 189.2 0 2 1 3 2 0.8 1 2.21 mg/mL 0.91 -1.9 19.4 -7.4 0 2 0 37.38 Å² 1 51.85 m³·mol^-1 19.66 Å³ 2 1 Yes Yes Yes No DB08933 354.3 0 2 2 3 3 3.9 3 0.0659 mg/mL 4.07 -3.7 6.34 0 2 0 41.61 Å² 2 101 m³·mol^-1 33.65 Å³ 3 1 Yes Yes No No DB00556 188.0 0 0 0 0 0 3.1 2 0.146 mg/mL 2.78 -3.1 0 0 0 0 Å² 2 17.54 m³·mol^-1 7.1 Å³ 0 1 Yes No Yes No DB00503 720.9 4 6 23 11 4 6.0 18 0.00126 mg/mL 5.22 -5.8 13.68 2.84 0 6 4 145.78 Å² 18 194.59 m³·mol^-1 76.23 Å³ 4 0 No No No Yes 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 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 DB00344 263.4 1 0 4 1 3 4.4 4 0.000231 mg/mL 4.5 -6.1 10.54 1 1 1 12.03 Å² 4 87.3 m³·mol^-1 31.6 Å³ 3 1 Yes Yes Yes No DB04209 456.7 2 0 11 4 4 7.3 11 4.77e-07 mg/mL -3.6 -9 -0.34 2 2 2 59.8 Å² 11 147 m³·mol^-1 56.76 Å³ 4 1 Yes No No Yes DB08820 392.5 2 3 6 5 3 6.6 4 0.002 mg/mL 5.76 -5.3 6.57 -0.95 -1 4 3 78.43 Å² 4 118.68 m³·mol^-1 43.04 Å³ 3 1 No No No No DB01274 344.4 4 3 11 6 2 1.8 8 0.0416 mg/mL 1.06 -3.9 8.61 9.81 1 5 4 90.82 Å² 8 97.87 m³·mol^-1 36.56 Å³ 2 1 Yes Yes No No DB04837 289.8 1 1 6 2 2 3.5 5 0.0621 mg/mL 3.46 -3.7 13.18 8.87 1 2 1 23.47 Å² 5 84.94 m³·mol^-1 31.25 Å³ 2 1 Yes Yes Yes No DB14484 175.1 4 5 6 6 1 -1.2 2 9.07 mg/mL -1.9 -1.6 4.36 -3 -1 5 3 110.05 Å² 4 47.58 m³·mol^-1 14.53 Å³ 2 1 Yes No No No DB06212 448.9 2 3 6 5 4 4.7 3 0.00124 mg/mL 5.35 -5.6 11.76 -2.1 0 3 2 69.64 Å² 3 129.16 m³·mol^-1 48.16 Å³ 4 1 No Yes No No DB09102 738.9 2 6 17 14 6 5.0 13 0.00852 mg/mL 4.18 -4.9 11.15 6.09 0 6 4 174.64 Å² 13 201.82 m³·mol^-1 83.91 Å³ 6 0 No No No Yes DB08950 347.5 1 1 6 4 4 3.8 5 0.00863 mg/mL 3.19 -4.6 15.09 9 1 2 2 48.13 Å² 5 105.94 m³·mol^-1 40.72 Å³ 4 1 Yes Yes No No DB00976 812.0 1 7 12 15 5 4.1 11 0.0283 mg/mL 5.13 -4.5 8.84 7.65 1 11 1 171.85 Å² 11 214.68 m³·mol^-1 90.44 Å³ 5 0 No No No Yes DB00277 180.2 0 3 0 6 2 1.4 0 22.9 mg/mL -0.77 -0.9 7.82 -0.78 0 3 1 69.3 Å² 0 44.93 m³·mol^-1 16.86 Å³ 2 1 Yes No No No DB01544 313.3 0 3 1 6 3 2.5 1 0.00858 mg/mL 2.55 -4.6 1.7 0 4 0 78.49 Å² 2 82.55 m³·mol^-1 29.6 Å³ 3 1 Yes Yes No No DB05521 679.8 4 8 19 13 5 4.2 13 0.0355 mg/mL 2.58 -4.3 11.86 -0.69 0 8 4 179.56 Å² 14 180.04 m³·mol^-1 74.37 Å³ 5 0 No No No Yes 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 DB00360 241.2 5 4 4 8 2 -0.1 2 2.03 mg/mL -2.3 -2.1 11.12 4.61 0 7 6 132 Å² 2 68.63 m³·mol^-1 23.61 Å³ 2 1 No No No No DB09081 366.5 1 3 15 5 1 5.4 14 0.00747 mg/mL 4.46 -4.7 16.84 -2 0 5 1 72.83 Å² 14 105.72 m³·mol^-1 43.87 Å³ 1 1 Yes Yes No No DB06249 475.6 1 1 9 5 5 6.6 8 0.000496 mg/mL 5.89 -6 9.47 8.68 1 4 1 51.16 Å² 8 135.63 m³·mol^-1 52.44 Å³ 5 1 No No No Yes DB00799 351.5 0 2 4 3 3 4.9 5 0.00075 mg/mL 5.22 -5.7 1.23 0 2 0 39.19 Å² 5 97.88 m³·mol^-1 40.31 Å³ 3 1 No Yes Yes No DB01263 700.8 1 5 13 12 7 6.1 12 0.012 mg/mL 5.41 -4.8 14.83 3.93 0 9 1 111.79 Å² 12 200.71 m³·mol^-1 73.83 Å³ 7 0 No No No Yes DB00240 408.9 3 5 5 5 4 2.3 2 0.137 mg/mL 1.68 -3.5 12.45 -2.9 0 5 3 94.83 Å² 2 107.61 m³·mol^-1 42.88 Å³ 4 1 Yes Yes No No DB00941 502.7 0 0 9 2 6 7.5 9 2.09e-07 mg/mL -0.28 -9.4 16.64 2 0 0 0 Å² 9 184.49 m³·mol^-1 60.41 Å³ 6 1 No No Yes Yes DB05630 676.8 6 10 12 17 4 -2.7 8 -3.4 2.29 -3 -2 17 5 269.08 Å² 8 96.29 m³·mol^-1 39.78 Å³ 4 0 No No No Yes DB00518 265.3 1 2 6 5 2 2.8 5 0.0228 mg/mL 3.2 -4.1 9.51 4.27 0 3 2 67.01 Å² 5 73.01 m³·mol^-1 29.3 Å³ 2 1 Yes Yes No No DB00291 304.2 1 2 10 3 1 3.3 9 0.0773 mg/mL 3.94 -3.6 4.46 1.72 -1 3 1 40.54 Å² 9 79.68 m³·mol^-1 31.98 Å³ 1 1 Yes Yes No No DB00474 262.3 1 3 4 5 1 1.8 5 0.0524 mg/mL 2.29 -3.7 8.73 0 3 1 66.48 Å² 5 71.51 m³·mol^-1 27.4 Å³ 1 1 Yes Yes No No DB09495 310.4 0 2 6 3 2 4.7 6 0.000622 mg/mL 4.56 -5.7 9.88 -4.8 0 3 0 43.37 Å² 6 91.75 m³·mol^-1 34.86 Å³ 2 1 Yes Yes No No DB09040 348.4 1 3 6 5 3 2.0 5 0.61 mg/mL 2.24 -2.8 12.7 7.45 1 4 1 54.18 Å² 5 103.94 m³·mol^-1 34.48 Å³ 3 1 Yes Yes No No DB01008 246.3 0 4 7 6 0 -0.2 7 5.16 mg/mL -0.76 -1.7 0 4 0 86.74 Å² 7 49.57 m³·mol^-1 23.64 Å³ 0 1 Yes No No No DB11085 110.1 2 2 2 2 1 1.2 0 82.3 mg/mL 1.37 -0.13 9.26 -5.7 0 2 2 40.46 Å² 0 30.02 m³·mol^-1 10.75 Å³ 1 1 Yes No No No DB11217 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 25.88 Å³ 2 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 DB11577 422.4 4 8 4 10 4 0.5 2 0.0996 mg/mL 1.01 -3.6 -2.8 -7.7 -2 10 4 166.94 Å² 2 101.29 m³·mol^-1 39.65 Å³ 4 1 Yes Yes No No DB00549 575.7 2 4 11 9 5 5.5 9 0.000962 mg/mL 6.4 -5.8 4.29 -1.1 -1 6 2 115.73 Å² 8 158.58 m³·mol^-1 62 Å³ 5 0 No No No Yes DB06823 163.2 2 3 6 4 0 -0.1 3 -0.53 3.86 -4.2 -1 3 3 66.4 Å² 3 37.77 m³·mol^-1 15.31 Å³ 0 1 Yes No No No DB06826 382.5 3 5 18 5 1 3.7 15 0.0306 mg/mL 3.91 -4.1 4.31 -2.9 -1 5 3 94.83 Å² 15 107.68 m³·mol^-1 45.47 Å³ 1 1 Yes Yes No No DB00759 444.4 6 8 7 10 4 0.0 1 1.33 mg/mL -3.5 -2.5 -2.2 8.24 -1 9 6 181.62 Å² 2 114.19 m³·mol^-1 43.03 Å³ 4 1 No No No No DB00722 405.5 4 5 15 8 2 -3.0 12 0.216 mg/mL -3.1 -3.3 3.17 10.21 0 7 4 132.96 Å² 12 107.37 m³·mol^-1 43.5 Å³ 2 1 Yes No No No DB12343 414.5 3 6 9 9 3 1.1 6 0.102 mg/mL 1.2 -3.6 3.1 -4.3 -2 7 3 133.24 Å² 6 94.22 m³·mol^-1 38.91 Å³ 3 1 Yes Yes No Yes DB00882 406.0 0 0 9 2 3 7.2 9 0.000414 mg/mL 6.47 -6 9.31 1 2 0 12.47 Å² 9 133.76 m³·mol^-1 46.72 Å³ 3 1 No No Yes Yes DB08823 746.0 0 2 9 11 6 4.8 9 0.0024 mg/mL 5.84 -5.5 9.17 1 10 0 111.22 Å² 18 201.86 m³·mol^-1 86.82 Å³ 12 0 No No No Yes DB06694 244.4 1 0 3 2 2 3.2 3 0.00893 mg/mL 3.78 -4.4 10.29 1 2 1 24.39 Å² 3 77.82 m³·mol^-1 29.85 Å³ 2 1 Yes Yes Yes No DB01242 314.9 0 0 4 2 3 4.9 4 0.0144 mg/mL 4.88 -4.3 9.2 1 2 0 6.48 Å² 4 95.41 m³·mol^-1 35.73 Å³ 3 1 Yes Yes Yes No DB00285 277.4 1 1 6 3 2 2.9 5 0.23 mg/mL 2.74 -3.1 14.42 8.91 1 3 1 32.7 Å² 5 83.02 m³·mol^-1 32.33 Å³ 2 1 Yes Yes Yes No DB00542 424.5 2 4 11 7 3 1.2 10 0.0105 mg/mL 1.54 -4.6 3.53 5.36 -1 5 2 95.94 Å² 10 115.23 m³·mol^-1 44.98 Å³ 3 1 Yes Yes No Yes DB00420 284.4 0 0 4 2 3 4.1 4 0.0207 mg/mL 3.93 -4.1 9.2 1 2 0 6.48 Å² 4 88.95 m³·mol^-1 32.74 Å³ 3 1 Yes Yes Yes No DB00388 167.2 3 2 5 3 1 0.2 3 22.0 mg/mL -0.07 -0.88 9.07 9.69 1 3 3 52.49 Å² 3 47.25 m³·mol^-1 18.2 Å³ 1 1 Yes Yes No No DB08818 776.6 14 16 26 25 4 -7.4 12 46.6 mg/mL -8.2 -1.2 2.87 -3.9 -2 23 14 399.71 Å² 12 155.1 m³·mol^-1 70.56 Å³ 4 0 No No No Yes DB02300 412.6 3 3 8 3 4 4.2 4 0.0135 mg/mL 3.84 -4.5 14.39 -1.6 0 3 3 60.69 Å² 5 125.45 m³·mol^-1 49.59 Å³ 4 1 Yes Yes No No DB06768 89.1 1 3 1 3 0 0.4 1 866.0 mg/mL -0.47 0.91 3.78 -3.7 -1 3 1 60.36 Å² 1 29.68 m³·mol^-1 7.65 Å³ 0 1 Yes No No No 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 DB01002 288.4 1 1 6 3 2 4.0 5 0.0977 mg/mL 4.52 -3.5 13.62 8 1 2 1 32.34 Å² 5 90.19 m³·mol^-1 34.45 Å³ 2 1 Yes Yes Yes No DB00863 314.4 2 2 9 7 1 1.6 7 0.0795 mg/mL 0.99 -3.6 7.8 1 5 2 83.58 Å² 10 94.15 m³·mol^-1 33.78 Å³ 1 1 Yes Yes No No DB00820 389.4 0 2 1 7 6 2.2 1 0.25 mg/mL 1.64 -3.2 15.17 -4.2 0 4 1 74.87 Å² 1 104.08 m³·mol^-1 40.92 Å³ 6 1 Yes Yes No No DB13747 149.2 3 3 9 4 0 -1.7 6 497.0 mg/mL -1.9 0.52 15.12 8.44 1 4 3 63.93 Å² 6 38.86 m³·mol^-1 16.38 Å³ 0 1 Yes No No No DB00399 272.1 5 8 9 9 1 -4.3 4 3.27 mg/mL -3.9 -1.9 0.66 6.67 -2 8 5 153.11 Å² 4 52.16 m³·mol^-1 20.1 Å³ 1 1 Yes No No No DB01019 161.2 1 1 4 4 0 0.0 4 0.311 mg/mL -4.1 -2.8 15.34 1 1 1 52.32 Å² 4 54.44 m³·mol^-1 17.73 Å³ 0 1 Yes No No No DB11164 324.5 2 2 15 6 0 0.5 13 0.0867 mg/mL 0.64 -3.6 9.65 5.76 0 4 4 76.66 Å² 13 83.06 m³·mol^-1 34.5 Å³ 0 1 Yes Yes No No DB08828 421.3 1 4 5 5 3 3.8 4 0.00173 mg/mL 3.93 -5.4 10.27 3.7 0 4 1 76.13 Å² 4 107.81 m³·mol^-1 39.49 Å³ 3 1 Yes Yes No No DB06589 437.5 2 5 5 9 4 3.0 5 0.0433 mg/mL 3.55 -4 10.41 5.07 0 7 2 119.03 Å² 5 132.18 m³·mol^-1 45.41 Å³ 4 1 Yes No No No DB14015 81.1 2 3 0 3 0 -0.4 0 -1.2 1.7 -1 3 1 60.36 Å² 0 11.21 m³·mol^-1 5.43 Å³ 0 1 Yes No No No DB08911 615.4 2 4 6 9 5 7.2 5 0.0307 mg/mL 3.18 -4.3 12.6 -3.7 0 5 2 102.06 Å² 5 156.38 m³·mol^-1 55.43 Å³ 5 1 No No No No DB13142 592.5 13 15 30 19 1 -7.7 17 47.2 mg/mL -9.6 -1.1 11.32 -3.6 0 17 13 334.05 Å² 17 107.1 m³·mol^-1 50.17 Å³ 1 0 No No No No DB09009 284.4 2 2 8 5 1 2.7 7 0.0285 mg/mL 3.25 -4 11.61 8.68 1 3 2 67.43 Å² 7 76.78 m³·mol^-1 30.54 Å³ 1 1 Yes Yes No No DB12473 284.4 2 4 2 8 2 -1.6 2 16.2 mg/mL -2.5 -1.2 10.53 1.97 0 6 2 98.82 Å² 2 60.73 m³·mol^-1 26.08 Å³ 2 1 Yes No No No DB11581 868.4 2 6 13 14 8 8.1 12 0.000933 mg/mL 6.76 -6 4.19 7.96 0 10 3 172.03 Å² 12 238.59 m³·mol^-1 93.95 Å³ 8 0 No No No Yes DB01088 360.5 3 4 12 4 2 2.8 9 0.00874 mg/mL 3.56 -4.6 4.66 -0.87 -1 4 3 77.76 Å² 9 105.18 m³·mol^-1 42.68 Å³ 2 1 Yes Yes No No DB01333 349.4 2 4 4 7 3 -1.4 3 0.778 mg/mL -2.4 -2.6 3.46 7.6 0 5 3 112.73 Å² 4 92 m³·mol^-1 33.19 Å³ 3 1 Yes No No No DB05018 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 15.86 Å³ 1 1 Yes No No No DB06704 275.1 2 0 2 3 1 0.9 3 0.0878 mg/mL 1.64 -3.5 11.27 1 3 2 64.4 Å² 2 58.32 m³·mol^-1 21.93 Å³ 1 1 Yes Yes No No DB11219 254.4 0 1 1 1 3 4.5 1 0.0051 mg/mL 5.12 -4.7 -5.2 0 1 0 17.07 Å² 1 79.68 m³·mol^-1 30.58 Å³ 3 1 No Yes Yes No DB00889 312.4 1 2 3 5 4 2.7 2 0.434 mg/mL 1.88 -2.9 14.75 9 1 3 1 50.16 Å² 2 101.83 m³·mol^-1 35.57 Å³ 4 1 Yes Yes No No DB14631 440.4 4 7 8 8 4 0.1 4 0.432 mg/mL 1.15 -3 1.18 -2.9 -2 7 4 141.36 Å² 4 109.37 m³·mol^-1 43.42 Å³ 4 1 Yes Yes No No DB00701 505.6 3 4 14 9 3 2.8 12 0.0491 mg/mL 2.43 -4 13.61 2.39 0 6 3 131.19 Å² 11 134.08 m³·mol^-1 53.6 Å³ 3 0 No No No Yes DB00293 458.5 3 7 12 10 3 3.3 9 0.0181 mg/mL 1.97 -4.4 3.72 -0.46 -2 9 4 148.4 Å² 9 117.39 m³·mol^-1 45.55 Å³ 3 1 Yes Yes No Yes DB09552 511.8 0 2 22 5 2 9.9 22 1.82e-05 mg/mL 4.92 -7.5 3.12 1 4 0 38.25 Å² 22 171.19 m³·mol^-1 66.44 Å³ 2 0 No No No No DB06697 298.4 0 0 1 5 4 3.0 1 0.457 mg/mL 3.48 -2.8 -3.9 0 5 0 46.15 Å² 1 74.66 m³·mol^-1 32.12 Å³ 4 1 Yes Yes No No DB00289 255.4 1 0 6 2 2 3.7 6 0.0039 mg/mL 3.81 -4.8 9.8 1 2 1 21.26 Å² 6 79.44 m³·mol^-1 29.79 Å³ 2 1 Yes Yes Yes No DB00650 473.4 6 8 13 14 3 0.5 9 0.297 mg/mL -2.3 -3.2 3.47 2.81 -2 11 7 215.55 Å² 9 126.66 m³·mol^-1 46.33 Å³ 3 0 No No No Yes DB01098 481.5 3 8 13 9 2 1.6 10 0.0886 mg/mL 1.92 -3.7 4 -2.8 -1 8 3 140.92 Å² 9 121.44 m³·mol^-1 48.55 Å³ 2 1 Yes No No No DB06268 454.9 1 4 6 8 4 3.7 6 0.0181 mg/mL 3.09 -4.4 6.89 0.75 -1 6 1 107.73 Å² 5 105.8 m³·mol^-1 43.12 Å³ 4 1 Yes Yes No No DB11560 404.3 1 4 6 5 4 4.7 5 0.00779 mg/mL 4.09 -4.7 3.13 -0.05 -1 4 1 68.01 Å² 4 109.15 m³·mol^-1 36.59 Å³ 4 1 Yes Yes No No DB11176 568.9 2 2 12 2 2 10.9 0 0.000649 mg/mL 8.35 -5.9 18.91 -0.79 0 2 2 40.46 Å² 10 194.95 m³·mol^-1 73.47 Å³ 2 0 No No No No DB01189 168.0 0 0 2 1 0 2.6 3 3.54 mg/mL 2.4 -1.7 18.87 -4.8 0 1 0 9.23 Å² 3 18.12 m³·mol^-1 7.89 Å³ 0 1 Yes No Yes No DB00670 351.4 1 3 3 7 4 0.9 2 0.682 mg/mL 0.85 -2.7 9.57 7.59 1 5 1 68.78 Å² 2 100.93 m³·mol^-1 37.11 Å³ 4 1 Yes Yes No No DB00987 243.2 4 5 5 8 2 -1.1 2 43.8 mg/mL -2.8 -0.74 12.55 -0.55 0 7 4 128.61 Å² 2 54.54 m³·mol^-1 22.21 Å³ 2 1 Yes No No No DB01110 416.1 0 1 6 3 3 5.3 6 0.000763 mg/mL 5.96 -5.7 6.77 0 2 0 27.05 Å² 6 103.07 m³·mol^-1 39.54 Å³ 3 1 No No Yes Yes DB00628 314.7 2 3 3 5 3 3.3 2 0.0248 mg/mL 3.21 -4.1 3.32 -0.64 -1 4 2 78.76 Å² 2 82.68 m³·mol^-1 30.63 Å³ 3 1 Yes Yes No No DB11089 422.6 1 5 19 7 0 5.1 18 0.00402 mg/mL 5.24 -5 -0.75 -6.9 -1 5 1 106.97 Å² 18 107.35 m³·mol^-1 46.82 Å³ 0 0 No Yes No No DB03766 74.1 1 2 2 2 0 0.2 1 352.0 mg/mL 0.48 0.68 4.75 -1 2 1 37.3 Å² 1 17.27 m³·mol^-1 7.24 Å³ 0 1 Yes No Yes No DB00152 265.4 2 3 5 5 2 1.0 4 0.0153 mg/mL -3.1 -4.3 15.5 5.54 1 4 2 75.91 Å² 4 73.4 m³·mol^-1 28.14 Å³ 2 1 Yes No No No DB11793 320.4 2 2 3 5 4 2.2 3 0.0149 mg/mL 2.47 -4.3 14.03 10.1 1 3 2 72.94 Å² 3 94.92 m³·mol^-1 36.41 Å³ 4 1 Yes Yes No No DB00717 298.4 1 2 2 2 4 2.6 1 0.00668 mg/mL 3.22 -4.6 17.59 -1.7 0 2 1 37.3 Å² 0 87.42 m³·mol^-1 34.59 Å³ 4 1 Yes Yes Yes No DB01607 384.4 3 6 8 8 3 1.3 5 0.0716 mg/mL 0.6 -3.7 3.09 -6.3 -2 6 3 124.01 Å² 5 87.93 m³·mol^-1 36.14 Å³ 3 1 Yes Yes No No DB00438 546.6 3 7 10 13 4 1.8 7 0.00573 mg/mL -4.1 -5 2.77 4.26 -1 10 3 191.22 Å² 9 143.88 m³·mol^-1 51.06 Å³ 4 1 No No No Yes DB00829 284.7 0 1 1 3 3 3.2 1 0.0122 mg/mL 3.08 -4.4 2.92 0 2 0 32.67 Å² 1 79.81 m³·mol^-1 29.39 Å³ 3 1 Yes Yes Yes No DB01048 286.3 3 4 5 7 4 0.8 4 1.21 mg/mL 0.39 -2.4 15.41 5.8 0 6 3 101.88 Å² 4 82.62 m³·mol^-1 30.43 Å³ 4 1 Yes Yes No No DB00917 352.5 3 5 15 5 1 2.4 12 0.044 mg/mL 3.23 -3.9 4.3 -1.6 -1 5 3 94.83 Å² 12 99.44 m³·mol^-1 41 Å³ 1 1 Yes Yes No No DB09027 889.0 2 6 16 14 10 7.3 12 0.00388 mg/mL 7.18 -5.4 11.33 5.29 0 6 4 174.64 Å² 12 235.47 m³·mol^-1 97.49 Å³ 10 0 No No No Yes DB11619 308.4 1 2 3 2 4 2.1 2 0.00969 mg/mL 2.85 -4.5 17.88 -1.5 0 2 1 37.3 Å² 1 93.73 m³·mol^-1 35.65 Å³ 4 1 Yes Yes Yes No DB08799 265.4 1 0 5 3 3 2.5 5 0.114 mg/mL 2.88 -3.4 9.24 1 3 1 27.63 Å² 5 82.89 m³·mol^-1 30.11 Å³ 3 1 Yes Yes Yes No DB11791 412.4 1 5 5 7 5 2.9 4 0.00529 mg/mL 2.96 -4.9 12.77 4.55 0 5 1 85.07 Å² 4 125.27 m³·mol^-1 42.1 Å³ 5 1 Yes Yes No No DB01336 652.8 0 0 4 8 7 6.7 4 6.42e-06 mg/mL -1.8 -8 12.99 -3.4 2 4 0 55.38 Å² 4 211.94 m³·mol^-1 73.08 Å³ 7 1 No No No No DB00672 276.7 2 3 6 5 1 2.0 4 0.157 mg/mL 1.94 -3.2 4.33 -1 3 2 75.27 Å² 3 65.43 m³·mol^-1 27.06 Å³ 1 1 Yes Yes No No DB09087 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 DB00691 498.6 2 4 14 9 3 1.1 12 0.00585 mg/mL 1.5 -4.9 3.46 5.2 -1 7 2 114.4 Å² 12 132.88 m³·mol^-1 53.55 Å³ 3 1 Yes No No Yes 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 DB00778 837.0 5 6 18 17 3 2.2 13 0.187 mg/mL 3 -3.6 12.45 9.08 1 16 5 216.89 Å² 13 211.24 m³·mol^-1 91.84 Å³ 3 0 No No No Yes DB00649 224.2 1 3 3 6 2 1.6 2 40.5 mg/mL -0.23 -0.74 9.95 -3 0 4 2 78.87 Å² 2 55.32 m³·mol^-1 21.33 Å³ 2 1 Yes Yes No No DB04826 286.4 0 0 4 2 3 3.8 4 0.0883 mg/mL 3.75 -3.5 8.69 1 2 0 6.48 Å² 4 87.44 m³·mol^-1 32.89 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 DB13620 195.1 5 7 9 7 0 -2.4 5 833.0 mg/mL -3.4 0.55 3.39 -3 -1 7 5 141.28 Å² 5 49.11 m³·mol^-1 16.62 Å³ 0 1 Yes No No No DB00708 386.6 0 1 9 4 3 3.6 8 0.012 mg/mL 3.61 -4.5 8.86 1 3 0 32.78 Å² 8 111.42 m³·mol^-1 43.85 Å³ 3 1 Yes Yes Yes Yes DB00710 319.2 5 7 14 8 0 -4.1 9 13.4 mg/mL -2.5 -1.4 0.66 9.93 -2 8 5 138.53 Å² 9 71.16 m³·mol^-1 29.06 Å³ 0 1 Yes No No No DB00533 314.4 0 3 3 4 3 2.2 3 0.0106 mg/mL 2.56 -4.5 14.84 -7 0 3 0 60.44 Å² 3 84.08 m³·mol^-1 31.74 Å³ 3 1 Yes Yes No No DB01366 290.4 3 3 7 5 2 3.0 5 DB09055 154.1 1 4 2 5 1 -0.9 1 12.0 mg/mL -2.5 -1.1 -0.1 3.71 -1 4 1 77.13 Å² 1 36.78 m³·mol^-1 13.83 Å³ 1 1 Yes No No No DB00679 370.6 0 0 4 2 4 5.5 4 0.000855 mg/mL 5.47 -5.6 8.93 1 2 0 6.48 Å² 4 113.52 m³·mol^-1 43.26 Å³ 4 1 No Yes Yes No DB01319 585.6 4 6 17 12 3 1.8 14 0.685 mg/mL 1.92 -2.9 1.22 2.45 -2 8 4 177.72 Å² 13 144.95 m³·mol^-1 57.77 Å³ 3 0 No No No Yes DB06237 484.0 3 6 11 10 4 2.5 9 0.0297 mg/mL 2.78 -4.2 12.53 5.54 0 9 3 125.39 Å² 9 131.75 m³·mol^-1 50.87 Å³ 4 1 Yes No No Yes DB13956 356.5 1 2 6 3 4 5.8 5 0.000617 mg/mL 5.78 -5.8 10.33 -5.4 0 2 1 46.53 Å² 5 102.89 m³·mol^-1 42.57 Å³ 4 1 No No No No DB00216 382.5 0 2 6 4 4 4.0 6 0.00118 mg/mL 3.77 -5.5 16.56 8.37 1 3 1 53.17 Å² 6 110.94 m³·mol^-1 42.99 Å³ 4 1 Yes Yes No Yes DB01437 217.3 1 2 2 3 2 1.7 2 0.327 mg/mL 2.13 -2.8 11.69 -6.7 0 2 1 46.17 Å² 2 60.65 m³·mol^-1 23.15 Å³ 2 1 Yes Yes No No DB00121 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 24.92 Å³ 2 1 Yes Yes No No DB00775 440.6 2 4 13 7 2 2.3 14 0.00317 mg/mL 0.6 -5.1 3.17 10.21 0 6 3 104.73 Å² 13 117.48 m³·mol^-1 49.27 Å³ 2 1 Yes Yes No No DB00222 490.6 3 5 11 9 3 3.8 7 0.0384 mg/mL 3.12 -4.1 4.32 -3.7 -1 5 3 124.68 Å² 6 129.8 m³·mol^-1 53.49 Å³ 3 1 Yes No No Yes DB01070 398.7 1 1 6 1 3 7.7 4 0.000125 mg/mL 7.4 -6.5 18.3 -1.4 0 1 1 20.23 Å² 5 129.11 m³·mol^-1 51.76 Å³ 3 1 No No Yes No DB01007 387.7 0 1 6 3 3 4.7 6 0.0165 mg/mL 5.3 -4.4 6.77 0 2 0 27.05 Å² 6 94.53 m³·mol^-1 36.84 Å³ 3 1 No Yes Yes Yes DB00527 343.5 1 2 11 5 2 3.7 10 0.0389 mg/mL 3.7 -4 14.57 9.04 1 4 1 54.46 Å² 10 102.12 m³·mol^-1 40.78 Å³ 2 1 Yes Yes No No DB00704 341.4 2 3 4 5 6 1.5 2 3.07 mg/mL 1.36 -2 7.39 11.54 1 5 2 70 Å² 2 91.5 m³·mol^-1 35.97 Å³ 6 1 Yes Yes No No DB00745 273.4 1 2 3 3 2 1.7 5 0.622 mg/mL 1.53 -2.6 8.84 -4.4 0 2 1 60.16 Å² 5 77.39 m³·mol^-1 28.71 Å³ 2 1 Yes Yes No No DB01563 165.4 2 2 2 2 0 0.8 1 43.4 mg/mL 0.69 -0.58 9.51 -5.1 0 2 2 40.46 Å² 1 29.25 m³·mol^-1 11.88 Å³ 0 1 Yes No No No 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 DB00163 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 55.29 Å³ 2 0 No No No No DB09080 386.4 4 3 9 7 3 1.7 7 0.0703 mg/mL 1.19 -3.7 9.22 9.84 1 6 4 100.05 Å² 7 106.9 m³·mol^-1 41.34 Å³ 3 1 Yes Yes No Yes DB00483 510.8 0 0 21 6 1 5.3 21 4.65e-06 mg/mL -7.7 -8.3 -4.5 3 3 0 27.69 Å² 21 189.98 m³·mol^-1 63.43 Å³ 1 0 No No No No DB00331 129.2 2 0 2 5 0 -1.2 3 1.38 mg/mL -0.92 -2 12.33 2 5 4 88.99 Å² 0 56.64 m³·mol^-1 13.43 Å³ 0 1 Yes No No No DB14543 488.6 1 5 10 7 4 3.5 9 0.00283 mg/mL 4 -5.2 14.81 -2.8 0 5 1 106.97 Å² 9 129.56 m³·mol^-1 53.93 Å³ 4 1 Yes No No Yes 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 DB01024 320.3 2 4 8 6 2 3.2 6 0.0355 mg/mL 3.53 -4 3.57 -4.1 -1 5 2 93.06 Å² 6 85.23 m³·mol^-1 32.95 Å³ 2 1 Yes Yes No No DB00828 138.1 2 3 3 4 1 -1.3 1 46.9 mg/mL -0.74 -0.47 1.25 -4.3 -1 4 2 70.06 Å² 1 25.87 m³·mol^-1 10.8 Å³ 1 1 Yes No No No DB11989 260.2 1 4 5 7 2 1.1 4 0.383 mg/mL 1.32 -2.8 13.68 0.2 0 4 1 90.06 Å² 5 67.12 m³·mol^-1 24.96 Å³ 2 1 Yes Yes No No DB13231 89.1 1 3 1 3 0 0.4 1 191.0 mg/mL -0.47 -0.06 3.78 -3.7 -1 3 1 60.36 Å² 2 29.68 m³·mol^-1 7.65 Å³ 0 1 Yes No No No DB00439 459.6 3 5 14 6 2 3.5 11 0.00419 mg/mL 2.67 -5 4.05 5.58 -1 6 3 99.88 Å² 11 126.82 m³·mol^-1 50.23 Å³ 2 1 Yes Yes No No DB00756 406.9 2 2 4 2 2 6.9 2 0.000433 mg/mL 7.08 -6 5.15 -7.4 -1 2 2 40.46 Å² 2 88.59 m³·mol^-1 34.07 Å³ 2 1 No No No No DB13854 278.4 1 2 14 2 0 5.8 13 0.000254 mg/mL 6.06 -6 4.92 -1 2 1 37.3 Å² 13 89.64 m³·mol^-1 33.8 Å³ 0 0 No No No No DB00855 131.1 1 3 3 4 0 -2.3 4 173.0 mg/mL -3.3 0.12 4.05 7.84 0 4 2 80.39 Å² 4 30.45 m³·mol^-1 12.55 Å³ 0 1 Yes No No No DB00430 612.6 4 10 13 15 5 1.8 8 0.0668 mg/mL 0.15 -4 3.32 2.61 -1 11 5 212.76 Å² 9 164.81 m³·mol^-1 58.79 Å³ 5 0 No No No Yes DB03209 157.1 1 5 2 7 1 1.2 1 7.15 mg/mL -1.2 -1.3 2.14 -1 5 3 107.86 Å² 1 29.7 m³·mol^-1 11.88 Å³ 1 1 Yes No No No DB05273 433.1 8 12 19 14 0 -11. 11 20.0 mg/mL -4.2 -1.5 0.96 -5 14 5 245.09 Å² 11 76.95 m³·mol^-1 31.44 Å³ 0 0 No No No No DB01424 231.3 0 1 2 4 2 3.6 2 22.5 mg/mL 1.15 -1 3.47 0 3 0 26.79 Å² 2 70.11 m³·mol^-1 25.87 Å³ 2 1 Yes Yes Yes No DB01501 424.5 1 3 8 4 4 2.7 8 0.00208 mg/mL 2.65 -5.3 3.38 9.41 0 4 1 64.33 Å² 7 137.24 m³·mol^-1 47.56 Å³ 4 1 Yes No No Yes DB06819 164.2 1 2 5 2 1 2.0 4 0.513 mg/mL 2.5 -2.5 4.81 -1 2 1 37.3 Å² 4 46.57 m³·mol^-1 17.99 Å³ 1 1 Yes Yes Yes No DB12328 196.2 0 2 0 4 3 0.5 0 16.6 mg/mL 1.06 -1.1 -4.2 0 3 0 52.6 Å² 0 45.4 m³·mol^-1 18.54 Å³ 3 1 Yes Yes No No DB00681 924.1 12 13 14 18 3 0.0 3 0.0819 mg/mL -2.3 -4 3.58 9.11 0 17 12 319.61 Å² 3 244.67 m³·mol^-1 99.45 Å³ 3 0 No No No No DB09220 211.2 1 4 5 7 1 0.4 5 1.19 mg/mL -0.16 -2.2 13.81 3.62 0 5 1 94.36 Å² 5 49.86 m³·mol^-1 19.34 Å³ 1 1 Yes Yes No No DB00254 444.4 6 8 7 10 4 0.3 1 0.63 mg/mL -3.3 -2.8 3.27 8.33 0 9 6 181.62 Å² 2 113.89 m³·mol^-1 43.65 Å³ 4 1 No No No No DB00245 307.4 0 0 4 2 4 4.4 4 0.00121 mg/mL 4.19 -5.4 9.54 1 2 0 12.47 Å² 4 94.24 m³·mol^-1 35.42 Å³ 4 1 Yes Yes Yes No DB00770 354.5 3 5 16 5 1 3.1 13 0.0788 mg/mL 3.59 -3.6 4.35 -1.6 -1 5 3 94.83 Å² 13 98.32 m³·mol^-1 42.13 Å³ 1 1 Yes Yes No No DB01394 399.4 1 2 6 7 3 -2.2 5 0.0276 mg/mL 1.46 -4.2 15.06 -0.038 0 6 1 83.09 Å² 5 111.38 m³·mol^-1 42.41 Å³ 3 1 Yes Yes No No DB06203 339.4 1 3 3 7 3 2.9 4 0.58 mg/mL 1.16 -2.8 9.47 1 5 1 93.67 Å² 3 104.26 m³·mol^-1 35.44 Å³ 3 1 Yes Yes No No DB00357 232.3 2 2 2 4 2 1.0 2 0.371 mg/mL 1.3 -2.8 11.69 4.28 0 3 2 72.19 Å² 2 65.35 m³·mol^-1 24.69 Å³ 2 1 Yes Yes No No DB02703 516.7 3 5 9 6 4 5.5 5 0.00521 mg/mL 4.42 -5 4.46 -0.2 -1 5 3 104.06 Å² 6 144.12 m³·mol^-1 59.76 Å³ 4 1 No No No Yes DB01221 237.7 1 1 2 2 2 2.5 2 0.0464 mg/mL 3.35 -3.7 18.78 7.45 1 2 1 29.1 Å² 2 65.55 m³·mol^-1 24.97 Å³ 2 1 Yes Yes Yes No DB00859 149.2 1 2 2 3 0 -1.5 2 4.65 mg/mL -2.1 -1.5 2.56 9.09 0 3 3 63.32 Å² 2 37.22 m³·mol^-1 14.76 Å³ 0 1 Yes No No No DB00578 378.4 3 6 8 8 3 1.6 5 0.39 mg/mL 0.82 -3 3.11 -6.3 -2 6 3 124.01 Å² 5 90.82 m³·mol^-1 36.39 Å³ 3 1 Yes Yes No No DB00548 188.2 2 4 10 4 0 1.5 8 2.28 mg/mL 1.82 -1.9 4.15 -2 4 2 74.6 Å² 8 46.54 m³·mol^-1 20.5 Å³ 0 1 Yes Yes No No DB05109 761.8 4 5 7 14 9 3.3 4 0.328 mg/mL 3.99 -3.4 9.27 7.66 1 12 4 168.72 Å² 4 196.92 m³·mol^-1 77.72 Å³ 9 0 No No No No DB00450 379.4 0 2 6 5 4 4.3 6 0.0966 mg/mL 3.01 -3.6 12.72 6.75 0 3 1 52.65 Å² 6 109.52 m³·mol^-1 40.31 Å³ 4 1 Yes Yes No Yes DB04827 89.1 1 1 2 3 0 -0.0 2 371.0 mg/mL -0.054 0.62 15.47 0 1 1 52.32 Å² 2 20.84 m³·mol^-1 8.64 Å³ 0 1 Yes No 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 DB09274 384.4 1 3 6 8 4 2.5 5 0.678 mg/mL 3.1 -2.8 3.77 -4.2 -1 7 1 100.52 Å² 5 89.95 m³·mol^-1 39.46 Å³ 4 1 Yes Yes No No DB11386 177.5 1 1 1 1 0 2.0 1 1.65 mg/mL 1.75 -2 12.59 -3.9 0 1 1 20.23 Å² 1 37.27 m³·mol^-1 14.75 Å³ 0 1 Yes No Yes No DB00933 386.6 0 1 3 3 4 4.1 4 0.0767 mg/mL 3.57 -3.7 15.86 8.19 1 3 0 23.55 Å² 4 115.13 m³·mol^-1 43.83 Å³ 4 1 Yes Yes Yes No DB00931 442.4 6 8 7 10 4 0.1 1 1.14 mg/mL -3.5 -2.6 2.88 7.44 0 9 6 181.62 Å² 2 113.67 m³·mol^-1 41.95 Å³ 4 1 No No No No DB00532 218.3 1 2 2 4 2 1.5 2 0.97 mg/mL 1.67 -2.4 11.18 -8.1 0 2 1 49.41 Å² 2 59.54 m³·mol^-1 22.67 Å³ 2 1 Yes Yes No No DB00241 224.3 2 3 4 5 1 1.4 4 2.23 mg/mL 1.59 -2 8.48 0 3 2 75.27 Å² 4 58.05 m³·mol^-1 22.42 Å³ 1 1 Yes Yes No No DB09496 290.4 0 1 10 3 1 5.3 9 0.000452 mg/mL 5.38 -5.8 -4.8 0 2 0 35.53 Å² 10 86.44 m³·mol^-1 34.84 Å³ 1 1 No Yes Yes No DB12554 429.5 0 1 14 6 2 5.2 14 0.0029 mg/mL 4.89 -5.2 10.31 1 5 0 57.23 Å² 14 123.54 m³·mol^-1 49.66 Å³ 2 1 Yes Yes No No DB01783 219.2 4 5 10 6 0 -1.0 6 60.5 mg/mL -1.4 -0.56 4.35 -2.8 -1 5 4 106.86 Å² 6 51.51 m³·mol^-1 21.99 Å³ 0 1 Yes No No No DB01136 406.5 2 1 11 6 4 3.9 10 0.00444 mg/mL 3.42 -5 14.03 8.74 1 5 3 75.74 Å² 10 115.64 m³·mol^-1 45.03 Å³ 4 1 Yes Yes No Yes DB13908 178.3 1 1 5 1 1 4.3 4 0.068 mg/mL 4.47 -3.4 10.39 -5.5 0 1 1 20.23 Å² 4 56.53 m³·mol^-1 22.15 Å³ 1 1 Yes Yes Yes No DB00555 256.1 2 3 1 5 2 1.4 1 0.488 mg/mL 1.93 -2.7 14.98 5.87 0 5 2 90.71 Å² 1 66.62 m³·mol^-1 23.1 Å³ 2 1 Yes Yes 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 DB00224 613.8 4 5 16 9 5 2.7 12 0.0482 mg/mL 2.81 -4.1 13.19 7.37 1 7 4 118.03 Å² 12 175.89 m³·mol^-1 68.63 Å³ 5 0 No No No Yes DB01185 336.4 2 3 2 3 4 2.1 0 0.0452 mg/mL 2.38 -3.9 13.6 -3 0 3 2 57.53 Å² 0 90.19 m³·mol^-1 36.63 Å³ 4 1 Yes Yes No No DB01223 180.2 0 3 0 6 2 1.4 0 -0.77 7.82 -0.78 0 3 1 69.3 Å² 1 44.93 m³·mol^-1 16.86 Å³ 4 1 Yes No No No DB14501 74.1 1 2 0 3 0 -2.5 1 211.0 mg/mL -3.4 0.02 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 DB09351 307.4 2 1 12 4 2 2.5 11 0.0298 mg/mL 2.54 -4 14.09 9.67 1 4 2 50.72 Å² 11 88.64 m³·mol^-1 37.06 Å³ 2 1 Yes Yes No No DB00514 271.4 0 0 1 2 4 4.2 1 0.00851 mg/mL 3.49 -4.5 9.85 1 2 0 12.47 Å² 1 82.56 m³·mol^-1 31.86 Å³ 4 1 Yes Yes Yes No DB12407 835.2 7 9 21 12 1 -1.4 12 0.788 mg/mL -1.4 -3 11.64 -2.7 0 9 7 191.1 Å² 12 156.01 m³·mol^-1 61.59 Å³ 1 0 No No No No DB00378 312.4 0 2 1 2 4 3.7 1 0.00486 mg/mL 3.79 -4.8 19.29 -4.8 0 2 0 34.14 Å² 1 93.82 m³·mol^-1 36.39 Å³ 4 1 Yes Yes Yes No DB00248 451.6 1 2 11 7 4 3.4 8 0.064 mg/mL 2.58 -3.8 15.25 9.32 2 4 2 71.68 Å² 8 133.5 m³·mol^-1 52.5 Å³ 4 1 Yes No No Yes DB00888 156.1 0 0 4 1 0 1.4 4 33.4 mg/mL 1.52 -0.67 6.08 0 1 0 3.24 Å² 4 38.67 m³·mol^-1 15.84 Å³ 0 1 Yes No Yes No DB01744 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 DB01124 270.3 2 3 7 5 1 2.1 5 0.202 mg/mL 2.3 -3.1 4.33 -1 3 2 75.27 Å² 4 70.27 m³·mol^-1 29.1 Å³ 1 1 Yes Yes No No DB15444 597.7 1 6 9 11 4 4.8 9 0.0192 mg/mL 5.04 -4.5 4.1 2.09 -1 8 1 124.24 Å² 8 160.13 m³·mol^-1 60.59 Å³ 4 0 No No No Yes DB01026 531.4 0 2 8 8 5 3.2 7 0.00931 mg/mL 4.19 -4.8 6.75 0 6 0 69.06 Å² 7 138.07 m³·mol^-1 54.83 Å³ 5 1 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 DB09277 104.2 1 1 3 2 0 -0.4 2 5.45 mg/mL -4.7 -1.4 13.97 -3.2 1 1 1 20.23 Å² 2 42.19 m³·mol^-1 12.57 Å³ 0 1 Yes No Yes No DB14723 428.4 2 4 6 8 5 1.7 3 0.238 mg/mL 2.44 -3.3 10.94 0.7 0 5 2 86 Å² 3 122.96 m³·mol^-1 41.61 Å³ 5 1 Yes Yes No No DB00169 384.6 1 1 7 1 3 7.9 5 0.00038 mg/mL 7.13 -6 18.38 -1.3 0 1 1 20.23 Å² 6 123.22 m³·mol^-1 49.6 Å³ 3 1 No No Yes Yes 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 DB07565 423.2 3 7 13 10 1 0.9 10 0.112 mg/mL 1.14 -3.6 3.65 -3.4 -1 7 3 156.07 Å² 11 92.24 m³·mol^-1 37.74 Å³ 1 1 Yes Yes No No DB00267 511.6 3 8 10 14 4 0.1 6 0.446 mg/mL -0.83 -3.1 3.04 4.14 -1 11 3 190.81 Å² 8 133.51 m³·mol^-1 47.04 Å³ 4 0 No No No Yes DB01626 159.2 0 0 4 1 1 1.8 4 0.0998 mg/mL 2.14 -3.2 8.13 1 1 0 3.24 Å² 3 52.18 m³·mol^-1 18.78 Å³ 1 1 Yes No Yes No DB11210 74.1 1 2 0 3 0 -2.5 1 211.0 mg/mL -3.4 0.02 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 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 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 DB01068 315.7 1 3 1 6 3 2.8 1 0.0106 mg/mL 3.15 -4.5 11.89 1.86 0 4 1 87.28 Å² 2 84.02 m³·mol^-1 29.59 Å³ 3 1 Yes Yes No No DB01438 213.2 2 1 2 5 2 1.9 2 0.202 mg/mL 2.69 -3 18.85 6.86 0 5 2 89.65 Å² 2 68.25 m³·mol^-1 22.66 Å³ 2 1 Yes Yes No No DB00980 259.3 1 1 5 3 3 2.7 4 0.0164 mg/mL 2.57 -4.2 15.82 -0.4 0 2 1 38.33 Å² 4 75.52 m³·mol^-1 29.99 Å³ 3 1 Yes Yes Yes No DB00278 508.6 5 5 11 11 3 1.3 10 0.168 mg/mL -0.92 -3.5 3.06 11.8 0 9 6 177.71 Å² 8 143.83 m³·mol^-1 53.77 Å³ 3 0 No No No Yes DB08958 339.6 1 0 12 3 1 5.7 12 0.00594 mg/mL 5.74 -4.8 9.12 1 3 1 32.5 Å² 12 107.4 m³·mol^-1 44.07 Å³ 1 0 No No No No DB14196 266.4 2 0 4 2 3 5.2 4 0.00542 mg/mL 4.69 -4.7 6.42 0 2 2 24.06 Å² 4 85.75 m³·mol^-1 31.79 Å³ 3 1 Yes Yes Yes No DB09078 426.9 3 3 8 8 4 2.7 6 0.00622 mg/mL 2.52 -4.8 12.37 5.4 0 4 3 115.57 Å² 6 112.21 m³·mol^-1 42.29 Å³ 4 1 Yes Yes No Yes DB00813 336.5 0 1 7 3 3 4.3 6 0.024 mg/mL 3.82 -4.2 8.77 1 2 0 23.55 Å² 6 103.48 m³·mol^-1 40.03 Å³ 3 1 Yes Yes Yes Yes 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 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 DB06698 136.2 1 1 3 2 1 0.7 3 49.3 mg/mL 0.63 -0.44 9.77 1 2 1 24.92 Å² 3 41.33 m³·mol^-1 15.85 Å³ 1 1 Yes No Yes No DB14638 328.1 0 2 6 5 2 3.4 5 0.0382 mg/mL 3.08 -3.9 13.09 -3.1 0 2 0 59.75 Å² 5 78.21 m³·mol^-1 30.28 Å³ 2 1 Yes Yes No No DB06616 530.4 1 2 9 8 4 5.3 10 0.0095 mg/mL 4.09 -4.8 15.48 8.43 1 8 1 82.88 Å² 9 142.12 m³·mol^-1 56.14 Å³ 4 1 No No No Yes DB00140 376.4 4 8 9 10 3 0.7 5 0.657 mg/mL -0.92 -2.8 6.97 0.76 -1 9 5 155.05 Å² 5 96.27 m³·mol^-1 37.5 Å³ 3 1 Yes No No No DB05541 212.3 1 2 5 4 1 1.0 5 46.8 mg/mL 0.66 -0.66 16.29 -0.57 0 2 1 63.4 Å² 5 57.75 m³·mol^-1 23.77 Å³ 1 1 Yes Yes No No DB00305 334.3 3 3 4 9 4 -1.5 4 10.1 mg/mL -1 -1.5 14.97 5.76 0 7 3 146.89 Å² 4 83.27 m³·mol^-1 32.77 Å³ 4 1 Yes No No No DB09219 333.3 3 3 4 5 4 3.3 2 0.0201 mg/mL 3.75 -4.2 9.15 -5 0 4 3 78.79 Å² 2 93.92 m³·mol^-1 34.26 Å³ 4 1 Yes Yes No No DB01196 440.4 1 2 8 4 4 5.2 6 0.000385 mg/mL 5.1 -6.1 19.38 -0.88 0 2 1 49.77 Å² 6 116.21 m³·mol^-1 48.06 Å³ 4 1 No Yes No Yes DB00847 77.1 1 0 2 1 0 -0.4 1 23.5 mg/mL -0.42 -0.52 9.42 10.4 1 1 2 26.02 Å² 1 22.39 m³·mol^-1 8.65 Å³ 0 1 Yes No Yes No DB00566 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 15.45 Å³ 0 1 Yes No No No DB00891 249.3 2 3 3 5 2 1.0 3 0.235 mg/mL 1.01 -3 6.24 2.63 -1 4 2 85.08 Å² 2 65.75 m³·mol^-1 24.97 Å³ 2 1 Yes Yes No No DB00839 311.4 2 3 5 6 2 2.8 3 0.308 mg/mL 1.91 -3 4.07 1.61 -1 4 2 78.51 Å² 2 81.34 m³·mol^-1 32.82 Å³ 2 1 Yes Yes No No DB01591 362.5 0 1 4 4 5 3.9 3 0.0729 mg/mL 3.96 -3.7 8.88 1 2 0 32.78 Å² 3 106.06 m³·mol^-1 40.13 Å³ 5 1 Yes Yes Yes No DB01604 463.5 2 4 10 9 3 2.2 9 0.0354 mg/mL 2.07 -4.1 11.71 7.44 1 5 2 128.03 Å² 9 116.25 m³·mol^-1 47.54 Å³ 3 1 Yes Yes No Yes DB00197 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 47.08 Å³ 4 1 No Yes No No DB00677 184.1 0 1 4 3 0 1.6 4 6.78 mg/mL 1.76 -1.4 -9.6 0 1 0 35.53 Å² 4 40.89 m³·mol^-1 16.82 Å³ 0 1 Yes Yes Yes No DB00530 393.4 1 2 11 7 3 3.3 11 0.00891 mg/mL 3.2 -4.6 16.14 4.62 0 7 1 74.73 Å² 10 107.79 m³·mol^-1 43.48 Å³ 3 1 Yes Yes No Yes DB01400 223.3 0 1 4 4 1 1.6 3 0.0677 mg/mL -2.2 -3.6 1 1 0 29.54 Å² 3 75.28 m³·mol^-1 25.08 Å³ 1 1 Yes No Yes No DB09494 242.4 1 1 15 1 0 7.2 14 0.000181 mg/mL 6.14 -6.1 16.84 -2 0 1 1 20.23 Å² 14 77.35 m³·mol^-1 34.38 Å³ 0 0 No No No No DB00322 246.2 2 4 4 7 2 1.0 2 40.8 mg/mL -1.3 -0.78 7.68 -3 0 5 3 99.1 Å² 2 51.26 m³·mol^-1 20.78 Å³ 2 1 Yes No No No DB09275 188.1 1 7 3 7 0 1.7 5 13.8 mg/mL -1.3 -1.6 3.05 -4.2 -3 7 0 143.45 Å² 10 78.69 m³·mol^-1 13.97 Å³ 0 1 No No No No DB06780 372.5 0 3 4 4 4 3.9 4 0.00502 mg/mL 3.77 -4.9 17.17 -4.8 0 3 0 60.44 Å² 4 103.56 m³·mol^-1 42.13 Å³ 4 1 Yes Yes No No DB01106 420.5 1 3 5 4 4 2.5 5 0.00347 mg/mL 2.5 -5.1 3.71 10.32 0 4 1 64.33 Å² 4 118.48 m³·mol^-1 45.58 Å³ 4 1 Yes Yes No No DB00198 312.4 2 2 9 6 1 1.1 7 0.686 mg/mL 1.16 -2.7 14.03 9.31 1 4 2 90.65 Å² 8 84.2 m³·mol^-1 34.65 Å³ 1 1 Yes Yes No No DB00230 159.2 2 2 6 3 0 -1.5 5 11.3 mg/mL -1.3 -1.2 4.8 10.23 0 3 2 63.32 Å² 5 43.68 m³·mol^-1 18.08 Å³ 0 1 Yes No No No DB13180 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 17.15 Å³ 0 1 No No No No DB00678 422.9 1 5 9 7 4 4.2 8 0.0047 mg/mL 5.08 -5 7.4 4.12 0 5 2 92.51 Å² 8 131.85 m³·mol^-1 44.86 Å³ 4 1 No No No Yes DB01051 612.6 5 6 13 13 4 2.5 9 0.00966 mg/mL 3.26 -4.8 6.96 -3.9 -1 9 5 196.1 Å² 9 158.24 m³·mol^-1 63.97 Å³ 4 1 No No No Yes DB00434 287.4 0 0 0 1 4 4.2 0 0.0136 mg/mL 4.38 -4.3 8.05 1 1 0 3.24 Å² 0 105.17 m³·mol^-1 34.17 Å³ 4 1 Yes Yes Yes No DB00496 426.6 1 1 7 4 5 4.6 7 0.000298 mg/mL 4.54 -6.2 16.21 10.11 1 3 1 55.56 Å² 7 128.37 m³·mol^-1 48.54 Å³ 5 1 Yes Yes No Yes DB11260 522.6 0 4 7 7 4 5.5 7 0.000363 mg/mL 5.71 -6.2 -5.5 0 4 0 95.97 Å² 7 141.47 m³·mol^-1 55.46 Å³ 4 0 No No No Yes DB14975 337.4 1 4 7 6 3 2.6 6 0.0526 mg/mL 3.54 -3.8 8.46 3.41 0 5 1 77.24 Å² 6 106.25 m³·mol^-1 35.37 Å³ 3 1 Yes Yes No Yes DB14150 84.5 1 3 0 3 0 2.0 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 DB00284 645.6 14 14 26 19 3 -8.8 13 108.0 mg/mL -8.3 -0.78 11.83 7.03 1 19 14 329.01 Å² 13 139.02 m³·mol^-1 60.87 Å³ 3 0 No No No Yes DB00983 344.4 4 3 11 6 2 1.8 8 0.0416 mg/mL 1.06 -3.9 8.61 9.81 1 5 4 90.82 Å² 8 97.87 m³·mol^-1 36.56 Å³ 2 1 Yes Yes No No DB01255 263.4 3 1 9 4 1 1.1 8 0.0877 mg/mL 1.14 -3.5 15.89 10.21 2 3 3 81.14 Å² 8 78.31 m³·mol^-1 31.28 Å³ 1 1 Yes Yes No No DB00345 194.2 3 3 5 5 1 0.1 3 3.13 mg/mL -1 -1.8 2.7 4.24 -1 4 3 92.42 Å² 3 50.82 m³·mol^-1 19.13 Å³ 1 1 Yes No No No DB13944 400.6 0 2 7 3 4 6.3 7 0.000463 mg/mL 6.29 -5.9 18.52 -4.8 0 2 0 43.37 Å² 7 116.61 m³·mol^-1 49.18 Å³ 4 1 No No No Yes DB00204 441.6 2 4 11 8 2 1.8 11 0.0198 mg/mL 0.24 -4.4 10.15 8.99 1 6 2 104.81 Å² 9 113.27 m³·mol^-1 46.03 Å³ 2 1 Yes Yes No No DB01410 540.7 1 4 7 7 6 5.2 6 0.00157 mg/mL 5.32 -5.5 14.78 -2.9 0 6 1 99.13 Å² 6 146.28 m³·mol^-1 60.18 Å³ 6 0 No No No Yes DB00294 324.5 1 2 3 2 4 2.6 2 0.00737 mg/mL 3.6 -4.6 17.99 -1.5 0 2 1 37.3 Å² 1 96.35 m³·mol^-1 37.77 Å³ 4 1 Yes Yes Yes No DB08871 729.9 2 2 5 12 9 1.1 4 0.0798 mg/mL 2.31 -4 14.82 9.56 1 12 2 146.39 Å² 4 186 m³·mol^-1 82.15 Å³ 9 0 No 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 DB00488 210.3 0 3 3 6 1 1.3 3 3.1 mg/mL 2.22 -1.8 7.75 1 6 0 48.39 Å² 3 65.65 m³·mol^-1 23.7 Å³ 1 1 Yes Yes No No DB01113 339.4 0 1 6 5 3 3.9 6 0.0129 mg/mL 3.08 -4.4 6.03 0 5 0 49.81 Å² 6 95.52 m³·mol^-1 36.57 Å³ 3 1 Yes Yes No Yes DB04890 388.9 1 3 9 5 3 1.0 8 0.0503 mg/mL 0.55 -3.9 4.1 9.39 0 5 1 62.66 Å² 8 105.1 m³·mol^-1 42.18 Å³ 3 1 Yes Yes No Yes DB00273 339.4 1 2 3 9 3 -0.8 3 6.8 mg/mL 0.13 -1.7 11.09 -3.7 0 8 1 115.54 Å² 3 72.3 m³·mol^-1 32.42 Å³ 3 1 Yes Yes No No DB00880 295.7 2 4 1 7 2 -0.4 1 0.398 mg/mL -0.44 -2.9 9.1 1.15 0 6 2 118.69 Å² 1 62.51 m³·mol^-1 24.55 Å³ 2 1 Yes No No No DB06807 229.2 2 2 4 4 2 2.8 3 0.173 mg/mL 3.15 -3.1 9.87 2.32 0 3 2 72.55 Å² 3 64.54 m³·mol^-1 23.52 Å³ 2 1 Yes Yes No No DB01175 324.4 0 1 5 3 3 3.2 6 0.00588 mg/mL 3.76 -4.7 9.78 1 3 0 36.26 Å² 5 94.02 m³·mol^-1 35.3 Å³ 3 1 Yes Yes Yes No DB00340 309.5 0 0 2 1 4 4.9 2 0.000102 mg/mL 5.06 -6.5 9.34 1 1 0 3.24 Å² 2 97.17 m³·mol^-1 35.67 Å³ 4 1 No Yes Yes No DB09425 390.3 2 10 15 13 0 -5.8 16 5.71 mg/mL -6.3 -2 1.95 8.82 -3 13 2 204.71 Å² 16 118.96 m³·mol^-1 34.91 Å³ 0 0 No No No No DB08901 532.6 1 3 6 7 5 4.1 7 0.00295 mg/mL 4.97 -5.3 11.36 8.03 1 5 1 65.77 Å² 7 152.63 m³·mol^-1 55.69 Å³ 5 1 No No No Yes DB00934 277.4 1 0 4 1 4 4.5 4 0.00015 mg/mL 4.37 -6.3 10.54 1 1 1 12.03 Å² 4 99.3 m³·mol^-1 33.57 Å³ 4 1 Yes Yes Yes No DB06815 127.2 0 1 1 2 1 0.3 0 3.0 mg/mL 0.2 -1.6 6.84 0.66 -1 1 1 26.94 Å² 0 34.48 m³·mol^-1 12.19 Å³ 1 1 Yes No Yes No DB01108 329.4 2 3 2 4 5 2.9 1 0.0592 mg/mL 2.3 -3.8 5.23 -0.88 -1 4 2 76.78 Å² 0 90.17 m³·mol^-1 36.81 Å³ 5 1 Yes Yes No No DB01211 748.0 4 6 12 14 3 2.3 8 0.217 mg/mL 3.24 -3.5 12.46 8.38 1 13 4 182.91 Å² 8 190.79 m³·mol^-1 82.03 Å³ 3 0 No No No Yes DB00554 331.3 2 5 4 7 3 1.4 1 0.143 mg/mL 0.6 -3.4 4.76 3.79 -1 5 2 99.6 Å² 2 87.04 m³·mol^-1 32.27 Å³ 3 1 Yes Yes No No DB01332 383.4 3 5 7 10 3 0.5 3 0.229 mg/mL -0.85 -3.2 3.13 4.16 -1 8 3 147.21 Å² 5 89.9 m³·mol^-1 35.38 Å³ 3 1 Yes No No No DB13278 223.3 2 2 7 4 1 1.6 5 2.17 mg/mL 1.25 -2 14.58 -2.6 0 3 2 58.56 Å² 5 62.95 m³·mol^-1 24.74 Å³ 1 1 Yes Yes No No DB11828 557.0 2 4 12 9 4 4.8 11 0.00674 mg/mL 4.47 -4.9 12.55 8.81 1 8 2 112.4 Å² 11 157.29 m³·mol^-1 58.1 Å³ 4 0 No No No Yes DB01194 383.5 2 4 7 8 2 -0.2 7 0.713 mg/mL -0.67 -2.7 8.19 6.78 0 6 2 118.8 Å² 7 87.2 m³·mol^-1 37.93 Å³ 2 1 Yes No No No DB01118 645.3 0 1 11 4 3 7.4 11 0.00476 mg/mL 7.64 -5.1 8.47 1 3 0 42.68 Å² 11 145.05 m³·mol^-1 56.78 Å³ 3 0 No No No Yes DB01177 497.5 5 7 7 10 5 1.3 3 0.772 mg/mL 1.9 -2.8 9.55 8.95 1 10 5 176.61 Å² 3 126.43 m³·mol^-1 50.33 Å³ 5 1 Yes No No No 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 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 DB00758 321.8 0 1 4 3 3 3.7 4 0.0118 mg/mL 4.03 -4.4 5.14 0 2 0 29.54 Å² 4 84.93 m³·mol^-1 33.19 Å³ 3 1 Yes Yes Yes No DB06145 843.1 4 6 15 16 4 2.1 11 0.196 mg/mL 2.5 -3.6 12.53 9.33 2 15 4 195.38 Å² 11 219.25 m³·mol^-1 91.15 Å³ 4 0 No No No Yes DB00921 467.6 2 2 7 5 7 4.4 5 0.0168 mg/mL 3.55 -4.4 7.5 12.54 1 5 2 62.16 Å² 5 131.76 m³·mol^-1 53.11 Å³ 7 1 Yes No No No DB14575 254.3 2 2 2 4 3 1.4 0 0.554 mg/mL 1.73 -2.7 14.1 -3.2 0 2 2 66.56 Å² 0 72.29 m³·mol^-1 26.45 Å³ 3 1 Yes Yes No No DB00511 807.0 4 6 13 14 8 3.3 9 0.0123 mg/mL 4.04 -4.8 7.18 0.24 0 12 4 188.9 Å² 9 200.87 m³·mol^-1 87.95 Å³ 8 0 No No No Yes DB08941 301.4 3 2 9 4 2 2.8 7 0.0507 mg/mL 2.56 -3.8 9.65 9 1 4 3 61.72 Å² 7 86.64 m³·mol^-1 34.12 Å³ 2 1 Yes Yes No No DB00864 804.0 3 7 10 13 4 4.6 7 0.00402 mg/mL 5.59 -5.3 9.96 -2.9 0 11 3 178.36 Å² 7 215.62 m³·mol^-1 87.41 Å³ 4 0 No No No Yes DB09085 264.4 1 1 9 4 1 3.0 9 0.555 mg/mL 2.79 -2.7 8.42 1 3 1 41.57 Å² 9 80.17 m³·mol^-1 31.9 Å³ 1 1 Yes Yes No No DB00391 341.4 2 3 7 7 2 0.6 6 0.537 mg/mL 0.22 -2.8 10.24 8.39 1 5 2 101.73 Å² 6 88.63 m³·mol^-1 36.18 Å³ 2 1 Yes Yes No No DB06626 386.5 1 3 6 5 4 4.1 5 0.000551 mg/mL 4.15 -5.8 13.07 4.59 0 3 2 70.67 Å² 5 115.14 m³·mol^-1 42.58 Å³ 4 1 Yes Yes No No DB00193 263.4 1 1 5 3 2 2.5 4 0.75 mg/mL 2.45 -2.6 13.8 9.23 1 3 1 32.7 Å² 4 78.27 m³·mol^-1 30.45 Å³ 2 1 Yes Yes Yes No DB00355 435.4 4 8 10 13 2 0.2 6 0.0429 mg/mL -3.1 -4.1 -1.9 4.14 -2 10 3 206.03 Å² 6 102.09 m³·mol^-1 39.94 Å³ 2 1 Yes No No No DB12877 426.6 0 1 7 5 5 5.4 7 0.0393 mg/mL 4.62 -4 12.92 8.01 1 3 1 38.82 Å² 7 130.94 m³·mol^-1 48.79 Å³ 5 1 Yes No Yes Yes DB11660 507.6 3 6 21 9 2 4.4 19 0.0032 mg/mL 3.79 -5.2 14.47 -2.7 0 7 3 139.36 Å² 19 136.66 m³·mol^-1 56.95 Å³ 2 0 No No No No DB00895 480.6 6 6 16 10 2 -3.8 12 0.0658 mg/mL -3.8 -3.9 2.04 9.53 0 8 6 170.85 Å² 17 122.22 m³·mol^-1 50.31 Å³ 2 0 No No No No DB00955 475.6 8 3 11 12 3 -4.1 8 9.2 mg/mL -3.5 -1.7 12.55 9.8 5 12 8 199.73 Å² 8 119.84 m³·mol^-1 50.76 Å³ 3 0 No No No Yes DB14879 752.2 6 10 17 17 5 2.4 11 0.00201 mg/mL -2.9 -5.6 2.64 4.05 -1 13 6 256.9 Å² 13 204.1 m³·mol^-1 72.74 Å³ 5 0 No No No Yes DB09161 113.2 0 0 3 2 0 0.3 3 0.00465 mg/mL -1.3 -5.2 16.14 -4.2 1 1 0 13.59 Å² 12 41.61 m³·mol^-1 12.7 Å³ 0 0 No No No No DB01121 178.2 2 2 4 4 1 0.9 2 1.06 mg/mL 0.46 -2.2 11.75 -7.8 0 2 2 72.19 Å² 2 47.43 m³·mol^-1 17.49 Å³ 1 1 Yes Yes No No DB01089 578.7 0 2 9 10 6 4.0 9 0.0111 mg/mL 3.69 -4.7 16.37 7.57 1 7 1 108.55 Å² 9 154.96 m³·mol^-1 62.59 Å³ 6 1 No No No Yes DB00186 321.2 2 2 2 4 3 3.1 1 0.0176 mg/mL 3.53 -4.3 10.61 -2.2 0 3 2 61.69 Å² 1 82.7 m³·mol^-1 30.33 Å³ 3 1 Yes Yes No No DB09481 60.0 0 3 0 3 0 1.4 0 226.0 mg/mL 0.25 0.21 6.05 -1 3 0 63.19 Å² 0 31.17 m³·mol^-1 3.52 Å³ 0 1 Yes No No No DB09076 428.6 1 1 9 3 5 4.6 8 1.94e-05 mg/mL 0.68 -7.4 13.04 -3.7 1 2 1 29.46 Å² 8 141.75 m³·mol^-1 50.42 Å³ 5 1 Yes No Yes Yes DB02925 362.4 2 4 6 7 3 2.1 5 0.0914 mg/mL 2.25 -3.6 4.68 -0.62 -1 5 2 109.93 Å² 5 93.68 m³·mol^-1 35.85 Å³ 3 1 Yes Yes No No DB00676 212.2 0 1 4 2 2 3.2 4 0.0198 mg/mL 3.7 -4 -6.9 0 1 0 26.3 Å² 4 62.7 m³·mol^-1 22.85 Å³ 2 1 Yes Yes Yes No DB13720 278.4 0 0 2 1 3 4.4 2 0.000372 mg/mL -0.15 -5.9 1 0 0 0 Å² 2 111.69 m³·mol^-1 33.56 Å³ 3 1 Yes Yes Yes No DB00151 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 11.41 Å³ 0 1 Yes No No No DB00372 399.6 0 0 6 3 4 4.8 6 0.00487 mg/mL 4.66 -4.9 8.4 1 3 0 9.72 Å² 6 122.56 m³·mol^-1 46.53 Å³ 4 1 Yes Yes Yes Yes DB06152 299.4 3 2 9 3 2 3.4 7 0.0204 mg/mL 3.05 -4.2 9.25 10.11 1 3 3 52.49 Å² 7 90.06 m³·mol^-1 34.56 Å³ 2 1 Yes Yes No No DB00298 325.5 0 2 4 5 4 2.4 4 0.751 mg/mL 2.42 -2.6 7.67 1 4 0 37.19 Å² 4 100.22 m³·mol^-1 38.23 Å³ 4 1 Yes Yes Yes No DB00349 300.7 0 2 1 4 3 2.7 1 0.164 mg/mL 2.55 -3.3 4.07 -6.7 -1 2 0 40.62 Å² 1 80.3 m³·mol^-1 30.07 Å³ 3 1 Yes Yes No No DB00964 245.1 3 0 2 4 2 1.1 2 0.409 mg/mL 1.66 -2.8 8.48 1 4 3 62.44 Å² 1 63.79 m³·mol^-1 23.27 Å³ 2 1 Yes Yes No No DB00665 317.2 1 4 1 7 2 2.0 2 0.00419 mg/mL 2.25 -4.9 15.01 -4.4 0 4 1 95.23 Å² 3 68.23 m³·mol^-1 25.88 Å³ 2 1 Yes Yes No No DB04948 259.1 1 0 3 3 2 2.5 3 0.147 mg/mL 2.66 -3.2 7.67 1 3 1 33.62 Å² 3 64.41 m³·mol^-1 25.11 Å³ 2 1 Yes Yes Yes No DB01238 448.4 1 1 7 5 4 4.6 7 0.00777 mg/mL 4.9 -4.8 13.51 7.46 1 4 1 44.81 Å² 7 124.34 m³·mol^-1 49.23 Å³ 4 1 Yes Yes No Yes DB09050 666.7 7 9 15 20 4 -2.9 10 0.0884 mg/mL -8.7 -3.9 2.49 9.11 0 14 7 302.21 Å² 12 194.51 m³·mol^-1 62.04 Å³ 4 0 No No No Yes DB11336 215.2 1 3 3 6 3 1.0 3 0.94 mg/mL 0.51 -2.4 10.2 5.16 0 4 2 79.63 Å² 3 60.72 m³·mol^-1 21.33 Å³ 3 1 Yes Yes No No DB11730 434.5 2 4 6 9 5 2.1 5 0.231 mg/mL 2.38 -3.3 11.59 8.87 1 7 2 91.21 Å² 5 125.59 m³·mol^-1 49.13 Å³ 5 1 Yes Yes No No DB11640 109.1 2 1 0 3 1 -0.5 0 159.0 mg/mL -0.9 0.16 9.25 1 3 2 64.93 Å² 0 33.3 m³·mol^-1 10.94 Å³ 1 1 Yes No No No DB01043 179.3 1 0 0 1 3 2.7 0 0.0455 mg/mL 2.07 -3.6 10.7 1 1 1 26.02 Å² 0 54.49 m³·mol^-1 21.82 Å³ 3 1 Yes Yes Yes No DB00706 408.5 2 2 11 7 2 2.7 11 0.00655 mg/mL 2.04 -4.8 9.93 9.28 1 6 2 99.88 Å² 11 108.86 m³·mol^-1 43.95 Å³ 2 1 Yes Yes No No DB01395 366.5 0 2 0 3 7 3.5 0 0.00225 mg/mL 3.37 -5.2 -5 0 2 0 43.37 Å² 0 101.68 m³·mol^-1 41.81 Å³ 7 1 Yes Yes No No DB00969 294.4 0 2 2 5 4 1.6 2 0.438 mg/mL 1.21 -2.8 13.32 6.81 0 2 1 53.92 Å² 2 86.41 m³·mol^-1 32.52 Å³ 4 1 Yes Yes No No DB09143 485.5 1 2 6 6 4 5.8 6 0.00155 mg/mL 6.76 -5.5 14.21 5.45 0 5 1 63.69 Å² 6 125.34 m³·mol^-1 49.91 Å³ 4 1 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 DB00442 277.3 3 5 4 8 3 0.2 2 6.59 mg/mL -1.4 -1.6 8 2.77 0 7 4 125.76 Å² 2 71 m³·mol^-1 27.31 Å³ 3 1 Yes No No No DB06802 254.3 2 2 4 4 2 1.9 4 0.0197 mg/mL 2.08 -4.1 15.82 1.83 0 3 2 86.18 Å² 4 74.46 m³·mol^-1 26.63 Å³ 2 1 Yes Yes No No DB11141 195.1 5 7 9 7 0 -2.4 5 36.3 mg/mL -3.4 -1.1 3.39 -3 -1 7 5 141.28 Å² 10 49.11 m³·mol^-1 16.62 Å³ 0 1 Yes No No No DB00995 678.5 0 4 15 9 1 1.5 15 0.151 mg/mL -1 -3.6 -4.3 0 5 0 114.43 Å² 15 114.88 m³·mol^-1 50.82 Å³ 1 0 No No No No DB11071 214.2 1 2 4 3 2 3.5 3 0.216 mg/mL 3.98 -3 9.67 -4.3 0 2 1 46.53 Å² 3 59.84 m³·mol^-1 21.96 Å³ 2 1 Yes Yes No No DB00876 424.5 2 5 12 6 3 4.5 9 0.00866 mg/mL 3.8 -4.7 3.63 6.93 -2 5 2 92.42 Å² 10 117.02 m³·mol^-1 45.29 Å³ 3 1 Yes Yes No Yes DB00304 310.5 1 1 3 1 4 4.2 2 0.00301 mg/mL 4.42 -5 17.99 -1.5 0 1 1 20.23 Å² 1 95.73 m³·mol^-1 37.54 Å³ 4 1 Yes Yes Yes No DB08865 450.3 2 2 5 6 4 3.6 5 0.00611 mg/mL 3.57 -4.9 10.12 1 5 2 77.99 Å² 5 128.43 m³·mol^-1 45.44 Å³ 4 1 Yes Yes No No DB02266 281.2 2 2 4 3 2 4.4 4 0.008 mg/mL 5.25 -4.6 3.88 -2.1 -1 3 2 49.33 Å² 4 67.77 m³·mol^-1 24.67 Å³ 2 1 No Yes No No DB12474 284.4 1 1 2 1 4 4.2 1 0.00366 mg/mL 4.04 -4.9 17.59 -1.7 0 1 1 20.23 Å² 0 86.81 m³·mol^-1 34.69 Å³ 4 1 Yes Yes Yes No DB00529 126.0 3 5 4 5 0 -1.7 1 16.8 mg/mL -0.83 -0.88 -0.096 -3 5 3 94.83 Å² 1 19.07 m³·mol^-1 7.89 Å³ 0 1 Yes No No No DB01219 314.3 1 4 3 9 3 1.6 3 0.0805 mg/mL 1.26 -3.6 8.23 -1.3 0 5 1 118.05 Å² 4 77.87 m³·mol^-1 30.02 Å³ 3 1 Yes Yes No No DB00870 260.3 1 3 5 3 2 3.3 4 0.0422 mg/mL 3.53 -3.8 4.01 -7.8 -1 3 1 54.37 Å² 4 69.41 m³·mol^-1 26.84 Å³ 2 1 Yes Yes No No DB01250 302.2 4 6 8 8 2 3.1 4 0.0781 mg/mL 4.39 -3.6 2.93 -0.019 -2 8 4 139.78 Å² 4 78.85 m³·mol^-1 28.61 Å³ 2 1 Yes Yes No No DB01083 495.7 1 3 24 6 1 9.9 23 9.19e-05 mg/mL 8.11 -6.7 12.74 -0.91 0 3 1 81.7 Å² 23 139.94 m³·mol^-1 61.12 Å³ 1 0 No No No No DB00537 331.3 1 3 2 6 4 1.1 2 1.35 mg/mL -0.81 -2.4 5.76 8.68 0 6 2 72.88 Å² 3 87.94 m³·mol^-1 33.12 Å³ 4 1 Yes No No No DB06216 285.8 0 0 0 2 4 3.7 0 3.72 7.29 1 1 0 12.47 Å² 2 81.65 m³·mol^-1 30.9 Å³ 4 1 Yes Yes Yes No DB01406 337.5 1 2 2 3 5 3.8 1 0.0176 mg/mL 3.46 -4.3 17.59 0.25 0 2 1 46.26 Å² 0 98.54 m³·mol^-1 38.56 Å³ 5 1 Yes Yes No No DB01078 943.1 9 10 19 19 9 0.0 10 0.468 mg/mL 0.6 -3.3 7.15 -3.2 0 18 9 282.21 Å² 10 225.65 m³·mol^-1 100.65 Å³ 9 0 No No No Yes DB00590 451.5 1 3 5 10 5 2.3 4 0.79 mg/mL 2.14 -2.8 12.67 7.24 1 9 1 112.27 Å² 4 121.64 m³·mol^-1 47.17 Å³ 5 1 Yes Yes No No DB00919 332.3 5 4 5 9 3 -3.0 2 150.0 mg/mL -2.4 -0.35 8.58 9.4 2 9 5 129.51 Å² 2 75.44 m³·mol^-1 33.39 Å³ 3 1 Yes No No No DB01600 260.3 1 3 5 3 2 3.3 4 0.0324 mg/mL 3.66 -3.9 4.03 -7.8 -1 3 1 54.37 Å² 4 69.19 m³·mol^-1 26.78 Å³ 2 1 Yes Yes No No DB00562 431.9 2 4 5 7 3 1.7 5 0.0121 mg/mL 1.84 -4.6 9.18 -4.7 0 6 2 118.69 Å² 5 104.14 m³·mol^-1 41.5 Å³ 3 1 Yes Yes No No DB00448 369.4 0 3 3 5 3 2.9 6 0.25 mg/mL 3.03 -3.2 9.35 4.16 0 4 1 67.87 Å² 6 87.61 m³·mol^-1 34.59 Å³ 3 1 Yes Yes No Yes DB09281 212.3 4 6 8 8 0 -1.4 4 -2.7 2.65 -7.7 -4 6 0 144.84 Å² 4 11.36 m³·mol^-1 11.91 Å³ 0 1 Yes No No No DB00476 297.4 1 0 6 2 3 4.3 6 0.00296 mg/mL 4.2 -5 9.7 1 2 1 21.26 Å² 6 87.73 m³·mol^-1 33.15 Å³ 3 1 Yes Yes Yes Yes DB00382 198.3 1 1 0 2 3 2.7 0 0.136 mg/mL 2.63 -3.2 8.95 1 2 1 38.91 Å² 0 61.74 m³·mol^-1 22.79 Å³ 3 1 Yes Yes Yes No DB06174 413.4 0 1 4 8 5 2.7 4 0.181 mg/mL 2.58 -3.4 14.59 6.44 0 7 0 75.69 Å² 4 107.08 m³·mol^-1 42.19 Å³ 5 1 Yes Yes No No DB01237 334.3 0 0 6 2 2 4.0 6 0.00345 mg/mL 4.42 -5 8.87 1 2 0 12.47 Å² 6 87.55 m³·mol^-1 33.48 Å³ 2 1 Yes Yes Yes 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 DB08875 501.5 2 3 10 8 5 5.3 8 0.00199 mg/mL 4.66 -5.4 13.46 5.9 0 5 2 98.78 Å² 8 136.12 m³·mol^-1 51.49 Å³ 5 1 No No No Yes DB13954 396.6 1 2 6 3 5 6.9 5 0.000118 mg/mL 6.49 -6.5 10.33 -5.4 0 2 1 46.53 Å² 5 114.83 m³·mol^-1 47.77 Å³ 5 1 No No No No DB09477 348.4 3 5 11 7 2 -0.4 8 0.876 mg/mL -1.1 -2.6 3.13 7.83 -1 6 3 106.94 Å² 8 90.06 m³·mol^-1 35.82 Å³ 2 1 Yes No No No DB01267 426.5 1 4 5 7 5 3.3 4 0.297 mg/mL 1.76 -3.2 13.74 8.76 1 5 1 82.17 Å² 4 116.04 m³·mol^-1 45.95 Å³ 5 1 Yes Yes No No DB00632 326.6 1 1 21 1 0 10.5 20 1.96e-05 mg/mL 8.81 -7.2 16.84 -2 0 1 1 20.23 Å² 20 104.95 m³·mol^-1 47.27 Å³ 0 0 No No No No DB13273 354.5 1 3 8 6 2 1.7 7 0.201 mg/mL 1.08 -3.2 13.22 8.22 1 5 1 75.71 Å² 7 95.14 m³·mol^-1 38.07 Å³ 2 1 Yes Yes No No DB09512 178.4 0 0 3 2 0 2.5 3 1.71 mg/mL 1.76 -2 -3.7 0 2 0 18.46 Å² 3 37.63 m³·mol^-1 18.48 Å³ 0 1 Yes No Yes No DB14569 370.3 1 6 5 9 4 1.3 4 0.382 mg/mL 2.12 -3 14.61 -1.7 0 7 1 106.26 Å² 4 115.06 m³·mol^-1 36.84 Å³ 4 1 Yes Yes No No DB06707 183.2 4 3 5 4 1 -0.1 2 14.6 mg/mL -0.39 -1.1 9.63 8.96 1 4 4 86.71 Å² 2 48.87 m³·mol^-1 18.81 Å³ 1 1 Yes Yes No No DB00623 437.5 1 1 7 4 4 4.1 7 0.019 mg/mL 3.97 -4.4 15.59 8.21 1 4 1 29.95 Å² 7 117.27 m³·mol^-1 44.92 Å³ 4 1 Yes Yes Yes Yes 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 DB11326 61.8 3 3 3 3 0 -1.4 0 -0.51 8.7 -5.3 0 3 3 60.69 Å² 0 7.69 m³·mol^-1 5.15 Å³ 0 1 Yes No No No DB06792 60.0 0 3 0 3 0 1.4 0 31.0 mg/mL 0.25 -1.2 6.05 -1 3 0 63.19 Å² 0 31.17 m³·mol^-1 3.52 Å³ 0 1 Yes No No No DB09132 401.4 1 8 6 12 1 -7.9 8 12.8 mg/mL -7.7 -1.7 0.47 10.08 -2 12 1 170.65 Å² 8 128.93 m³·mol^-1 38.15 Å³ 1 0 No No No No DB12364 451.9 2 3 9 8 3 3.5 5 0.0163 mg/mL 3.03 -4.4 11.63 10.91 1 6 3 107.41 Å² 6 138.29 m³·mol^-1 47.62 Å³ 3 1 Yes No No Yes DB11901 477.4 1 4 4 7 4 2.9 5 0.00178 mg/mL 3.46 -5.4 13.05 -0.75 0 4 1 89.33 Å² 4 113.6 m³·mol^-1 43.44 Å³ 4 1 Yes Yes 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 DB06207 495.5 3 2 14 7 3 3.6 14 0.0111 mg/mL 3.05 -4.6 14.87 9.66 1 6 3 97.05 Å² 14 128.92 m³·mol^-1 49.89 Å³ 3 1 Yes No No Yes DB08895 312.4 0 4 4 7 3 1.5 4 0.299 mg/mL 1.24 -3 9.15 6.44 1 5 1 88.91 Å² 3 87.8 m³·mol^-1 32.38 Å³ 3 1 Yes Yes No No DB00421 416.6 0 3 2 4 5 3.7 2 0.00198 mg/mL 3.64 -5.3 18.01 -4.9 0 3 0 60.44 Å² 2 113.5 m³·mol^-1 46.03 Å³ 5 1 Yes Yes No No DB09400 196.1 2 2 5 3 0 -2.1 4 109.0 mg/mL -3.3 -0.25 1.56 9.5 0 4 2 63.32 Å² 4 42.91 m³·mol^-1 14.64 Å³ 0 1 Yes No No No DB00413 211.3 2 1 3 3 2 1.8 3 0.14 mg/mL 1.76 -3.2 17.66 10.31 1 3 2 50.94 Å² 3 59.77 m³·mol^-1 24.47 Å³ 2 1 Yes Yes No No DB14528 195.1 5 7 9 7 0 -2.4 5 22.8 mg/mL -3.4 -1.4 3.39 -3 -1 7 5 141.28 Å² 15 49.11 m³·mol^-1 16.62 Å³ 0 0 No No No No DB00491 207.2 5 5 8 6 1 -2.5 3 610.0 mg/mL -3.2 0.47 12.9 7.6 1 6 5 104.39 Å² 3 48.16 m³·mol^-1 20.81 Å³ 1 1 Yes No No 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 DB13218 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 DB00978 351.3 2 3 4 6 3 1.0 3 0.106 mg/mL -0.39 -3.5 5.64 8.7 0 6 2 72.88 Å² 3 90.11 m³·mol^-1 34.8 Å³ 3 1 Yes Yes No No DB00174 132.1 3 3 4 5 0 -4.5 3 168.0 mg/mL -4.3 0.1 2 8.43 0 4 3 106.41 Å² 3 28.35 m³·mol^-1 11.68 Å³ 0 1 Yes No No No DB08932 588.3 2 6 11 10 3 3.7 11 0.00668 mg/mL 3.69 -4.9 7.76 2.26 0 9 2 128.22 Å² 9 126.98 m³·mol^-1 50.55 Å³ 3 1 No No No Yes DB03085 76.1 1 3 0 3 0 0.0 1 608.0 mg/mL -1 0.9 3.53 -3.6 -1 3 2 57.53 Å² 1 14.35 m³·mol^-1 6.2 Å³ 0 1 Yes No No No DB00727 227.1 0 6 5 12 0 1.1 8 0.204 mg/mL 0.26 -3 -5.6 0 9 0 157.11 Å² 8 37.59 m³·mol^-1 15.68 Å³ 0 1 Yes No No No DB09364 309.3 1 3 10 7 1 2.1 10 3.43 mg/mL 0.83 -2.2 2.99 3.71 0 7 1 100.41 Å² 17 89.12 m³·mol^-1 31.96 Å³ 2 0 No No No No DB00472 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 30.33 Å³ 2 1 Yes Yes Yes No DB01251 527.6 2 5 9 9 4 4.6 7 0.0022 mg/mL 4.14 -5.4 4.32 -4.8 -1 6 2 121.88 Å² 6 139.48 m³·mol^-1 57.26 Å³ 4 1 No No No Yes DB00725 290.4 1 2 5 4 3 2.3 4 0.0052 mg/mL -2.6 -4.8 11.99 -4.1 1 2 1 46.53 Å² 4 91.72 m³·mol^-1 31.18 Å³ 3 1 Yes No No No DB00449 351.4 2 3 10 6 1 2.9 9 0.0582 mg/mL 3.71 -3.8 14 9.33 1 4 2 84.86 Å² 9 94.94 m³·mol^-1 38.65 Å³ 1 1 Yes Yes No No DB01200 654.6 2 4 7 10 7 3.7 5 0.0858 mg/mL 3.89 -3.9 9.69 6.71 0 6 3 118.21 Å² 5 165.51 m³·mol^-1 66.44 Å³ 7 1 No No No No DB06814 331.4 4 3 9 6 3 2.1 6 0.236 mg/mL 1.48 -3.2 9.86 8.98 1 6 4 91.18 Å² 6 88.78 m³·mol^-1 35.44 Å³ 3 1 Yes Yes No Yes DB13178 180.2 6 6 6 6 1 -3.7 0 485.0 mg/mL -3.8 0.43 12.29 -3.6 0 6 6 121.38 Å² 0 35.78 m³·mol^-1 16.14 Å³ 1 1 No No 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 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 DB00804 309.5 0 1 8 3 2 5.5 8 0.00327 mg/mL 4.93 -5 8.96 1 2 0 29.54 Å² 8 91.78 m³·mol^-1 37.39 Å³ 2 1 Yes Yes Yes No DB00445 543.5 6 8 10 12 5 1.2 5 1.18 mg/mL 0.92 -2.7 9.53 8.94 1 12 6 206.07 Å² 5 134.59 m³·mol^-1 53.88 Å³ 5 0 No No No No DB03585 324.4 1 3 6 5 3 4.0 5 0.256 mg/mL 3.83 -3.1 4.87 -6 -1 3 1 60.85 Å² 5 90.74 m³·mol^-1 35.14 Å³ 3 1 Yes Yes No No DB12825 507.7 3 4 8 6 4 4.3 6 0.00494 mg/mL 2.9 -5 14.19 10.08 1 5 3 109.85 Å² 6 138.86 m³·mol^-1 57.34 Å³ 4 1 No No No Yes DB11718 540.0 3 6 11 11 3 2.7 10 0.0112 mg/mL 2.65 -4.7 8.45 3.08 0 7 3 140.13 Å² 9 145.6 m³·mol^-1 54.11 Å³ 3 1 No No No Yes DB09385 1181.7 11 12 30 27 8 -3.3 26 0.039 mg/mL -2.1 -4.5 1.82 8.97 2 16 10 462.95 Å² 26 331.02 m³·mol^-1 134.02 Å³ 8 0 No No No Yes DB06176 540.7 4 5 2 10 2 2.2 2 0.0209 mg/mL 1.08 -4.4 10.67 -0.54 0 5 4 142.7 Å² 2 142.09 m³·mol^-1 54.55 Å³ 2 1 No No No No DB09158 872.9 8 14 15 20 6 4.3 9 0.0121 mg/mL 1.13 -4.9 -4.2 2.38 -4 20 8 359.42 Å² 9 218.67 m³·mol^-1 86.53 Å³ 6 0 No No No Yes DB11942 443.3 2 5 6 8 3 3.0 6 0.00555 mg/mL 3.07 -4.9 12.18 1.34 0 6 2 97.62 Å² 7 120 m³·mol^-1 35.61 Å³ 3 1 Yes Yes No Yes DB00281 234.3 1 1 6 3 1 2.6 5 0.593 mg/mL 2.84 -2.6 13.78 7.75 1 2 1 32.34 Å² 5 73.93 m³·mol^-1 27.77 Å³ 1 1 Yes Yes Yes No DB11387 119.4 0 0 0 0 0 2.2 0 6.95 mg/mL 1.83 -1.2 0 0 0 0 Å² 0 21.37 m³·mol^-1 8.52 Å³ 0 1 Yes No Yes 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 DB09117 132.2 0 0 0 3 1 1.1 0 177.0 mg/mL 0.88 0.13 -4 0 3 0 27.69 Å² 0 32.09 m³·mol^-1 14.15 Å³ 1 1 Yes No Yes No DB06729 314.4 2 3 4 6 3 2.0 4 0.278 mg/mL 1.81 -3 6.82 2.44 -1 4 2 90.01 Å² 3 85.21 m³·mol^-1 31.82 Å³ 3 1 Yes Yes No No DB00940 340.4 0 1 7 4 3 3.8 7 0.000132 mg/mL -0.47 -6.4 18.1 -7.2 1 1 0 35.53 Å² 7 110.42 m³·mol^-1 37.44 Å³ 3 1 Yes No Yes Yes DB01015 253.3 2 3 3 6 2 0.9 3 0.459 mg/mL 0.79 -2.7 6.16 1.97 -1 4 2 98.22 Å² 2 64.5 m³·mol^-1 24.99 Å³ 2 1 Yes Yes No No DB01030 421.4 2 5 5 8 5 2.1 3 0.861 mg/mL -0.36 -2.7 8 9.83 1 6 2 103.2 Å² 3 115.02 m³·mol^-1 44.86 Å³ 5 1 Yes Yes No No DB01283 293.7 2 2 5 3 2 4.0 4 0.00549 mg/mL 4.31 -4.7 4.11 -1.9 -1 3 2 49.33 Å² 4 75.91 m³·mol^-1 28.53 Å³ 2 1 Yes Yes No No DB06709 160.2 0 1 4 3 0 0.6 4 0.0678 mg/mL -3.8 -3.5 -7 1 1 0 26.3 Å² 4 55.76 m³·mol^-1 18.43 Å³ 0 1 Yes No Yes 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 DB00118 398.4 4 7 8 11 3 -3.4 7 1.62 mg/mL -5.3 -2.4 1.7 9.41 1 10 4 185.46 Å² 7 107.07 m³·mol^-1 39.26 Å³ 3 1 Yes No No Yes DB00400 352.8 0 2 3 6 3 2.4 3 0.0504 mg/mL 2.17 -3.8 17.69 -4.3 0 6 0 71.06 Å² 3 87.85 m³·mol^-1 34.25 Å³ 3 1 Yes Yes No No DB01180 634.7 0 2 11 11 6 4.4 10 0.00349 mg/mL 4.07 -5.3 16.29 7.56 1 8 1 117.78 Å² 11 171.16 m³·mol^-1 69.65 Å³ 6 0 No No No Yes DB00593 141.2 1 2 1 3 1 0.2 1 101.0 mg/mL 0.55 -0.15 10.73 -6.6 0 2 1 46.17 Å² 1 35.96 m³·mol^-1 14.45 Å³ 1 1 Yes No No No DB06202 413.6 1 1 7 3 5 6.1 6 0.000398 mg/mL 5.97 -6 10.21 8.98 1 3 1 32.7 Å² 6 126.83 m³·mol^-1 47.58 Å³ 5 1 No No Yes Yes DB11096 275.4 1 1 4 3 2 5.1 4 0.00587 mg/mL 4.98 -4.7 19.39 2.28 0 2 1 52.32 Å² 4 81.97 m³·mol^-1 31.56 Å³ 2 1 Yes Yes No No DB00452 614.6 13 7 16 19 4 -8.9 9 64.7 mg/mL -8.4 -0.98 12.29 9.73 6 19 13 353.11 Å² 9 135.9 m³·mol^-1 59.47 Å³ 4 0 No No No Yes DB13872 335.2 1 2 2 4 3 3.3 1 0.0164 mg/mL 3.39 -4.3 10.68 -2.2 0 3 1 52.9 Å² 1 85.82 m³·mol^-1 32.21 Å³ 3 1 Yes Yes No No DB06813 477.5 5 9 14 12 3 0.5 11 0.0178 mg/mL 0.33 -4.4 3.44 2.86 -2 11 5 207.3 Å² 10 126.82 m³·mol^-1 47.31 Å³ 3 0 No Yes No Yes DB04834 597.9 0 2 9 6 6 7.6 9 4.64e-06 mg/mL 2.32 -8.1 9.65 2 3 0 55.84 Å² 9 183.1 m³·mol^-1 72.25 Å³ 6 1 No No No Yes DB09039 404.5 2 2 13 6 3 3.6 11 0.113 mg/mL 3.21 -3.6 13.51 8.17 1 5 2 71.03 Å² 11 113.76 m³·mol^-1 46.82 Å³ 3 1 Yes Yes No Yes DB00335 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 29.98 Å³ 1 1 Yes Yes No No DB00982 300.4 1 2 6 2 1 5.9 0 0.00477 mg/mL 5.01 -4.8 5 -1 2 1 37.3 Å² 5 97.79 m³·mol^-1 36.15 Å³ 1 1 No Yes Yes No DB06144 440.9 1 1 5 5 5 4.0 5 0.00963 mg/mL 3.77 -4.7 14.36 8.59 1 2 1 40.51 Å² 5 131.77 m³·mol^-1 47.17 Å³ 5 1 Yes No No No DB09333 598.0 1 2 6 4 1 3.2 4 0.00819 mg/mL 3.4 -4.9 1.99 4.16 -1 4 1 52.9 Å² 4 104.91 m³·mol^-1 40.23 Å³ 1 1 No No No No DB09335 558.5 4 6 10 11 5 0.9 7 0.0388 mg/mL -0.83 -4.2 5.41 8.09 0 9 4 157.96 Å² 7 135.64 m³·mol^-1 52.84 Å³ 5 1 No No No Yes DB00819 222.2 2 5 3 7 1 -1.2 2 2.79 mg/mL -1 -1.9 6.93 -3.3 -1 5 2 115.04 Å² 2 47.36 m³·mol^-1 19.16 Å³ 1 1 Yes No No No DB12537 144.2 1 0 0 2 2 1.9 0 1.02 mg/mL 2.12 -2.2 5.55 16.87 0 2 1 24.39 Å² 0 47.81 m³·mol^-1 15.19 Å³ 2 1 Yes No Yes No DB09357 205.3 4 4 10 5 0 -0.9 6 121.0 mg/mL -1.7 -0.23 12.69 -2.4 0 4 4 89.79 Å² 6 51.88 m³·mol^-1 21.87 Å³ 0 1 Yes No No No DB11201 276.4 1 2 5 3 2 5.4 4 0.0275 mg/mL 5.51 -4 9.72 -4.3 0 2 1 46.53 Å² 4 79.25 m³·mol^-1 31.14 Å³ 2 1 No Yes No No DB11587 193.3 1 1 5 2 1 1.9 4 9.44 mg/mL 2.06 -1.3 13.88 9.14 1 2 1 23.47 Å² 4 59.73 m³·mol^-1 22.83 Å³ 1 1 Yes Yes Yes No DB00266 336.3 2 4 4 6 4 1.6 2 0.0662 mg/mL -1.6 -3.7 -12 -3.1 -1 4 2 93.06 Å² 2 89.19 m³·mol^-1 32.32 Å³ 4 1 Yes No No No DB08943 416.1 0 1 6 3 3 5.3 6 0.000825 mg/mL 5.96 -5.7 6.77 1 2 0 27.05 Å² 6 103.07 m³·mol^-1 39.31 Å³ 3 1 No No Yes Yes DB13166 429.6 1 4 10 5 3 4.3 8 0.00311 mg/mL 4.31 -5.1 3.5 -1.3 -1 4 1 74.68 Å² 8 116.82 m³·mol^-1 46.1 Å³ 3 1 Yes Yes No Yes DB00185 199.3 0 0 0 2 3 1.4 0 2.41 mg/mL 1 -1.9 8.59 1 2 0 12.47 Å² 0 55.92 m³·mol^-1 21.89 Å³ 3 1 Yes Yes Yes No DB00792 255.4 0 1 6 3 2 2.8 6 2.84 mg/mL 3.2 -2 8.76 1 3 0 19.37 Å² 6 81.27 m³·mol^-1 29.86 Å³ 2 1 Yes Yes Yes No DB00960 248.3 2 1 7 4 2 1.7 6 0.861 mg/mL 1.69 -2.5 14.09 9.67 1 3 3 57.28 Å² 6 71.46 m³·mol^-1 28.27 Å³ 2 1 Yes Yes No No DB13967 561.7 3 7 12 9 3 3.8 9 0.00268 mg/mL 2.4 -5.4 -2.6 5.33 -1 8 3 135.22 Å² 9 173.8 m³·mol^-1 59.14 Å³ 3 1 No No No Yes DB11090 62.0 0 3 0 4 0 -1.3 0 0.028 -1.4 -6.1 -1 3 0 68.88 Å² 0 9.85 m³·mol^-1 3.24 Å³ 0 1 Yes No No No DB03128 146.2 0 1 4 3 0 0.1 4 0.136 mg/mL -4.2 -3.1 -7 1 1 0 26.3 Å² 4 51.35 m³·mol^-1 16.69 Å³ 0 1 Yes No Yes No DB00600 200.2 1 1 4 2 2 3.0 3 0.0392 mg/mL 3.24 -3.7 9.91 -4.8 0 2 1 29.46 Å² 3 59.11 m³·mol^-1 21.91 Å³ 2 1 Yes Yes Yes No DB00999 297.7 3 4 1 7 2 -0.0 1 2.24 mg/mL -0.58 -2.1 9.09 -2.7 0 5 3 118.36 Å² 1 63.11 m³·mol^-1 25.35 Å³ 2 1 Yes No No No DB06637 94.1 1 1 0 2 1 0.1 0 271.0 mg/mL 0.29 0.46 16.04 12.18 1 2 2 35.88 Å² 0 40.09 m³·mol^-1 9.66 Å³ 1 1 Yes No Yes No DB06827 685.7 15 10 15 23 2 -6.9 9 1.04 mg/mL -11 -2.8 10.5 10.14 3 15 16 390.36 Å² 10 171.46 m³·mol^-1 66.95 Å³ 2 0 No No No No DB01116 365.5 0 1 4 3 5 3.6 4 0.00665 mg/mL 2.32 -4.8 -2 1 1 0 23.55 Å² 4 105.43 m³·mol^-1 40.13 Å³ 5 1 Yes Yes Yes No DB00500 257.3 1 3 5 4 2 2.2 4 0.131 mg/mL 2.73 -3.3 3.96 -7.8 -1 3 1 59.3 Å² 4 72.39 m³·mol^-1 27.67 Å³ 2 1 Yes Yes No No DB09020 361.4 0 3 7 5 3 3.7 7 0.00127 mg/mL 3.61 -5.5 4.08 0 3 0 65.49 Å² 7 100.15 m³·mol^-1 38.48 Å³ 3 1 Yes Yes No Yes DB00852 165.2 2 1 4 2 1 1.0 3 8.26 mg/mL 1.32 -1.3 13.89 9.52 1 2 2 32.26 Å² 3 49.69 m³·mol^-1 18.83 Å³ 1 1 Yes Yes Yes No DB06243 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 15.8 Å³ 0 1 Yes No No No DB00159 302.5 1 2 14 2 0 5.6 13 0.000289 mg/mL 6.23 -6 4.82 -1 2 1 37.3 Å² 13 101.07 m³·mol^-1 35.93 Å³ 0 0 No No No No DB01148 391.5 0 2 6 5 4 4.0 6 0.0154 mg/mL 4.24 -4.4 7.29 1 4 0 55.84 Å² 6 113.51 m³·mol^-1 43.39 Å³ 4 1 Yes Yes No Yes DB00507 307.3 1 5 5 8 2 2.0 4 0.00755 mg/mL 2.12 -4.6 8.3 -4.2 0 5 1 114.11 Å² 5 73.89 m³·mol^-1 27.54 Å³ 2 1 Yes Yes 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 DB00465 255.3 1 3 4 4 3 1.9 3 0.513 mg/mL 2.28 -2.7 3.84 -7.8 -1 3 1 59.3 Å² 3 70.19 m³·mol^-1 26.67 Å³ 3 1 Yes Yes No No DB00210 412.5 1 2 5 3 6 7.7 4 4.01e-06 mg/mL 6.46 -8 3.99 -4.8 -1 3 1 46.53 Å² 4 122.07 m³·mol^-1 47.65 Å³ 6 1 No No No No DB00244 153.1 3 3 3 4 1 0.9 1 12.2 mg/mL -0.29 -1.1 2.02 5.87 -1 4 3 83.55 Å² 1 40 m³·mol^-1 14.26 Å³ 1 1 Yes No No No DB13270 451.5 9 4 10 13 3 -5.8 6 33.9 mg/mL -5.3 -1.1 12.54 9.84 5 13 9 247.94 Å² 6 105.38 m³·mol^-1 46.15 Å³ 3 0 No No No Yes DB00123 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 15.84 Å³ 0 1 Yes No No No 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 DB00444 656.7 3 4 9 13 8 1.8 6 0.0598 mg/mL 2.78 -4 9.33 -3.7 0 12 3 160.83 Å² 6 155.61 m³·mol^-1 64.83 Å³ 8 0 No No No Yes DB00131 347.2 5 8 8 12 3 -3.5 4 3.31 mg/mL -4.8 -2 1.23 4.97 -2 10 5 186.07 Å² 4 74.07 m³·mol^-1 30 Å³ 3 1 Yes No No No DB09297 765.9 3 9 9 14 8 4.6 7 0.00778 mg/mL 2.49 -5 3.8 2.64 -1 10 3 189.65 Å² 6 200.98 m³·mol^-1 78.72 Å³ 8 1 No No No Yes DB13258 427.3 0 3 10 7 2 4.1 9 0.000915 mg/mL 4.17 -5.7 16.68 -3.6 0 4 0 81.91 Å² 10 107.2 m³·mol^-1 41.77 Å³ 2 1 Yes Yes No No DB01401 104.2 1 1 3 2 0 -0.4 2 1.98 2.79 -6.3 -1 3 1 60.36 Å² 5 46.13 m³·mol^-1 12.38 Å³ 3 1 No No No No DB11986 560.6 2 2 8 8 6 5.7 7 0.0089 mg/mL 5.4 -4.8 12.39 7.78 1 6 3 85.52 Å² 7 161.24 m³·mol^-1 60.41 Å³ 6 0 No No No Yes DB14007 393.3 5 10 21 13 0 -8.5 16 4.18 mg/mL -6.3 -2 1.95 8.82 -3 13 5 196.22 Å² 16 86.45 m³·mol^-1 36.41 Å³ 0 0 No No 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 DB00509 776.9 3 3 7 5 2 2.3 5 0.00898 mg/mL 3.73 -4.9 0.27 9.43 0 4 3 92.78 Å² 5 126.79 m³·mol^-1 49.31 Å³ 2 1 No No No No DB01598 299.3 3 4 8 7 2 -0.7 5 0.776 mg/mL -3.9 -2.6 3.63 10.88 0 6 3 116.22 Å² 6 75.84 m³·mol^-1 31.1 Å³ 2 1 Yes No No No DB11068 145.0 2 4 2 4 0 -2.0 0 -1.6 -3.8 -2 5 2 74.6 Å² 0 21.13 m³·mol^-1 6.65 Å³ 0 1 Yes No No No DB00358 378.3 2 2 3 3 3 3.6 4 0.038 mg/mL 4.11 -4 13.79 9.46 1 3 2 45.15 Å² 4 82.58 m³·mol^-1 31.73 Å³ 3 1 Yes Yes No No DB11761 1145.0 6 6 33 18 6 5.1 29 0.00292 mg/mL 5.02 -5.6 9.86 6.84 1 12 6 218 Å² 27 291.93 m³·mol^-1 120.95 Å³ 6 0 No No No Yes DB11205 157.1 4 3 2 7 1 -2.1 1 2.35 mg/mL -2.4 -2 7.95 -3.4 0 4 3 110.52 Å² 1 31.22 m³·mol^-1 12.54 Å³ 1 1 Yes No No No DB01325 289.7 3 3 2 6 2 1.2 2 2.51 mg/mL 1.19 -2.1 9.56 -0.97 0 4 3 101.29 Å² 2 69.34 m³·mol^-1 27.3 Å³ 2 1 Yes Yes No No DB01140 363.4 4 5 7 8 3 -2.5 3 0.399 mg/mL -2.4 -3 3.45 7.43 0 6 4 132.96 Å² 4 90.95 m³·mol^-1 35.86 Å³ 3 1 Yes No No No DB00352 167.2 1 2 0 5 2 1.0 0 0.834 mg/mL -0.35 -2.3 10.53 3.7 0 4 3 79.09 Å² 0 46.89 m³·mol^-1 15.65 Å³ 2 1 Yes No No No DB09135 791.1 7 8 19 11 1 -1.5 11 0.559 mg/mL -1.3 -3.2 11.74 -1.7 0 8 7 179.66 Å² 11 142.88 m³·mol^-1 57.05 Å³ 1 0 No No No No DB08827 693.7 2 2 12 5 6 8.6 12 7.7 10.35 9.02 1 3 2 61.44 Å² 12 181.73 m³·mol^-1 68.08 Å³ 6 0 No No No Yes DB00902 296.4 0 0 2 2 4 4.1 2 0.0147 mg/mL 3.94 -4.3 8.81 1 2 0 6.48 Å² 2 91.64 m³·mol^-1 33.37 Å³ 4 1 Yes Yes Yes No DB00492 563.7 1 5 17 8 3 6.2 15 0.00101 mg/mL 5.62 -5.8 3.87 -4.4 -1 5 1 110.21 Å² 15 149.12 m³·mol^-1 62.27 Å³ 3 0 No No No Yes DB00297 288.4 1 1 6 3 2 4.0 5 0.0977 mg/mL 4.52 -3.5 13.62 8 1 2 1 32.34 Å² 5 90.19 m³·mol^-1 34.2 Å³ 2 1 Yes Yes Yes No DB01254 488.0 3 5 9 9 4 3.5 7 0.0128 mg/mL 3.82 -4.6 8.49 7.22 1 8 3 106.51 Å² 7 133.08 m³·mol^-1 51.58 Å³ 4 1 Yes No No Yes DB01718 284.5 0 0 15 1 0 8.0 15 5.24e-06 mg/mL 2.69 -7.8 1 0 0 0 Å² 15 104.99 m³·mol^-1 41.09 Å³ 0 1 Yes Yes No No DB12267 584.1 2 3 8 9 5 4.6 8 0.022 mg/mL 3.66 -4.4 12.88 8.54 1 9 2 85.86 Å² 8 164.77 m³·mol^-1 64.1 Å³ 5 1 No No No Yes DB14783 255.2 0 4 7 7 1 -0.8 5 5.5 mg/mL -0.22 -1.7 -6.3 0 4 0 89.98 Å² 7 59.35 m³·mol^-1 23.89 Å³ 1 1 Yes Yes No No DB00179 302.4 4 4 9 4 2 4.3 5 0.0136 mg/mL 4.76 -4.4 9.21 -6.3 0 4 4 80.92 Å² 5 86.62 m³·mol^-1 33.63 Å³ 2 1 Yes Yes No No DB00477 318.9 0 0 4 2 3 4.7 4 0.00417 mg/mL 4.54 -4.9 9.2 1 2 0 6.48 Å² 4 93.76 m³·mol^-1 35.1 Å³ 3 1 Yes Yes Yes No DB01227 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 40.53 Å³ 2 1 Yes Yes Yes No DB11363 482.6 0 2 3 6 6 5.2 4 0.0105 mg/mL 4.89 -4.7 12.18 7.59 1 5 1 72.36 Å² 3 155.11 m³·mol^-1 56.56 Å³ 6 1 Yes No No No DB12783 257.2 7 5 10 8 1 -1.2 5 5.15 mg/mL -1.9 -1.7 8.66 7.48 1 7 7 148.07 Å² 5 73.23 m³·mol^-1 24.49 Å³ 1 1 No No No 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 DB09462 92.1 3 3 5 3 0 -1.7 2 1170.0 mg/mL -1.8 1.1 13.61 -3 0 3 3 60.69 Å² 2 20.52 m³·mol^-1 8.93 Å³ 0 1 Yes No No No DB01160 354.5 4 5 16 5 1 2.7 12 0.117 mg/mL 2.61 -3.5 4.36 -1.6 -1 5 4 97.99 Å² 15 100.47 m³·mol^-1 41.08 Å³ 1 1 Yes No No No DB01003 468.4 3 7 11 11 4 -0.5 8 0.0358 mg/mL 1.48 -4.1 1.77 -3.4 -2 11 3 165.89 Å² 8 114.11 m³·mol^-1 44.38 Å³ 4 1 No Yes No Yes DB09137 387.2 3 5 10 7 1 -0.1 7 0.0568 mg/mL -0.42 -3.8 2.81 2.14 -1 6 3 106.94 Å² 7 89.27 m³·mol^-1 35.23 Å³ 1 1 Yes No No No DB00625 315.7 1 1 1 3 3 4.0 3 0.00855 mg/mL 4.46 -4.6 12.52 -1.5 0 2 1 38.33 Å² 3 71.34 m³·mol^-1 26.81 Å³ 3 1 Yes Yes Yes No DB00251 532.5 0 2 8 8 5 4.5 8 0.0116 mg/mL 5.37 -4.7 8.41 1 7 0 64.88 Å² 8 153.19 m³·mol^-1 56.15 Å³ 5 0 No No No Yes DB09460 60.0 0 3 0 3 0 1.4 0 607.0 mg/mL 0.25 0.76 6.05 -1 3 0 63.19 Å² 0 31.17 m³·mol^-1 3.52 Å³ 0 1 Yes No No No DB00246 412.9 1 2 4 5 5 4.0 4 0.00718 mg/mL 4.3 -4.8 13.18 7.09 1 4 1 48.47 Å² 4 116.72 m³·mol^-1 44.96 Å³ 5 1 Yes Yes No No DB01176 266.4 0 0 3 2 3 3.2 3 0.0752 mg/mL 3.55 -3.6 8.51 1 2 0 6.48 Å² 3 84.93 m³·mol^-1 31.53 Å³ 3 1 Yes Yes Yes No DB09353 256.5 0 0 0 0 1 3.5 0 4.76 0 0 0 0 Å² 0 46.05 m³·mol^-1 20.4 Å³ 1 1 Yes No Yes No DB01120 323.4 2 3 5 6 3 2.9 3 0.19 mg/mL 1.73 -3.2 4.07 1.38 -1 4 2 78.51 Å² 2 83.88 m³·mol^-1 33.72 Å³ 3 1 Yes Yes No No DB11622 402.5 1 5 5 5 4 2.5 4 0.00705 mg/mL 3.64 -4.8 4.35 -6.9 -1 5 1 88.51 Å² 4 108.01 m³·mol^-1 44.81 Å³ 4 1 Yes Yes No No DB00753 184.5 0 0 2 1 0 2.9 3 3.56 mg/mL 2.84 -1.7 -4.7 0 1 0 9.23 Å² 3 23.04 m³·mol^-1 9.73 Å³ 0 1 Yes No Yes No DB00713 401.4 2 5 6 8 4 1.8 4 0.0862 mg/mL 1.7 -3.7 3.75 -0.12 -1 5 2 112.74 Å² 4 101.83 m³·mol^-1 39.61 Å³ 4 1 Yes Yes No No DB00772 330.4 0 2 11 6 0 2.1 11 0.165 mg/mL 1.86 -3.3 -6.8 0 2 0 71.06 Å² 11 78.18 m³·mol^-1 31.66 Å³ 0 1 Yes Yes No No DB06119 267.7 1 4 5 7 2 1.5 5 0.936 mg/mL 1.66 -2.5 14.28 -1.7 0 4 1 95.92 Å² 5 76.43 m³·mol^-1 24.35 Å³ 2 1 Yes Yes No No DB11073 304.5 0 0 15 1 1 8.6 15 6.53e-06 mg/mL 3.47 -7.7 1 0 0 3.88 Å² 15 99.14 m³·mol^-1 42.21 Å³ 1 1 Yes Yes No No DB01031 167.2 1 1 3 3 1 1.2 3 0.106 mg/mL 1.54 -3.2 15.37 0 1 1 52.32 Å² 2 44.57 m³·mol^-1 17.73 Å³ 1 1 Yes Yes No No DB00217 177.2 2 0 4 3 1 1.0 5 1.58 mg/mL 1.27 -2 12.41 1 3 2 36.42 Å² 2 54.5 m³·mol^-1 20.43 Å³ 1 1 Yes Yes Yes No DB13838 120.2 3 1 4 3 0 -0.6 1 6.4 mg/mL -0.61 -1.3 13.86 -3 0 1 3 44.29 Å² 1 32.03 m³·mol^-1 12.01 Å³ 0 1 Yes No No No 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 DB00252 252.3 2 2 2 4 3 2.1 2 0.0711 mg/mL 2.15 -3.6 9.47 -9 0 2 2 58.2 Å² 2 70.18 m³·mol^-1 25.48 Å³ 3 1 Yes Yes No No DB01253 325.4 2 2 5 5 4 1.0 3 0.321 mg/mL 1.07 -3 15 7.93 1 3 3 68.36 Å² 3 95.05 m³·mol^-1 36.54 Å³ 4 1 Yes Yes No No DB00231 300.7 1 2 2 4 3 2.6 1 0.0534 mg/mL 2.79 -3.8 10.68 -1.4 0 3 1 52.9 Å² 1 81.01 m³·mol^-1 30.32 Å³ 3 1 Yes Yes No No DB00484 292.1 2 2 2 5 3 0.5 2 0.154 mg/mL 1.37 -3.3 8.32 1 5 2 62.2 Å² 1 68.49 m³·mol^-1 25.74 Å³ 3 1 Yes Yes No No DB14019 688.6 2 5 11 9 4 5.1 10 0.000216 mg/mL 0.8 -6.5 -0.11 6.74 -1 6 1 106.03 Å² 10 175.36 m³·mol^-1 64.07 Å³ 4 1 No 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 DB00130 146.1 2 3 3 5 0 -3.2 4 97.8 mg/mL -4 -0.17 2.15 9.31 0 4 3 106.41 Å² 4 33.11 m³·mol^-1 13.87 Å³ 0 1 Yes No No No DB01139 423.5 2 6 10 9 3 -0.1 7 0.151 mg/mL -2.1 -3.4 3.35 4.99 -1 6 2 125.9 Å² 8 102.43 m³·mol^-1 40.63 Å³ 3 1 Yes No No Yes DB00963 334.2 2 3 5 4 2 3.2 4 0.0126 mg/mL 3.66 -4.4 3.81 1.59 -1 4 2 80.39 Å² 4 80.26 m³·mol^-1 29.93 Å³ 2 1 Yes Yes No No DB06718 328.5 1 2 1 3 5 4.4 0 0.00173 mg/mL 3.81 -5.3 16.23 2.86 0 2 2 48.91 Å² 0 96.8 m³·mol^-1 39.22 Å³ 5 1 Yes Yes No No DB00878 505.4 6 0 13 10 2 2.7 17 0.0261 mg/mL 4.51 -4.3 10.52 4 10 10 167.58 Å² 9 181.71 m³·mol^-1 54.6 Å³ 2 0 No No No No DB01161 270.8 1 1 7 4 1 2.4 7 1.3 mg/mL 2.48 -2.3 8.96 1 3 1 55.56 Å² 7 75.1 m³·mol^-1 28.74 Å³ 1 1 Yes Yes No No DB04843 340.4 1 2 6 4 3 3.2 5 0.000627 mg/mL -0.97 -5.8 11.05 -4.5 1 2 1 46.53 Å² 5 109.4 m³·mol^-1 37.76 Å³ 3 1 Yes No No No DB13911 783.7 1 4 2 5 4 10.6 1 7.49e-05 mg/mL 8.16 -7 2.52 1.84 -2 5 0 89.49 Å² 1 174.48 m³·mol^-1 54.71 Å³ 4 0 No No No No DB01353 212.2 2 3 4 5 1 1.5 4 1.27 mg/mL 1.61 -2.2 8.48 0 3 2 75.27 Å² 4 53.45 m³·mol^-1 21.62 Å³ 1 1 Yes Yes No No DB06410 412.6 2 2 7 2 3 6.3 4 0.00168 mg/mL 5.75 -5.4 14.39 -2.8 0 2 2 40.46 Å² 5 130.36 m³·mol^-1 51.58 Å³ 3 1 No No No No DB06603 349.4 3 2 9 5 3 2.9 6 0.00198 mg/mL 2.48 -5.2 9.31 9.95 1 3 4 77.15 Å² 7 105.5 m³·mol^-1 38.94 Å³ 3 1 Yes Yes No Yes DB00397 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 16.89 Å³ 1 1 Yes No No No DB00531 261.1 1 1 5 4 1 0.7 5 15.1 mg/mL 0.097 -1.2 12.78 -0.57 0 2 1 41.57 Å² 5 58.48 m³·mol^-1 23.72 Å³ 1 1 Yes Yes No No DB13269 177.0 1 1 2 1 1 2.2 1 1.38 mg/mL 2.41 -2.1 14.68 -2.9 0 1 1 20.23 Å² 1 42.48 m³·mol^-1 16.26 Å³ 1 1 Yes No Yes No DB00393 418.4 1 4 9 9 2 3.0 7 0.012 mg/mL 2.54 -4.5 5.41 0 6 1 119.68 Å² 10 112.38 m³·mol^-1 43.17 Å³ 2 1 Yes Yes No No DB00674 287.4 1 1 2 4 4 1.8 1 1.16 14.81 8.58 1 4 1 41.93 Å² 1 82.3 m³·mol^-1 31.5 Å³ 4 1 Yes Yes No No DB11190 554.7 8 8 27 12 0 -2.1 19 0.117 mg/mL -3.4 -3.7 12.38 -2.8 0 8 8 197.32 Å² 19 139.83 m³·mol^-1 59.42 Å³ 0 0 No No No No DB00746 560.7 6 8 31 14 0 -2.1 23 0.099 mg/mL -3.4 -3.8 7.92 10.23 1 9 6 205.84 Å² 23 144.95 m³·mol^-1 62.42 Å³ 0 0 No No No No DB00136 416.6 3 3 9 3 3 5.0 5 0.00667 mg/mL 4.35 -4.8 14.39 -1.3 0 3 3 60.69 Å² 6 126.53 m³·mol^-1 51.02 Å³ 3 1 Yes No No Yes DB00927 337.4 4 3 7 9 1 -1.7 8 0.271 mg/mL -2 -3.1 9.29 8.38 1 8 4 175.83 Å² 6 80.46 m³·mol^-1 31.66 Å³ 1 1 Yes No No No DB00412 357.4 1 3 7 6 3 3.1 7 0.038 mg/mL 2.45 -4 6.84 6.23 -1 5 1 71.53 Å² 7 97.79 m³·mol^-1 37.8 Å³ 3 1 Yes Yes No Yes DB00302 157.2 2 2 3 3 1 -2.0 2 18.2 mg/mL -1.6 -0.94 4.56 10.22 0 3 2 63.32 Å² 2 41.9 m³·mol^-1 17.28 Å³ 1 1 Yes No No No DB12245 359.7 0 1 3 3 3 5.7 3 0.000508 mg/mL 5.88 -5.8 10.46 4.54 0 1 1 37.91 Å² 3 87.86 m³·mol^-1 34.02 Å³ 3 1 No No Yes No DB00552 268.3 4 4 5 8 3 -2.2 2 10.7 mg/mL -2 -1.4 13.06 8.33 1 7 4 112.13 Å² 2 64.98 m³·mol^-1 26.34 Å³ 3 1 Yes No No No DB14485 175.1 4 5 6 6 1 -1.2 2 43.4 mg/mL -1.9 -0.98 4.36 -3 -1 5 3 110.05 Å² 4 47.58 m³·mol^-1 14.58 Å³ 2 1 Yes No No No DB11952 416.9 1 4 4 7 5 5.4 4 0.0195 mg/mL 3.67 -4.3 9.86 3.99 0 5 2 86.8 Å² 4 118.53 m³·mol^-1 42.2 Å³ 5 1 Yes Yes No No DB00798 477.6 8 3 10 12 3 -4.1 7 12.6 mg/mL -3.1 -1.6 12.55 10.18 5 12 8 199.73 Å² 7 118.02 m³·mol^-1 51.92 Å³ 3 0 No No No Yes DB06590 684.7 4 10 13 16 5 2.5 9 0.0245 mg/mL -3.7 -4.5 1.8 0.39 -1 13 4 223.24 Å² 11 171.63 m³·mol^-1 63.9 Å³ 5 0 No No No Yes DB04575 364.5 1 1 4 2 5 5.4 3 0.00157 mg/mL 5.4 -5.4 17.59 -1.7 0 2 1 29.46 Å² 2 108.27 m³·mol^-1 44.02 Å³ 5 1 No Yes Yes No DB01091 317.5 0 0 5 1 3 6.1 5 7.56e-05 mg/mL 6.17 -6.6 9.23 1 1 0 3.24 Å² 5 104.33 m³·mol^-1 38.41 Å³ 3 1 No No Yes No DB03796 256.4 1 2 15 2 0 7.1 14 0.000407 mg/mL 6.26 -5.8 4.95 -1 2 1 37.3 Å² 14 77.08 m³·mol^-1 34.36 Å³ 0 0 No No No No DB11100 158.1 4 3 2 7 1 -2.1 1 4.73 mg/mL -2.4 -1.5 7.95 -3.4 0 3 4 113.32 Å² 1 32.02 m³·mol^-1 12.89 Å³ 1 1 Yes No No No DB01348 466.6 2 4 12 7 3 0.9 10 0.0293 mg/mL 1.6 -4.2 3.62 5.2 -1 5 2 95.94 Å² 10 121.94 m³·mol^-1 48.74 Å³ 3 1 Yes Yes No Yes DB11275 577.7 2 4 7 10 7 3.0 5 0.276 mg/mL 3.5 -3.3 9.71 8.39 1 6 3 118.21 Å² 5 157.26 m³·mol^-1 63.58 Å³ 7 1 No No No No DB06756 117.1 0 2 1 3 0 0.7 2 1.86 mg/mL -4.5 -2 2.26 0 2 0 40.13 Å² 2 52.82 m³·mol^-1 12.11 Å³ 0 1 Yes No No No DB00818 178.3 1 1 3 1 1 3.8 2 0.158 mg/mL 4.16 -3 10.98 -5 0 1 1 20.23 Å² 2 56.42 m³·mol^-1 21.61 Å³ 1 1 Yes Yes Yes No DB01419 588.5 1 2 8 6 5 7.5 10 0.00284 mg/mL 8.39 -5.3 16.69 7.04 0 5 1 57.7 Å² 10 147.01 m³·mol^-1 55.48 Å³ 5 0 No No No Yes DB06771 393.8 2 3 4 6 4 1.8 3 0.143 mg/mL 0.54 -3.4 5.64 9.67 0 6 2 86.87 Å² 3 101.75 m³·mol^-1 39 Å³ 4 1 Yes Yes No No DB00326 225.2 6 8 11 8 0 -3.1 6 39.8 mg/mL -4 -1.1 3.38 -3 -1 8 6 161.51 Å² 12 55.07 m³·mol^-1 19.34 Å³ 0 0 No No No No DB01418 353.3 1 5 5 7 3 2.0 4 0.0106 mg/mL 2.68 -4.5 5.79 -6.8 -1 5 1 109.42 Å² 5 94.18 m³·mol^-1 34.35 Å³ 3 1 Yes Yes No No DB00401 388.4 1 4 7 8 2 3.7 5 0.00577 mg/mL 3.06 -4.8 5.32 0 5 1 110.45 Å² 8 105.91 m³·mol^-1 39.72 Å³ 2 1 Yes Yes No No DB11636 328.4 1 3 2 3 4 2.0 1 0.0122 mg/mL 2.98 -4.4 12.7 -3.8 0 3 1 54.37 Å² 1 95.03 m³·mol^-1 37.69 Å³ 4 1 Yes Yes No No DB00812 308.4 0 2 5 4 3 4.4 5 0.144 mg/mL 4.14 -3.3 5.13 -1 2 0 40.62 Å² 5 88.76 m³·mol^-1 34.15 Å³ 3 1 Yes Yes No No DB00620 394.4 4 6 6 6 4 1.1 2 0.847 mg/mL 0.24 -2.7 11.75 -3.3 0 6 4 115.06 Å² 2 99.38 m³·mol^-1 39.79 Å³ 4 1 Yes Yes No No DB00604 465.9 2 1 10 7 3 3.4 9 0.012 mg/mL 2.49 -4.6 14.58 8.24 1 6 2 86.05 Å² 9 122.93 m³·mol^-1 49.11 Å³ 3 1 Yes Yes No Yes DB09332 330.1 4 6 8 8 2 0.2 4 8.03 mg/mL 1.56 -1.7 1.47 -4 6 0 144.84 Å² 4 68.77 m³·mol^-1 26.13 Å³ 2 1 Yes Yes No No DB01035 235.3 2 1 7 4 1 1.2 6 3.02 mg/mL 0.95 -1.9 15.75 9.04 1 3 2 58.36 Å² 6 72.25 m³·mol^-1 27.69 Å³ 1 1 Yes Yes No No DB11283 677.9 1 4 37 9 0 11.3 36 4.03e-05 mg/mL 6.34 -7.3 1.86 -6.7 0 4 0 111.19 Å² 36 197.46 m³·mol^-1 81.72 Å³ 0 0 No No No 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 DB00885 228.2 0 5 1 7 3 2.1 1 0.462 mg/mL 1.46 -2.7 5.8 -1.4 -1 5 1 87.13 Å² 1 63.35 m³·mol^-1 21.96 Å³ 3 1 Yes Yes No No DB14914 263.3 0 2 1 3 4 3.3 1 0.0111 mg/mL 2.84 -4.4 13.03 8.13 1 2 1 41.57 Å² 1 75.53 m³·mol^-1 27.23 Å³ 4 1 Yes Yes No No DB11590 381.8 0 2 3 2 1 4.0 3 6.17 mg/mL 2.35 -1.8 3.62 -1 2 0 40.13 Å² 4 59.82 m³·mol^-1 20.6 Å³ 1 1 Yes Yes No No DB11239 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 DB00757 324.4 0 2 3 5 5 2.7 3 0.261 mg/mL 2.33 -3.1 12.18 5.68 0 3 1 62.4 Å² 3 89.34 m³·mol^-1 35.02 Å³ 5 1 Yes Yes No No DB04908 390.4 0 1 4 5 4 4.6 5 0.178 mg/mL 3.83 -3.3 12.91 7.03 1 3 1 38.82 Å² 5 103.65 m³·mol^-1 38.69 Å³ 4 1 Yes Yes Yes No DB11613 883.0 2 6 17 16 9 6.1 13 0.00585 mg/mL 5.11 -5.2 11.14 5.97 0 8 4 193.1 Å² 13 240.57 m³·mol^-1 97.05 Å³ 9 0 No No No Yes DB04574 350.4 1 4 3 5 4 2.9 2 0.0059 mg/mL 3.83 -4.8 -1.7 -7.5 -1 4 1 80.67 Å² 2 89.07 m³·mol^-1 36.61 Å³ 4 1 Yes Yes No No DB00862 488.6 0 5 8 10 4 3.9 8 0.325 mg/mL 1.33 -3.2 8.01 6.21 0 8 1 109.13 Å² 7 142.71 m³·mol^-1 53.22 Å³ 4 1 Yes No No Yes DB00633 200.3 0 1 2 2 2 3.0 2 0.174 mg/mL 3.39 -3.1 14.09 6.54 0 1 1 28.68 Å² 2 62.98 m³·mol^-1 23.32 Å³ 2 1 Yes Yes Yes No DB00365 359.4 2 3 4 6 4 1.4 3 0.632 mg/mL 0.12 -2.8 5.88 8.77 0 6 2 72.88 Å² 3 97.4 m³·mol^-1 37.69 Å³ 4 1 Yes Yes No No DB09134 807.1 8 9 21 12 1 -2.1 12 1.04 mg/mL -2.1 -2.9 11.72 -2.6 0 9 8 199.89 Å² 12 144.58 m³·mol^-1 58.31 Å³ 1 0 No No No No DB01213 82.1 0 1 0 2 1 0.5 0 559.0 mg/mL 0.79 0.83 15.82 2.13 0 1 1 28.68 Å² 0 24.79 m³·mol^-1 8.58 Å³ 1 1 Yes No Yes No DB00368 169.2 4 3 5 4 1 -0.5 2 12.5 mg/mL -0.68 -1.1 9.5 8.85 1 4 4 86.71 Å² 2 44.46 m³·mol^-1 16.96 Å³ 1 1 Yes No No No DB00553 216.2 0 1 1 4 3 0.5 1 0.164 mg/mL 1.78 -3.1 -2.9 0 2 0 48.67 Å² 1 56.85 m³·mol^-1 20.98 Å³ 3 1 Yes Yes No No DB06150 310.3 2 4 5 8 2 0.9 5 0.278 mg/mL 1.26 -3 6.91 1.95 -1 7 2 116.43 Å² 4 77.75 m³·mol^-1 29.6 Å³ 2 1 Yes Yes No No DB13222 238.1 1 2 1 2 2 2.8 0 0.299 mg/mL 3.11 -2.9 7.84 4.46 0 2 1 33.12 Å² 0 54.62 m³·mol^-1 20.4 Å³ 2 1 Yes Yes Yes No DB13306 228.1 1 2 1 2 2 3.4 0 0.0538 mg/mL 3.17 -3.6 6.99 4 -1 2 1 33.12 Å² 0 56.16 m³·mol^-1 21.62 Å³ 2 1 Yes Yes Yes No DB00805 298.4 1 2 5 5 3 1.8 5 0.0701 mg/mL 2.19 -3.6 19.25 6.28 0 5 1 50.28 Å² 5 91.17 m³·mol^-1 33.82 Å³ 3 1 Yes Yes No No DB00428 265.2 5 6 8 10 1 -2.3 3 33.5 mg/mL -2.7 -0.9 11.43 -3 0 7 5 151.92 Å² 3 55.96 m³·mol^-1 23.74 Å³ 1 1 Yes No No No DB06725 371.8 2 5 4 7 3 2.1 1 0.0437 mg/mL 0.64 -3.9 1.82 4.22 -1 5 2 99.6 Å² 2 87.9 m³·mol^-1 33.3 Å³ 3 1 Yes Yes No No DB01122 537.6 2 2 17 6 2 5.0 14 9.42e-07 mg/mL -3.6 -8.8 10.78 -3.6 2 2 2 58.2 Å² 15 173.57 m³·mol^-1 59.98 Å³ 2 0 No No No No DB00128 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 11.28 Å³ 0 1 Yes No No No DB00744 236.3 2 2 4 4 2 1.6 2 0.0539 mg/mL 2.01 -3.6 8.84 -5.5 0 2 2 66.56 Å² 2 61.96 m³·mol^-1 24.14 Å³ 2 1 Yes Yes No No DB04845 506.7 3 5 4 7 3 3.6 2 0.00352 mg/mL 3.39 -5.2 13.85 2.73 0 6 3 112.05 Å² 2 136.71 m³·mol^-1 56.86 Å³ 3 1 No No No No DB00307 348.5 1 2 4 2 3 7.6 3 0.000149 mg/mL 6.94 -6.4 4.07 -1 2 1 37.3 Å² 3 117.12 m³·mol^-1 40.89 Å³ 3 1 No No Yes No DB00898 46.1 1 1 1 1 0 -0.0 0 579.0 mg/mL -0.16 1.1 16.47 -2.2 0 1 1 20.23 Å² 0 13.01 m³·mol^-1 5.3 Å³ 0 1 Yes No Yes No DB12010 580.5 4 7 12 15 4 1.6 10 0.052 mg/mL 1.46 -4 1.46 2.71 -2 13 4 186.72 Å² 10 137.1 m³·mol^-1 54.48 Å³ 4 0 No No No Yes DB08864 366.4 2 4 5 6 3 4.5 7 0.0116 mg/mL 5.47 -4.5 11.43 4.44 0 6 2 97.42 Å² 5 111.74 m³·mol^-1 40.63 Å³ 3 1 No Yes No No DB04918 534.6 5 8 9 14 5 -2.4 3 0.159 mg/mL -4.7 -3.5 2.89 10.4 -1 11 5 203.44 Å² 6 131.04 m³·mol^-1 51.22 Å³ 5 0 No No No Yes DB04838 276.4 1 2 5 3 2 4.2 4 0.0997 mg/mL 3.72 -3.4 11.99 -4.1 0 2 1 46.53 Å² 4 78.06 m³·mol^-1 30.95 Å³ 2 1 Yes Yes No No DB00582 349.3 1 5 6 6 3 1.5 5 0.0978 mg/mL 1.82 -3.6 12.71 2.27 0 5 1 76.72 Å² 5 95.28 m³·mol^-1 30.54 Å³ 3 1 Yes Yes No No DB01095 411.5 3 4 11 5 3 3.4 8 0.00441 mg/mL 3.83 -5 4.56 -2.8 -1 4 3 82.69 Å² 8 114.86 m³·mol^-1 44.31 Å³ 3 1 Yes Yes No Yes DB15566 402.5 2 5 6 6 4 1.8 4 0.0417 mg/mL 1.71 -4 12.61 -2.9 0 5 2 100.9 Å² 4 107.64 m³·mol^-1 42.93 Å³ 4 1 Yes Yes No No DB00158 441.4 5 9 12 13 3 0.4 9 0.0761 mg/mL -0.68 -3.8 3.37 2.09 -2 12 6 208.99 Å² 9 111.01 m³·mol^-1 42.06 Å³ 3 0 No No No Yes DB00814 351.4 2 5 4 7 3 1.9 1 0.154 mg/mL 1.6 -3.4 4.47 0.47 -1 5 2 99.6 Å² 2 88.62 m³·mol^-1 34.25 Å³ 3 1 Yes Yes No No DB00714 267.3 2 2 2 3 4 2.7 0 0.51 mg/mL 2.87 -2.7 6.58 13.25 0 3 2 43.7 Å² 0 79.99 m³·mol^-1 29.7 Å³ 4 1 Yes Yes No No DB00948 539.6 3 8 10 13 4 0.4 6 0.471 mg/mL -0.84 -3.1 3.49 -5.9 -1 8 3 173.5 Å² 5 124.88 m³·mol^-1 51.5 Å³ 4 1 No No No No DB01154 254.3 2 2 5 4 1 2.8 5 0.0506 mg/mL 2.92 -3.7 7.2 -3 0 2 2 58.2 Å² 5 70.64 m³·mol^-1 26.75 Å³ 1 1 Yes Yes No No DB00629 231.1 2 0 2 4 1 1.7 3 0.0889 mg/mL 1.71 -3.4 6.82 0 4 2 76.76 Å² 2 58.15 m³·mol^-1 21.58 Å³ 1 1 Yes Yes No No 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 DB00264 267.4 2 1 10 4 1 1.7 9 0.402 mg/mL 1.76 -2.8 14.09 9.67 1 4 2 50.72 Å² 9 76.7 m³·mol^-1 31.9 Å³ 1 1 Yes Yes No No DB12941 398.8 2 5 8 8 3 1.7 7 0.0727 mg/mL 2.45 -3.7 9.81 2.37 0 5 3 119.62 Å² 6 117.16 m³·mol^-1 41.86 Å³ 3 1 Yes Yes No Yes DB14754 194.2 2 1 5 4 1 0.6 5 1.95 mg/mL 0.86 -2 15.68 9.08 1 2 2 78.34 Å² 5 53.08 m³·mol^-1 20.64 Å³ 1 1 Yes Yes No No DB01201 877.0 6 8 11 16 6 6.7 6 0.0213 mg/mL 3.56 -4.6 7.01 7.98 1 14 6 220.15 Å² 6 242 m³·mol^-1 93.14 Å³ 6 0 No No No Yes DB00067 1084.2 14 12 23 27 4 -4.8 20 0.124 mg/mL -7.2 -3.9 7.65 11.5 2 16 14 463.93 Å² 38 272.59 m³·mol^-1 108.29 Å³ 8 0 No No No Yes DB06401 470.6 2 2 9 5 5 6.1 7 0.000564 mg/mL 6.01 -5.9 9.63 9.09 1 4 2 57.86 Å² 7 141.9 m³·mol^-1 54.06 Å³ 5 1 No No No Yes DB01601 628.8 4 4 18 9 4 5.9 15 0.00192 mg/mL 4.69 -5.5 13.39 -1.5 0 5 4 120 Å² 15 179.36 m³·mol^-1 68.78 Å³ 4 0 No No No Yes DB04817 311.4 1 4 5 7 2 2.6 4 2.53 mg/mL -0.82 -2.1 -1.4 -0.54 -1 6 1 81.16 Å² 4 80.04 m³·mol^-1 31.41 Å³ 2 1 Yes No No No DB09342 294.4 1 1 10 5 1 2.7 10 1.79 mg/mL 2.6 -2.2 8.96 1 4 1 64.79 Å² 10 86.04 m³·mol^-1 34.2 Å³ 1 1 Yes Yes No No DB00782 368.5 0 1 7 4 3 4.6 7 7.22e-05 mg/mL 0.36 -6.8 18.1 -7.2 1 1 0 35.53 Å² 7 119.25 m³·mol^-1 40.87 Å³ 3 1 Yes Yes Yes Yes DB01172 484.5 11 7 13 15 3 -6.9 6 92.3 mg/mL -7.1 -0.72 12.11 9.75 4 15 11 282.61 Å² 6 106.13 m³·mol^-1 47.57 Å³ 3 0 No No No Yes DB13167 226.7 1 2 6 3 1 2.6 5 0.288 mg/mL 2.79 -2.9 3.71 -4.9 -1 3 1 46.53 Å² 5 57.8 m³·mol^-1 22.28 Å³ 1 1 Yes Yes No No DB00367 312.4 1 2 3 2 4 3.0 2 0.00583 mg/mL 3.66 -4.7 17.91 -1.5 0 2 1 37.3 Å² 1 92.03 m³·mol^-1 36.73 Å³ 4 1 Yes Yes Yes No DB04855 556.8 1 3 18 7 3 7.2 18 0.00201 mg/mL 5.28 -5.4 9.08 9.79 1 5 1 88.85 Å² 17 158.13 m³·mol^-1 66.05 Å³ 3 0 No No No Yes DB01220 785.9 5 8 7 14 6 6.8 3 0.00738 mg/mL 4.37 -5 3.66 11.87 -1 11 5 198.38 Å² 3 216.69 m³·mol^-1 82.26 Å³ 6 0 No No No No DB01245 258.5 0 0 11 2 0 3.9 11 7.04e-06 mg/mL -4.9 -7.7 2 0 0 0 Å² 11 106.95 m³·mol^-1 35.94 Å³ 0 1 Yes No No No DB01236 200.1 0 0 2 1 0 2.8 4 1.48 mg/mL 2.27 -2.1 15.07 -4.5 0 1 0 9.23 Å² 4 23.3 m³·mol^-1 9.83 Å³ 0 1 Yes No Yes No DB00914 205.3 3 0 4 5 1 0.1 6 0.232 mg/mL 0.83 -3 19.18 11.97 2 5 5 97.78 Å² 3 80.72 m³·mol^-1 22.14 Å³ 1 1 Yes Yes No No DB13282 304.5 0 0 13 1 1 7.3 13 4.79e-06 mg/mL 2.63 -7.8 18.11 1 0 0 0 Å² 13 111.2 m³·mol^-1 41.07 Å³ 1 1 Yes Yes No No DB04570 520.5 4 10 13 15 4 -0.4 8 0.751 mg/mL 0.17 -2.8 2.81 -1.7 -2 12 4 206.3 Å² 9 133.7 m³·mol^-1 47.27 Å³ 4 0 No No No Yes DB01039 360.8 0 2 7 4 2 5.1 7 0.000707 mg/mL 5.28 -5.7 -4.9 0 3 0 52.6 Å² 7 97.13 m³·mol^-1 38.15 Å³ 2 1 No Yes No No DB01346 324.4 1 2 5 4 4 2.8 4 2.51 13.89 9.05 1 4 1 45.59 Å² 6 94.69 m³·mol^-1 35.97 Å³ 6 1 No No No Yes DB01241 250.3 1 2 7 3 1 3.7 6 0.0278 mg/mL 4.39 -4 4.42 -4.8 -1 3 1 46.53 Å² 6 71.82 m³·mol^-1 28.9 Å³ 1 1 Yes Yes No No DB09212 246.3 1 3 5 3 2 2.4 4 0.0663 mg/mL 3.35 -3.6 4.19 -7.4 -1 3 1 54.37 Å² 4 68.8 m³·mol^-1 27.08 Å³ 2 1 Yes Yes No No DB00229 525.6 3 8 12 13 4 -3.0 9 1.29 mg/mL -3.1 -2.6 2.79 8.36 0 10 3 172.46 Å² 10 142.34 m³·mol^-1 49.87 Å³ 4 1 No No No Yes DB09091 378.5 2 4 5 4 4 2.0 2 0.0428 mg/mL 2.32 -4 9.57 -2.8 0 4 3 74.6 Å² 2 103.53 m³·mol^-1 41.96 Å³ 4 1 Yes Yes No No DB00647 339.5 0 1 9 3 2 4.7 9 0.00419 mg/mL 4.9 -4.9 9.52 1 2 0 29.54 Å² 9 102.88 m³·mol^-1 38.86 Å³ 2 1 Yes Yes Yes No DB11768 314.2 1 0 5 3 1 4.8 5 0.00172 mg/mL 3.91 -5.3 9.85 0 0 1 30.49 Å² 5 76.59 m³·mol^-1 29.09 Å³ 1 1 Yes Yes Yes No DB00867 287.4 4 3 9 4 2 2.3 6 0.179 mg/mL 1.82 -3.2 9.15 9.81 1 4 4 72.72 Å² 6 83.02 m³·mol^-1 31.56 Å³ 2 1 Yes Yes No No DB00671 453.4 4 7 11 12 3 0.4 5 0.104 mg/mL -1.2 -3.6 3.45 2.92 -2 10 4 184.51 Å² 8 104.91 m³·mol^-1 41.62 Å³ 3 1 Yes No No Yes DB01351 226.3 2 3 4 5 1 1.8 4 0.897 mg/mL 1.89 -2.4 8.48 0 3 2 75.27 Å² 4 58 m³·mol^-1 23.45 Å³ 1 1 Yes Yes No No DB00662 388.5 1 1 11 7 2 2.6 10 0.0398 mg/mL 2.16 -4 14.36 8.77 1 6 1 69.26 Å² 10 108.52 m³·mol^-1 43.19 Å³ 2 1 Yes Yes No No DB00120 165.2 2 2 4 3 1 -1.4 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 17.03 Å³ 1 1 Yes No No No DB01609 373.4 3 6 7 7 4 3.8 4 0.0343 mg/mL 4.74 -4 4.55 0.19 -1 6 3 108.47 Å² 4 125.32 m³·mol^-1 38.52 Å³ 4 1 Yes Yes No No DB00396 314.5 0 2 1 2 4 4.0 1 0.00546 mg/mL 4.15 -4.8 18.47 -4.8 0 2 0 34.14 Å² 1 92.71 m³·mol^-1 37.26 Å³ 4 1 Yes Yes Yes No DB00890 266.3 2 2 5 2 2 5.3 2 0.0123 mg/mL 4.83 -4.3 9.1 -6 0 2 2 40.46 Å² 3 84.36 m³·mol^-1 30.27 Å³ 2 1 Yes Yes No No DB03793 122.1 1 2 2 2 1 1.4 1 7.08 mg/mL 1.63 -1.2 4.08 -1 2 1 37.3 Å² 1 33.31 m³·mol^-1 11.97 Å³ 1 1 Yes No Yes No DB11155 315.6 2 1 4 3 2 4.3 2 0.0029 mg/mL 4.93 -5 11.42 -4.6 0 1 2 41.13 Å² 2 80.47 m³·mol^-1 28.19 Å³ 2 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 DB00617 157.2 0 2 1 4 1 0.8 1 135.0 mg/mL 1.03 -0.07 0 2 0 46.61 Å² 1 37.72 m³·mol^-1 15.39 Å³ 1 1 Yes No No No DB00418 238.3 2 3 5 5 1 2.2 5 1.21 mg/mL 2.03 -2.3 8.48 0 3 2 75.27 Å² 5 62.65 m³·mol^-1 24.33 Å³ 1 1 Yes Yes No No DB00817 294.3 1 4 4 5 3 3.7 3 0.102 mg/mL 1.9 -3.5 6.18 4.9 -1 5 1 70.5 Å² 3 83.06 m³·mol^-1 30.8 Å³ 3 1 Yes Yes No No DB01256 517.8 1 3 7 5 5 6.0 6 0.000394 mg/mL 4.37 -6.1 14.43 9.69 1 4 1 66.84 Å² 6 145.45 m³·mol^-1 59.82 Å³ 5 1 No No No Yes DB03166 60.1 1 2 1 2 0 -0.2 0 323.0 mg/mL -0.22 0.73 4.54 -1 2 1 37.3 Å² 0 12.64 m³·mol^-1 5.34 Å³ 0 1 Yes No Yes No DB11689 457.7 3 3 8 7 3 3.5 6 0.021 mg/mL 4.27 -4.3 10.26 5.07 0 5 3 88.41 Å² 6 102.61 m³·mol^-1 40.61 Å³ 3 1 Yes Yes No Yes DB00664 280.3 2 4 4 7 2 0.2 4 0.406 mg/mL 0.23 -2.8 5.91 1.98 -1 6 2 107.2 Å² 3 70.37 m³·mol^-1 27.12 Å³ 2 1 Yes Yes No No DB09164 350.4 3 5 12 7 1 0.3 9 0.0463 mg/mL 1.01 -3.9 3.11 2.41 -1 6 3 106.94 Å² 9 94.9 m³·mol^-1 37.21 Å³ 1 1 Yes Yes No No DB06789 428.6 0 3 7 4 4 5.3 7 0.000866 mg/mL 5.88 -5.7 17.75 -4.8 0 3 0 60.44 Å² 7 121.69 m³·mol^-1 50.28 Å³ 4 1 No No No Yes DB00935 260.4 2 1 4 3 2 2.8 3 0.0515 mg/mL 3.03 -3.7 10.91 10.15 1 3 2 44.62 Å² 3 79.8 m³·mol^-1 30.64 Å³ 2 1 Yes Yes No No DB09449 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 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 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 DB01042 305.2 2 2 9 4 1 -0.1 8 0.358 mg/mL 0.25 -2.9 1.29 9.51 0 4 2 66.56 Å² 8 78.23 m³·mol^-1 31.38 Å³ 1 1 Yes Yes No No DB11348 95.0 3 4 3 4 0 -2.0 0 48.8 mg/mL -1 -0.8 1.8 -2 4 0 86.25 Å² 0 11.29 m³·mol^-1 4.93 Å³ 0 1 Yes No No No DB00774 331.3 3 4 1 7 2 0.1 2 0.858 mg/mL -0.3 -2.6 9.07 -2.7 0 5 3 118.36 Å² 2 64.28 m³·mol^-1 25.68 Å³ 2 1 Yes Yes No No DB11117 184.3 1 2 10 2 0 3.8 9 0.0189 mg/mL 3.73 -4 5.02 -1 2 1 37.3 Å² 9 54.12 m³·mol^-1 22.78 Å³ 0 1 Yes Yes Yes No DB11262 658.9 2 6 12 8 6 12.7 10 0.000458 mg/mL 11.84 -6.2 7.56 -0.54 0 6 2 101.88 Å² 10 220.17 m³·mol^-1 75.8 Å³ 6 0 No No No Yes DB12952 372.5 2 5 4 5 4 1.8 2 0.0587 mg/mL 1.95 -3.8 12.58 -3.3 0 5 2 91.67 Å² 2 102.12 m³·mol^-1 40.27 Å³ 4 1 Yes Yes No No DB05676 460.5 1 5 9 9 3 1.8 8 0.0341 mg/mL 1.31 -4.1 12.98 -4.2 0 7 1 119.08 Å² 8 119.1 m³·mol^-1 46.71 Å³ 3 1 Yes Yes No Yes DB00395 260.3 2 2 10 6 0 2.1 9 0.792 mg/mL 1.92 -2.5 15.06 0 2 2 90.65 Å² 9 67.1 m³·mol^-1 28.77 Å³ 0 1 Yes Yes No No DB09389 312.4 1 2 3 2 4 3.0 2 0.00583 mg/mL 3.66 -4.7 17.91 -1.5 0 2 1 37.3 Å² 1 92.03 m³·mol^-1 36.83 Å³ 4 1 Yes Yes Yes No DB00129 132.2 3 2 5 4 0 -3.5 4 172.0 mg/mL -3.7 0.11 2.67 10.29 1 4 3 89.34 Å² 4 33.21 m³·mol^-1 13.85 Å³ 0 1 Yes No No No DB01137 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 36.69 Å³ 4 1 Yes Yes No No DB00502 375.9 1 2 7 3 3 3.8 6 0.00446 mg/mL 3.66 -4.9 13.96 8.05 1 3 1 40.54 Å² 6 102.59 m³·mol^-1 39.15 Å³ 3 1 Yes Yes No Yes DB11168 135.1 3 5 5 5 0 -1.2 3 86.1 mg/mL -2.1 -0.56 3.4 -3 -1 5 3 100.82 Å² 6 37.18 m³·mol^-1 11.18 Å³ 0 1 Yes No No No DB09414 96.0 3 4 3 4 0 -2.0 0 -1 1.8 -2 4 1 83.42 Å² 0 12.41 m³·mol^-1 5.23 Å³ 0 1 Yes No No No DB11602 806.9 8 8 36 19 2 -3.0 28 2.85 mg/mL -1.7 -2.4 13.95 -2.9 0 19 8 263.37 Å² 28 192.04 m³·mol^-1 87.56 Å³ 2 0 No No No No DB08804 428.6 0 2 10 3 4 7.4 10 0.000157 mg/mL 7.32 -6.4 18.25 -4.7 0 2 0 43.37 Å² 10 125.94 m³·mol^-1 53.64 Å³ 4 1 No No No Yes DB13267 286.3 3 6 12 6 0 1.2 9 1.44 mg/mL 1.15 -2.3 3.15 -3 6 3 111.9 Å² 9 62.13 m³·mol^-1 26.45 Å³ 0 1 Yes Yes No No DB00850 404.0 1 1 7 4 4 3.9 6 0.0237 mg/mL 3.69 -4.2 15.59 8.21 1 4 1 29.95 Å² 6 116.1 m³·mol^-1 44.77 Å³ 4 1 Yes Yes Yes Yes DB01559 318.8 0 1 2 3 3 4.0 2 0.00537 mg/mL 4.11 -4.8 2.39 0 2 0 32.67 Å² 2 85.66 m³·mol^-1 33.01 Å³ 3 1 Yes Yes Yes No DB01047 494.5 1 4 5 7 5 2.1 4 0.0168 mg/mL 2.05 -4.5 13.6 -3.4 0 6 1 99.13 Å² 4 120.56 m³·mol^-1 48.97 Å³ 5 1 Yes No No No DB00861 250.2 2 3 4 3 2 3.4 2 0.0711 mg/mL 3.91 -3.6 2.69 -6.3 -1 3 2 57.53 Å² 2 60.86 m³·mol^-1 22.29 Å³ 2 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 DB14185 660.7 0 2 20 7 4 9.9 20 0.000237 mg/mL 9.33 -6.4 7.46 1 5 0 62.32 Å² 20 183.74 m³·mol^-1 76.95 Å³ 4 0 No No No Yes DB00925 303.8 0 0 8 2 2 4.4 8 0.0103 mg/mL 4.64 -4.5 7.97 1 2 0 12.47 Å² 8 88.92 m³·mol^-1 34.09 Å³ 2 1 Yes Yes Yes No DB00637 458.6 1 1 8 5 5 5.9 8 0.0012 mg/mL 5.39 -5.6 8.75 1 4 1 42.32 Å² 8 135.64 m³·mol^-1 52.08 Å³ 5 1 No No No Yes DB00787 225.2 2 4 5 8 2 -0.3 4 9.08 mg/mL -1 -1.4 11.98 3.02 0 7 3 114.76 Å² 4 54.63 m³·mol^-1 21.51 Å³ 2 1 Yes No No No DB01173 269.4 0 0 6 2 2 3.6 6 0.03 mg/mL 4.17 -4 8.87 1 2 0 12.47 Å² 6 84.97 m³·mol^-1 31.83 Å³ 2 1 Yes Yes Yes No DB00314 668.7 14 8 13 22 2 -7.2 9 1.48 mg/mL -11 -2.6 10.62 10.3 3 14 14 378.42 Å² 19 162.2 m³·mol^-1 65.97 Å³ 4 0 No No No Yes DB00208 263.8 0 0 2 1 3 3.6 2 0.0219 mg/mL 4.2 -4.1 7.31 1 1 0 3.24 Å² 2 74.33 m³·mol^-1 27.99 Å³ 3 1 Yes Yes Yes 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 DB00411 147.2 1 1 4 4 0 -0.4 4 0.706 mg/mL -4.6 -2.4 15.23 1 1 1 52.32 Å² 4 50.02 m³·mol^-1 16.02 Å³ 0 1 Yes No No No DB00576 270.3 2 4 3 6 2 0.9 3 0.611 mg/mL 0.21 -2.6 6.71 1.95 -1 5 2 97.97 Å² 2 66.84 m³·mol^-1 26.26 Å³ 2 1 Yes Yes No No DB09082 486.4 4 3 19 6 2 3.8 16 0.00118 mg/mL 3.6 -5.6 10.12 9.4 1 6 4 91.18 Å² 16 129.09 m³·mol^-1 53.67 Å³ 2 1 Yes No No No DB00406 372.5 0 0 4 3 3 4.9 4 0.00193 mg/mL 1.4 -5.3 4.83 1 2 0 9.49 Å² 4 146 m³·mol^-1 45.6 Å³ 3 1 Yes No Yes 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 DB00414 324.4 2 4 6 6 2 2.5 4 0.0483 mg/mL 1.81 -3.8 4.31 -7.4 -1 4 2 92.34 Å² 3 82.77 m³·mol^-1 33.97 Å³ 2 1 Yes Yes No No DB00228 184.5 0 0 3 1 0 2.9 3 3.9 mg/mL 2.8 -1.7 -5 0 1 0 9.23 Å² 3 23.07 m³·mol^-1 9.74 Å³ 0 1 Yes No Yes No DB03312 333.1 2 4 5 7 2 2.0 3 -0.5 9.74 -3 0 5 3 99.1 Å² 3 67.68 m³·mol^-1 27.9 Å³ 2 1 Yes No No No DB04839 416.9 0 3 3 4 5 3.6 3 0.00152 mg/mL 3.64 -5.4 17.83 -5.6 0 3 0 60.44 Å² 3 111.81 m³·mol^-1 44.64 Å³ 5 1 Yes Yes No No DB13910 143.2 0 2 4 2 0 3.8 5 0.0716 mg/mL 2.8 -4 5.14 -1 2 0 40.13 Å² 15 51.09 m³·mol^-1 16.59 Å³ 0 0 No No 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 DB00684 467.5 10 5 11 14 3 -6.2 6 53.7 mg/mL -6.5 -0.94 12.54 9.83 5 14 10 268.17 Å² 6 106.69 m³·mol^-1 47.18 Å³ 3 0 No No No Yes DB11815 188.2 3 2 5 6 0 -2.8 7 1.45 mg/mL -2.9 -2.1 2.48 12.64 1 6 5 111.23 Å² 5 58.7 m³·mol^-1 20.01 Å³ 0 1 Yes No No No DB00762 586.7 1 5 7 10 7 4.6 5 0.107 mg/mL 2.78 -3.7 11.71 9.47 1 6 1 112.51 Å² 5 161.33 m³·mol^-1 65.27 Å³ 7 1 No No No No DB14518 59.0 0 2 0 2 0 1.2 0 4.81 mg/mL -0.22 -1.6 4.54 -1 2 0 40.13 Å² 0 23.48 m³·mol^-1 4.96 Å³ 0 1 Yes No No No DB00188 384.2 4 6 13 8 2 1.4 9 0.0532 mg/mL 1.53 -3.9 13.04 -0.7 0 6 4 124.44 Å² 9 99.37 m³·mol^-1 40.48 Å³ 2 1 Yes Yes No No DB00437 136.1 0 3 0 5 2 1.3 0 22.0 mg/mL 0.031 -0.79 8.47 1.25 0 4 2 74.69 Å² 0 34.98 m³·mol^-1 11.7 Å³ 2 1 Yes No No No DB09418 99.5 1 4 0 4 0 2.2 0 102.0 mg/mL -0.098 -0.13 -7.1 -1 4 0 74.27 Å² 0 11.91 m³·mol^-1 5.23 Å³ 0 1 Yes No No No DB00682 308.3 1 3 5 4 3 2.2 4 0.0472 mg/mL 2.74 -3.8 6.33 -6.6 -1 3 1 63.6 Å² 4 86.86 m³·mol^-1 31.93 Å³ 3 1 Yes Yes No No DB01014 357.3 4 6 11 9 2 2.2 7 0.0621 mg/mL 3.17 -3.8 3.06 -0.033 -2 8 4 148.65 Å² 7 94.37 m³·mol^-1 35.98 Å³ 2 1 Yes Yes No No DB06820 397.7 0 1 6 2 3 5.5 6 0.00129 mg/mL 6.06 -5.5 6.78 1 1 0 17.82 Å² 6 104.37 m³·mol^-1 39.57 Å³ 3 1 No No Yes Yes DB00946 280.3 1 2 4 3 3 3.6 3 0.0486 mg/mL 3.74 -3.8 6.44 -6.5 -1 2 1 46.53 Å² 3 81.64 m³·mol^-1 29.92 Å³ 3 1 Yes Yes No No DB00271 613.9 3 4 6 6 1 1.7 3 0.107 mg/mL 2.89 -3.8 2.17 -4.2 -1 4 3 95.5 Å² 3 103.13 m³·mol^-1 38.43 Å³ 1 1 No No No No DB09487 1626.2 16 18 42 24 2 -4.2 24 0.539 mg/mL -3.7 -3.5 11.5 -3.3 0 18 16 399.78 Å² 24 290.72 m³·mol^-1 116.79 Å³ 2 0 No No No No DB00589 338.4 1 1 5 5 4 1.9 3 0.14 mg/mL 2.17 -3.4 15.36 6.88 0 2 2 51.37 Å² 3 101.81 m³·mol^-1 38.81 Å³ 4 1 Yes Yes No No DB01167 705.6 0 4 11 12 7 7.2 11 0.00964 mg/mL 7.31 -4.9 3.91 0 9 0 100.79 Å² 11 200.4 m³·mol^-1 74.71 Å³ 7 0 No No No Yes DB00223 410.5 3 5 5 5 4 1.9 2 0.0853 mg/mL 1.34 -3.7 12.42 -3.3 0 5 3 94.83 Å² 2 102.32 m³·mol^-1 40.95 Å³ 4 1 Yes Yes No No DB00550 170.2 0 1 2 3 1 3.4 2 0.466 mg/mL 1.2 -2.6 8.09 -2.7 0 1 2 41.13 Å² 2 48.9 m³·mol^-1 17.79 Å³ 1 1 Yes Yes No No DB00568 368.5 0 0 6 2 4 5.4 6 DB00643 295.3 1 3 5 6 3 2.7 4 0.0387 mg/mL 3.26 -3.9 8.44 3.93 0 4 2 84.08 Å² 4 81.5 m³·mol^-1 31.1 Å³ 3 1 Yes Yes No No DB09483 89.1 1 3 1 3 0 0.4 1 786.0 mg/mL -0.47 0.79 3.78 -3.7 -1 3 1 60.36 Å² 1 29.68 m³·mol^-1 7.65 Å³ 0 1 Yes No No No DB09069 266.3 1 0 5 5 2 1.0 5 0.754 mg/mL 0.91 -2.6 9.21 1 5 1 42.96 Å² 5 74.75 m³·mol^-1 29.15 Å³ 2 1 Yes Yes No No DB00279 651.0 2 3 5 5 2 2.6 5 0.0195 mg/mL 2.8 -4.5 0.3 9.48 0 4 3 92.78 Å² 5 113.43 m³·mol^-1 43.92 Å³ 2 1 No No No No DB01275 160.2 2 2 1 4 2 0.6 1 2.61 mg/mL 0.75 -1.8 17.69 6.4 0 4 2 63.83 Å² 1 50.23 m³·mol^-1 16.06 Å³ 2 1 Yes Yes No No DB11512 583.6 13 8 17 19 3 -8.1 11 16.0 mg/mL -7.3 -1.6 12.11 11.31 3 19 15 334.59 Å² 9 150.45 m³·mol^-1 56.66 Å³ 3 0 No No No Yes DB11362 496.6 1 5 13 8 3 3.8 12 0.00434 mg/mL 3.76 -5.1 3.77 1.41 -1 7 1 101.49 Å² 11 136.81 m³·mol^-1 54.98 Å³ 3 1 Yes No No Yes DB01190 425.0 4 4 11 7 2 1.7 7 3.1 mg/mL 1.04 -2.1 12.41 7.55 1 6 4 102.26 Å² 7 105.72 m³·mol^-1 44.82 Å³ 2 1 Yes Yes No No DB00961 246.3 1 1 3 3 2 2.7 2 0.621 mg/mL 3.19 -2.6 13.62 7.25 1 2 1 32.34 Å² 2 76.32 m³·mol^-1 28.61 Å³ 2 1 Yes Yes Yes No DB06816 382.5 0 0 4 3 4 5.9 4 0.000288 mg/mL 1.41 -6.2 1.48 1 1 0 12.05 Å² 4 136.12 m³·mol^-1 47.31 Å³ 4 1 Yes No Yes No DB00747 303.4 1 2 6 5 4 1.3 5 6.61 mg/mL 0.89 -1.7 15.15 6.95 0 4 1 62.3 Å² 5 79.72 m³·mol^-1 31.41 Å³ 4 1 Yes Yes No No DB13257 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 DB06777 392.6 3 4 7 4 4 4.9 4 0.0197 mg/mL 3.71 -4.3 4.6 -0.54 -1 4 3 77.76 Å² 4 109.27 m³·mol^-1 46.28 Å³ 4 1 Yes Yes No No DB14669 472.4 4 7 8 8 4 0.3 4 2.9 mg/mL 1.56 -2.2 1.18 -3.4 -2 7 4 141.36 Å² 4 113.37 m³·mol^-1 45.43 Å³ 4 1 Yes Yes No No DB00213 383.4 0 3 5 7 3 2.3 7 0.495 mg/mL 2.18 -2.9 9.15 3.55 0 6 1 86.33 Å² 7 90.05 m³·mol^-1 35.17 Å³ 3 1 Yes Yes No Yes DB09048 578.6 0 2 6 5 4 6.7 7 0.00285 mg/mL 7.26 -5.3 7.6 1 4 0 39.68 Å² 7 148.59 m³·mol^-1 55.88 Å³ 4 0 No No Yes Yes DB09526 110.1 2 2 2 2 1 1.2 0 95.5 mg/mL 1.37 -0.06 9.68 -5.9 0 2 2 40.46 Å² 0 30.02 m³·mol^-1 10.75 Å³ 1 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 DB09149 360.4 1 1 12 5 2 3.4 12 0.0058 mg/mL 3.11 -4.8 4.62 0 5 1 52.61 Å² 12 103.01 m³·mol^-1 40.43 Å³ 2 1 Yes Yes No No DB09340 641.0 2 3 9 4 1 4.5 7 0.00318 mg/mL 6.21 -5.3 2.52 -3.9 -1 3 2 66.4 Å² 7 115.32 m³·mol^-1 44.91 Å³ 1 0 No No No No DB08814 248.2 1 3 4 4 1 2.0 4 0.696 mg/mL 2.12 -2.6 3.39 -7.1 -1 3 1 63.6 Å² 4 50.42 m³·mol^-1 19.32 Å³ 1 1 Yes Yes No No DB06736 354.2 2 3 8 5 2 4.1 7 0.00199 mg/mL 3.88 -5.2 3.44 -2.1 -1 4 2 75.63 Å² 7 86.32 m³·mol^-1 32.76 Å³ 2 1 Yes Yes No No DB01240 352.5 3 4 13 5 2 2.9 10 0.136 mg/mL 2.42 -3.4 4.43 -1.6 -1 5 3 86.99 Å² 10 99.01 m³·mol^-1 41.09 Å³ 2 1 Yes Yes No No DB09110 142.2 1 3 4 3 0 -0.6 2 12.7 mg/mL -0.4 -1 -1.2 -9.6 -1 3 2 54.37 Å² 2 29.13 m³·mol^-1 12.54 Å³ 0 1 Yes No No No DB00461 228.3 0 1 4 2 2 3.0 4 0.00193 mg/mL 3.22 -5.1 19.59 -4.8 0 2 0 26.3 Å² 4 68.43 m³·mol^-1 26.17 Å³ 2 1 Yes Yes Yes No DB08981 254.3 1 3 6 3 2 2.6 5 0.0121 mg/mL 3 -4.3 4.22 -7.5 -1 3 1 54.37 Å² 5 72.49 m³·mol^-1 27.47 Å³ 2 1 Yes Yes No No DB00132 278.4 1 2 14 2 0 5.8 13 0.000266 mg/mL 6.06 -6 4.99 -1 2 1 37.3 Å² 13 89.64 m³·mol^-1 34.98 Å³ 0 0 No No No No DB09216 261.7 2 2 4 3 2 4.5 3 0.0158 mg/mL 5.49 -4.2 3.88 -2.1 -1 3 2 49.33 Å² 3 71.65 m³·mol^-1 26.46 Å³ 2 1 No Yes No No DB09068 298.4 1 0 3 2 3 4.1 3 0.00362 mg/mL 4.76 -4.9 8.85 1 2 1 15.27 Å² 3 94.01 m³·mol^-1 34.92 Å³ 3 1 Yes Yes Yes No DB00831 407.5 0 0 4 3 4 4.8 5 0.00876 mg/mL 4.66 -4.7 8.39 1 3 0 9.72 Å² 5 110.98 m³·mol^-1 41.94 Å³ 4 1 Yes Yes Yes No DB03147 785.5 8 16 20 24 6 -2.9 13 4.25 mg/mL -5.3 -2.3 1.86 4.99 -3 19 9 356.42 Å² 13 177.43 m³·mol^-1 70.62 Å³ 6 0 No No No Yes DB01628 358.8 0 4 3 4 3 3.3 3 0.00328 mg/mL 2.79 -5 19.69 4.96 0 4 0 59.92 Å² 3 95.04 m³·mol^-1 36.42 Å³ 3 1 Yes Yes No No DB00618 464.9 6 8 7 10 4 0.5 1 0.53 mg/mL -3.2 -2.9 -2.6 8.23 -1 9 6 181.62 Å² 2 114.35 m³·mol^-1 43.8 Å³ 4 1 No No No No DB00137 568.9 2 2 12 2 2 11.0 1 0.000732 mg/mL 8.55 -5.9 18.22 -0.91 0 2 2 40.46 Å² 10 195.06 m³·mol^-1 73.81 Å³ 2 0 No No No No DB01188 207.3 1 2 2 3 2 4.1 1 1.41 mg/mL 2.22 -2.2 6.84 -6.2 -1 2 1 40.54 Å² 1 60.91 m³·mol^-1 23.12 Å³ 2 1 Yes Yes No No DB00390 780.9 6 7 13 14 8 1.6 7 0.127 mg/mL 2.37 -3.8 7.15 -3 0 13 6 203.06 Å² 7 193.23 m³·mol^-1 84.8 Å³ 8 0 No No No Yes DB14488 195.1 5 7 9 7 0 -2.4 5 36.6 mg/mL -3.4 -1.1 3.39 -3 -1 7 5 141.28 Å² 10 49.11 m³·mol^-1 16.62 Å³ 0 1 Yes No No No DB00967 310.8 1 1 0 2 4 3.1 0 0.00395 mg/mL 3.97 -4.9 9.73 1 2 1 24.92 Å² 0 101.04 m³·mol^-1 34.35 Å³ 4 1 Yes Yes Yes No DB12615 592.7 11 6 19 16 3 -6.1 13 12.3 mg/mL -6.1 -1.7 12.48 9.89 5 15 11 269.29 Å² 13 145.09 m³·mol^-1 62.27 Å³ 3 0 No No No Yes DB00119 88.1 1 3 2 3 0 -0.3 0 134.0 mg/mL 0.066 0.18 2.93 -9.6 -1 3 1 54.37 Å² 1 17.99 m³·mol^-1 7.31 Å³ 0 1 Yes No No No DB00656 371.9 0 2 5 6 4 4.9 5 0.29 mg/mL 3.13 -3.1 7.09 1 4 0 42.39 Å² 5 105.88 m³·mol^-1 40.12 Å³ 4 1 Yes Yes No No DB11182 973.7 2 4 4 5 4 9.4 2 0.000681 mg/mL 8.78 -6.2 2.55 1.89 -2 5 2 83.83 Å² 1 176.05 m³·mol^-1 63.8 Å³ 4 0 No No No No DB13996 59.0 0 2 0 2 0 1.2 0 98.2 mg/mL -0.22 -0.16 4.54 -1 2 0 40.13 Å² 0 23.48 m³·mol^-1 4.96 Å³ 0 1 Yes No No No DB00317 446.9 1 2 8 7 4 4.1 8 0.027 mg/mL 3.75 -4.2 16.11 6.85 0 7 1 68.74 Å² 8 117.51 m³·mol^-1 46.11 Å³ 4 1 Yes Yes No Yes DB09517 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 30 68.77 m³·mol^-1 30.86 Å³ 10 0 No No No Yes DB00857 291.4 0 0 5 1 2 5.5 6 0.000738 mg/mL 5.53 -5.6 8.86 1 1 0 3.24 Å² 6 98.08 m³·mol^-1 35.84 Å³ 2 1 No Yes Yes No DB08938 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 No No No No DB01243 214.0 1 2 1 2 2 3.0 0 0.138 mg/mL 3.04 -3.2 6.95 3.4 -1 2 1 33.12 Å² 0 51.57 m³·mol^-1 19.32 Å³ 2 1 Yes No Yes No DB09516 124.1 1 1 2 2 1 1.5 1 36.1 mg/mL 1.51 -0.54 9.94 -4.8 0 2 1 29.46 Å² 1 34.5 m³·mol^-1 12.76 Å³ 1 1 Yes No Yes No DB00313 144.2 1 2 6 2 0 2.6 5 2.36 mg/mL 2.8 -1.8 5.14 -1 2 1 37.3 Å² 5 40.25 m³·mol^-1 17 Å³ 0 1 Yes No Yes No DB01624 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 DB09242 241.7 2 2 3 6 2 0.5 3 0.114 mg/mL 1.54 -3.3 7.26 1 6 2 71.43 Å² 2 63.41 m³·mol^-1 23.57 Å³ 2 1 Yes Yes No No DB06684 441.5 1 2 7 7 5 3.9 8 0.123 mg/mL 3.72 -3.6 14.19 8.6 1 4 2 102.29 Å² 7 129.71 m³·mol^-1 50.03 Å³ 5 1 Yes Yes No Yes DB00904 293.4 0 2 2 4 4 2.2 2 0.248 mg/mL 2.35 -3.1 15.39 7.34 1 2 0 39.82 Å² 2 86.78 m³·mol^-1 33.16 Å³ 4 1 Yes Yes Yes No DB01587 368.8 0 2 1 5 4 2.9 1 0.0839 mg/mL 3.01 -3.6 14.2 -0.89 0 3 0 49.85 Å² 1 99.78 m³·mol^-1 36.96 Å³ 4 1 Yes Yes No No DB00239 429.1 0 1 6 4 3 6.1 6 0.00191 mg/mL 5.84 -5.4 6.74 1 3 0 39.41 Å² 6 105.95 m³·mol^-1 40.79 Å³ 3 1 No No Yes Yes DB00447 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 32.61 Å³ 3 1 Yes No No No DB00295 285.3 2 2 2 4 5 1.5 0 10.2 mg/mL 0.9 -1.4 10.26 9.12 1 4 2 52.93 Å² 0 80.12 m³·mol^-1 29.94 Å³ 5 1 Yes Yes No No DB00718 501.5 1 6 15 13 2 1.6 15 0.633 mg/mL 3.06 -2.9 18.59 5.13 0 8 1 166.98 Å² 15 119.99 m³·mol^-1 49 Å³ 2 0 No No No No DB00122 104.2 1 1 3 2 0 -0.4 2 3.61 mg/mL -4.7 -1.6 13.97 -3.2 1 1 1 20.23 Å² 2 42.19 m³·mol^-1 12.57 Å³ 0 1 Yes No Yes No DB12887 572.7 1 2 10 8 5 6.0 9 0.00932 mg/mL 3.45 -4.8 11.64 7.19 1 6 2 83.14 Å² 9 171.5 m³·mol^-1 66.04 Å³ 5 1 No No No Yes DB00404 308.8 0 2 1 4 4 3.2 1 0.0324 mg/mL 2.37 -4 18.3 5.08 0 3 0 43.07 Å² 1 98.88 m³·mol^-1 32.22 Å³ 4 1 Yes Yes No No DB00220 567.8 4 4 14 7 4 5.6 10 0.00191 mg/mL 4.72 -5.5 9.32 8.18 1 5 4 101.9 Å² 10 162.67 m³·mol^-1 63.8 Å³ 4 1 No No No Yes DB13265 592.7 0 2 21 12 2 3.9 21 0.0599 mg/mL 2.99 -4 9.26 1 10 0 114.46 Å² 21 158.75 m³·mol^-1 65.57 Å³ 2 0 No No No No DB13680 215.2 2 2 2 5 2 1.2 1 0.31 mg/mL 1.3 -2.8 11.64 -1.2 0 3 2 84.55 Å² 1 59.76 m³·mol^-1 21.2 Å³ 2 1 Yes Yes No No DB01261 407.3 1 3 5 6 3 0.7 5 0.034 mg/mL 1.26 -4.1 8.78 1 4 1 77.04 Å² 5 87.49 m³·mol^-1 32.66 Å³ 3 1 Yes Yes No No DB01231 309.4 1 1 7 2 3 4.1 6 0.00587 mg/mL 4.22 -4.7 13.4 9.23 1 2 1 23.47 Å² 6 96.92 m³·mol^-1 36.66 Å³ 3 1 Yes Yes Yes Yes DB00182 135.2 1 0 2 1 1 1.6 2 1.74 mg/mL 1.8 -1.9 10.01 1 1 1 26.02 Å² 2 43.71 m³·mol^-1 16.17 Å³ 1 1 Yes No Yes No DB00733 137.2 0 1 1 3 1 0.9 0 0.149 mg/mL -3.3 -3.1 5.78 -1.1 0 2 1 36.47 Å² 1 40.33 m³·mol^-1 14.44 Å³ 1 1 Yes No Yes No DB11967 441.2 3 3 8 7 3 3.0 6 0.0499 mg/mL 3.81 -4 10.26 5.3 0 5 3 88.41 Å² 6 98.02 m³·mol^-1 38.55 Å³ 3 1 Yes Yes No Yes DB11098 61.0 1 3 1 3 0 0.5 0 681.0 mg/mL 0.25 0.83 6.05 -1 3 1 60.36 Å² 0 20.34 m³·mol^-1 3.86 Å³ 0 1 Yes No No No DB01182 341.4 2 2 12 4 2 3.3 11 0.00758 mg/mL 3.54 -4.6 14.09 9.63 1 4 2 58.56 Å² 11 100.21 m³·mol^-1 39.75 Å³ 2 1 Yes Yes No No DB12001 506.6 1 4 7 8 5 3.8 7 0.0159 mg/mL 4.42 -4.5 10.27 7.94 1 7 1 75 Å² 7 141.26 m³·mol^-1 54.75 Å³ 5 1 No No No Yes DB04868 529.5 2 5 7 8 5 4.9 7 0.00201 mg/mL 5.36 -5.4 12.38 5.92 0 6 2 97.62 Å² 7 152.85 m³·mol^-1 52.35 Å³ 5 0 No No No Yes DB00218 401.4 2 3 5 7 5 1.4 4 0.168 mg/mL -0.5 -3.4 5.69 9.42 0 7 2 82.11 Å² 4 106.22 m³·mol^-1 41.24 Å³ 5 1 Yes No No No DB12942 344.3 9 9 17 11 1 -5.2 8 377.0 mg/mL -5.5 0.04 12.1 -3 0 11 9 200.53 Å² 8 70.82 m³·mol^-1 31.98 Å³ 1 0 No No No No DB01073 285.2 4 6 5 9 3 -1.4 2 12.1 mg/mL -1.5 -1.4 12.45 0.76 0 8 4 139.54 Å² 2 64.06 m³·mol^-1 25.33 Å³ 3 1 Yes No No No DB06766 307.4 0 2 1 4 4 1.6 1 0.333 mg/mL 2.17 -3 7.16 1 3 0 38.13 Å² 1 102.88 m³·mol^-1 34.68 Å³ 4 1 Yes Yes Yes No DB09123 311.4 1 3 2 3 4 1.8 2 0.0761 mg/mL 2.31 -3.6 13.78 -3.3 0 3 1 61.09 Å² 1 90.19 m³·mol^-1 35.4 Å³ 4 1 Yes Yes No No DB00732 929.1 0 2 26 14 6 7.8 26 4.17e-05 mg/mL -0.96 -7.5 19.02 -4.1 2 10 0 126.44 Å² 28 280.68 m³·mol^-1 104.67 Å³ 8 0 No No No Yes DB12500 524.7 3 4 11 9 4 4.7 11 0.00949 mg/mL 4.64 -4.7 10.21 9 1 8 3 108.48 Å² 10 147.88 m³·mol^-1 57.16 Å³ 4 1 No No No Yes DB01102 317.4 5 4 12 5 2 2.2 8 0.0842 mg/mL 2 -3.6 8.97 9.76 1 5 5 92.95 Å² 8 89.78 m³·mol^-1 35.54 Å³ 2 1 Yes Yes No No DB00460 718.8 1 7 13 12 6 4.8 11 0.0136 mg/mL 6.34 -4.7 4.12 4.78 -1 7 3 173.56 Å² 12 199.08 m³·mol^-1 81.29 Å³ 6 0 No No No Yes DB01077 206.0 5 7 7 7 0 -3.6 2 11.5 mg/mL -2.3 -1.2 0.7 -5.1 -3 7 5 135.29 Å² 2 34.51 m³·mol^-1 13.97 Å³ 0 1 Yes No No No DB08896 482.8 3 3 8 7 3 4.1 6 0.00102 mg/mL 4.49 -5.7 10.52 2.02 0 3 3 92.35 Å² 6 114.73 m³·mol^-1 41.23 Å³ 3 1 Yes No No Yes DB00609 166.2 1 1 2 2 1 1.1 2 0.839 mg/mL 1.33 -2.3 11.89 5 0 1 1 38.91 Å² 2 50.19 m³·mol^-1 17.99 Å³ 1 1 Yes Yes Yes No DB00354 433.0 0 0 6 2 4 7.0 6 0.000246 mg/mL 7.42 -6.2 8.04 1 2 0 6.48 Å² 6 133.02 m³·mol^-1 50.93 Å³ 4 1 No No Yes Yes DB01259 581.1 2 4 11 8 5 5.1 11 0.0223 mg/mL 4.64 -4.4 15.99 7.2 1 7 2 106.35 Å² 11 152.42 m³·mol^-1 61.19 Å³ 5 0 No No No Yes DB00353 339.4 2 2 6 5 4 1.5 4 0.204 mg/mL 1.59 -3.2 15 7.93 1 3 3 68.36 Å² 4 99.58 m³·mol^-1 38.73 Å³ 4 1 Yes Yes No No DB14106 113.2 0 0 3 2 0 0.3 3 0.0366 mg/mL -1.3 -3.8 16.14 -4.2 1 1 0 13.59 Å² 8 41.61 m³·mol^-1 12.7 Å³ 0 1 No No Yes No DB09238 610.7 1 4 11 10 5 5.4 9 0.000995 mg/mL 5.19 -5.8 19.47 7.89 1 7 1 116.93 Å² 12 175.13 m³·mol^-1 65.72 Å³ 5 0 No No No Yes DB00327 285.3 1 2 1 4 5 1.8 0 4.39 mg/mL 1.62 -1.8 10.11 8.59 1 4 1 49.77 Å² 0 78.26 m³·mol^-1 30.02 Å³ 5 1 Yes Yes No No DB08877 306.4 0 4 4 6 4 2.1 5 0.116 mg/mL 2.48 -3.4 13.89 5.51 0 4 1 83.18 Å² 4 98.01 m³·mol^-1 33.04 Å³ 4 1 Yes Yes No No DB09352 151.2 2 1 3 2 1 1.3 2 3.13 mg/mL 1 -1.7 10.48 9.8 1 2 2 46.25 Å² 2 45.69 m³·mol^-1 17.17 Å³ 1 1 Yes No No No DB01380 402.5 1 5 5 6 4 1.3 4 0.0278 mg/mL 2.1 -4.2 12.6 -3.8 0 5 1 97.74 Å² 4 105.63 m³·mol^-1 43.06 Å³ 4 1 Yes Yes No No DB00687 380.5 3 5 5 5 4 1.4 2 0.224 mg/mL 1.32 -3.2 12.55 -3.3 0 5 3 94.83 Å² 2 96.93 m³·mol^-1 39.53 Å³ 4 1 Yes Yes No No DB00170 172.2 0 2 0 2 2 1.8 0 0.504 mg/mL 1.89 -2.5 12.94 -7.2 0 2 0 34.14 Å² 0 50.54 m³·mol^-1 17.64 Å³ 2 1 Yes Yes Yes No DB11189 74.1 1 2 0 3 0 -2.5 1 136.0 mg/mL -3.4 -0.1 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 DB09154 189.1 1 7 3 7 0 1.7 5 73.7 mg/mL -1.3 -0.54 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 DB01061 461.5 4 6 9 11 4 0.7 5 0.233 mg/mL -0.33 -3.3 3.49 -5.9 -1 6 4 148.15 Å² 5 111.71 m³·mol^-1 45.02 Å³ 4 1 Yes Yes No No DB08439 370.4 1 4 6 6 3 3.2 5 0.0162 mg/mL 3.51 -4.4 4.24 0.42 -1 4 1 89.27 Å² 4 98.9 m³·mol^-1 38 Å³ 3 1 Yes Yes No No DB00181 213.7 2 2 5 3 1 -1.1 4 0.712 mg/mL -0.78 -2.5 3.89 9.79 0 3 2 63.32 Å² 4 54.83 m³·mol^-1 21.13 Å³ 1 1 Yes No No No DB14159 192.0 5 7 7 7 0 -3.8 2 13.5 mg/mL -2 -1.2 0.75 -5 -3 7 5 135.29 Å² 2 29.72 m³·mol^-1 12.21 Å³ 0 1 Yes No No No DB01428 228.2 1 2 4 3 2 3.4 3 0.128 mg/mL 3.62 -3.2 8.07 -4.8 0 3 1 46.53 Å² 3 65.08 m³·mol^-1 23.96 Å³ 2 1 Yes Yes No No DB01138 404.5 0 3 4 5 4 3.5 6 0.323 mg/mL 3.19 -3.1 3.41 -6.7 -1 3 0 57.69 Å² 6 113.62 m³·mol^-1 42.15 Å³ 4 1 Yes Yes No Yes DB12457 534.6 1 4 5 9 6 3.5 4 0.0755 mg/mL 2.95 -3.8 10.7 8.95 1 5 2 113.68 Å² 4 139.58 m³·mol^-1 54.23 Å³ 6 1 No No No No DB09531 338.0 0 0 3 0 0 5.1 5 0.0381 mg/mL 4.88 -4 0 0 0 0 Å² 5 31.54 m³·mol^-1 13.44 Å³ 0 1 Yes No Yes No DB06594 243.3 1 1 5 3 2 2.7 4 0.00776 mg/mL 2.04 -4.5 15.96 -0.94 0 2 1 38.33 Å² 4 71.64 m³·mol^-1 27.18 Å³ 2 1 Yes Yes Yes No DB01265 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 23.25 Å³ 2 1 Yes No No No DB01166 369.5 1 4 7 7 4 3.1 7 0.0324 mg/mL 3.31 -4.1 14.42 -0.51 0 5 1 81.93 Å² 7 117.13 m³·mol^-1 41.15 Å³ 4 1 Yes Yes No Yes DB06201 238.2 1 3 3 5 2 0.6 3 0.642 mg/mL 1.27 -2.6 12.69 -1.1 0 3 1 73.8 Å² 3 67.07 m³·mol^-1 20.42 Å³ 2 1 Yes Yes No No DB09065 776.0 3 5 24 12 5 5.7 20 0.00125 mg/mL 4.99 -5.8 14.18 6.69 0 7 3 138.02 Å² 20 211.49 m³·mol^-1 83.42 Å³ 5 0 No No No Yes DB00235 211.2 0 3 1 4 2 2.2 2 0.209 mg/mL 0.33 -3 7.54 4.82 0 3 1 65.78 Å² 1 61.14 m³·mol^-1 21.46 Å³ 2 1 Yes Yes No No DB06824 146.2 4 0 7 4 0 -2.5 7 27.5 mg/mL -2.2 -0.73 9.77 3 4 4 76.1 Å² 7 43.32 m³·mol^-1 18.04 Å³ 0 1 Yes No No No DB01216 372.5 2 2 3 4 4 4.2 2 0.00198 mg/mL 3.07 -5.3 14.53 2.22 0 2 2 58.2 Å² 2 108.2 m³·mol^-1 43.93 Å³ 4 1 Yes Yes No No DB00242 285.7 3 5 4 8 3 0.0 2 6.35 mg/mL -0.28 -1.6 13.89 1.33 0 7 3 119.31 Å² 2 67.18 m³·mol^-1 25.93 Å³ 3 1 Yes Yes No No DB13274 463.6 8 3 10 12 3 -4.5 7 17.5 mg/mL -3.6 -1.4 12.55 10.06 5 12 8 199.73 Å² 7 113.6 m³·mol^-1 49.66 Å³ 3 0 No No No Yes DB01168 221.3 3 1 6 4 1 1.1 5 0.228 mg/mL 0.99 -3 15.03 5.6 0 3 3 53.16 Å² 5 86.98 m³·mol^-1 25.88 Å³ 1 1 Yes Yes No No DB00408 327.8 0 0 1 4 4 3.0 0 0.103 mg/mL 3.46 -3.5 7.18 1 3 0 28.07 Å² 0 95.11 m³·mol^-1 34.99 Å³ 4 1 Yes Yes Yes No DB13256 343.9 0 0 1 3 4 3.6 0 0.0142 mg/mL 4.15 -4.4 7.23 1 3 0 18.84 Å² 0 101.55 m³·mol^-1 36.73 Å³ 4 1 Yes Yes Yes No DB13146 133.1 2 2 2 3 1 -2.6 1 173.0 mg/mL -2.9 0.11 2.07 9.42 0 3 2 63.32 Å² 1 27.75 m³·mol^-1 11.65 Å³ 1 1 Yes No No No DB00196 306.3 1 5 6 7 3 0.5 5 1.39 mg/mL 0.56 -2.3 12.71 2.56 0 5 1 81.65 Å² 5 97.2 m³·mol^-1 26.52 Å³ 3 1 Yes Yes No No DB01233 299.8 2 1 8 5 1 1.8 7 0.31 mg/mL 1.4 -3 14.49 9.04 1 4 2 67.59 Å² 7 83.52 m³·mol^-1 32.7 Å³ 1 1 Yes Yes No No 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 DB00591 452.5 2 4 4 6 5 1.5 2 0.0547 mg/mL 1.6 -3.9 13.38 -3.3 0 6 2 93.06 Å² 2 111.41 m³·mol^-1 44.84 Å³ 5 1 Yes Yes No No DB00138 240.3 2 4 5 6 0 -4.5 7 16.8 mg/mL -5.9 -1.2 1.56 9.34 0 6 4 126.64 Å² 7 54.87 m³·mol^-1 22.77 Å³ 0 1 Yes No No No DB11691 570.6 4 6 10 10 8 3.2 5 0.227 mg/mL 2.43 -3.4 9.86 9.05 1 8 4 141.18 Å² 6 165.78 m³·mol^-1 61.34 Å³ 8 1 No No No Yes DB11343 48.1 1 1 1 1 0 -0.4 0 -1.5 15.17 -2.7 0 1 1 20.23 Å² 0 4.96 m³·mol^-1 3.94 Å³ 0 1 Yes No Yes No DB00900 236.2 1 4 3 7 3 0.5 2 6.58 mg/mL -0.35 -1.6 6.94 2.75 -1 6 2 88.74 Å² 2 58.59 m³·mol^-1 22.9 Å³ 3 1 Yes Yes No No DB04224 282.5 1 2 16 2 0 7.2 15 0.000121 mg/mL 6.78 -6.4 4.99 -1 2 1 37.3 Å² 15 87.4 m³·mol^-1 37.64 Å³ 0 0 No No No No DB09128 433.6 0 1 7 5 5 6.2 7 0.00227 mg/mL 4.65 -5.3 13.56 8.4 1 4 1 44.81 Å² 7 129.16 m³·mol^-1 49.48 Å³ 5 1 Yes Yes No Yes DB00984 406.6 0 2 5 3 5 5.2 5 0.000458 mg/mL 5.79 -6 19.28 -4.7 0 2 0 43.37 Å² 5 118.43 m³·mol^-1 47.83 Å³ 5 1 No No No No DB12455 556.7 6 7 11 11 4 2.2 6 0.213 mg/mL -2.2 -3.4 2.87 10.54 1 10 6 176.66 Å² 7 153.93 m³·mol^-1 60.02 Å³ 4 0 No No No Yes DB09241 284.4 0 1 2 3 3 4.3 2 0.0296 mg/mL 2.61 -4 2.44 1 3 0 19.37 Å² 2 86.98 m³·mol^-1 33.1 Å³ 3 1 Yes Yes Yes No DB01914 180.2 5 6 10 6 0 -3.4 5 261.0 mg/mL -3.6 0.16 11.8 -3 0 6 5 118.22 Å² 5 37.35 m³·mol^-1 16.23 Å³ 0 1 Yes No No No DB06772 835.9 3 7 18 15 6 3.5 15 0.00413 mg/mL 4.2 -5.3 11.96 -3.6 0 10 3 202.45 Å² 15 213.4 m³·mol^-1 86.25 Å³ 6 0 No No No Yes DB00769 475.6 2 5 10 7 4 2.4 8 0.0855 mg/mL 2.32 -3.8 12.61 6.43 0 6 2 104.14 Å² 8 129.48 m³·mol^-1 53.29 Å³ 4 1 Yes No No Yes DB01012 357.4 1 0 6 1 3 6.1 7 5.59e-05 mg/mL 6.27 -6.8 10.3 1 1 1 12.03 Å² 7 100.12 m³·mol^-1 37.9 Å³ 3 1 No No Yes Yes DB11951 410.4 1 4 7 6 4 3.1 6 0.0111 mg/mL 3.34 -4.6 12.12 3.15 0 5 1 77 Å² 6 107.94 m³·mol^-1 40.54 Å³ 4 1 Yes Yes No Yes DB09195 405.5 0 2 4 5 5 3.3 5 0.095 mg/mL 3.22 -3.6 7.57 1 4 0 37.19 Å² 5 108.4 m³·mol^-1 42.08 Å³ 5 1 Yes Yes Yes No DB11703 465.5 2 5 7 9 5 3.0 5 0.0109 mg/mL 2.56 -4.6 12.34 5 0 6 2 118.51 Å² 5 135.72 m³·mol^-1 51 Å³ 5 1 Yes No No No DB08908 144.1 0 2 4 4 0 0.2 2 12.9 mg/mL 0.72 -1 -6.5 0 2 0 52.6 Å² 4 34.15 m³·mol^-1 13.76 Å³ 0 1 Yes No No No DB11156 206.3 0 0 2 2 2 1.5 1 0.118 mg/mL 1.96 -3.2 10.71 1 2 0 15.6 Å² 2 61.81 m³·mol^-1 23.32 Å³ 2 1 Yes Yes Yes No DB00443 392.5 3 5 5 5 4 2.0 2 0.0505 mg/mL 1.68 -3.9 12.42 -3.3 0 5 3 94.83 Å² 2 102.49 m³·mol^-1 40.81 Å³ 4 1 Yes Yes No No DB09355 276.3 2 3 4 5 2 1.6 3 0.134 mg/mL 1.59 -3.3 4.32 2.09 -1 4 2 89.26 Å² 2 73.15 m³·mol^-1 27.32 Å³ 2 1 Yes Yes No No DB00319 517.6 3 7 10 12 4 1.1 6 0.119 mg/mL -0.26 -3.6 3.49 -4.3 -1 7 3 156.43 Å² 6 126.3 m³·mol^-1 51.77 Å³ 4 1 No No No Yes 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 DB01151 266.4 1 0 4 2 3 3.8 4 0.0396 mg/mL 3.9 -3.8 10.02 1 2 1 15.27 Å² 4 85.31 m³·mol^-1 31.74 Å³ 3 1 Yes Yes Yes No DB01076 558.6 4 5 16 7 4 4.9 12 0.00063 mg/mL 5.39 -6 4.33 -2.7 -1 5 4 111.79 Å² 12 158.2 m³·mol^-1 59.39 Å³ 4 0 No No No Yes DB09322 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 DB01129 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 39.64 Å³ 3 1 Yes Yes No Yes DB01246 298.4 0 0 4 2 3 4.5 4 0.00835 mg/mL 4.41 -4.6 9.42 1 2 0 6.48 Å² 4 93.37 m³·mol^-1 34.83 Å³ 3 1 Yes Yes Yes No DB04794 310.4 0 1 4 2 4 4.9 4 0.00245 mg/mL 5.23 -5.1 6.69 0 1 0 17.82 Å² 4 97.94 m³·mol^-1 35.41 Å³ 4 1 No Yes Yes No DB01187 416.3 0 1 12 2 1 6.9 12 2.52e-05 mg/mL 6.89 -7.2 -7 0 1 0 26.3 Å² 12 101.6 m³·mol^-1 41.29 Å³ 1 0 No No No No DB11827 436.9 4 4 10 7 4 1.7 6 0.119 mg/mL 2.32 -3.6 11.98 -3.1 0 7 4 108.61 Å² 6 109.07 m³·mol^-1 44.95 Å³ 4 1 Yes Yes No Yes DB01369 1022.2 4 10 12 19 8 4.1 10 0.0445 mg/mL 2.18 -4.4 7.45 8.28 1 12 4 231.2 Å² 10 272.84 m³·mol^-1 107.45 Å³ 8 0 No No No Yes DB11995 649.7 2 5 9 9 6 3.9 7 0.00465 mg/mL 4.17 -5.2 3.5 8.4 0 8 2 101.9 Å² 7 169.16 m³·mol^-1 69.95 Å³ 6 1 No No No Yes DB00810 311.5 1 1 6 2 4 3.8 5 0.00426 mg/mL 3.54 -4.9 13.82 9.3 1 2 1 23.47 Å² 5 97.02 m³·mol^-1 36.88 Å³ 4 1 Yes Yes Yes No DB03756 328.5 1 2 15 2 0 6.1 14 0.000186 mg/mL 6.75 -6.2 4.89 -1 2 1 37.3 Å² 14 111.39 m³·mol^-1 38.63 Å³ 0 0 No No No No DB00603 386.5 0 3 3 4 4 3.7 3 0.00221 mg/mL 4.13 -5.2 17.82 -4.9 0 3 0 60.44 Å² 3 107.81 m³·mol^-1 44.05 Å³ 4 1 Yes Yes No No DB12161 317.4 0 1 4 4 3 2.9 4 0.361 mg/mL 3.4 -2.9 18.26 7.33 1 4 0 38.77 Å² 4 91.31 m³·mol^-1 36.83 Å³ 3 1 Yes Yes Yes No DB06710 302.5 1 2 1 2 4 3.5 0 0.0139 mg/mL 3.65 -4.3 19.09 -0.53 0 2 1 37.3 Å² 0 89.07 m³·mol^-1 35.65 Å³ 4 1 Yes Yes Yes No DB12070 572.6 1 2 8 8 5 4.5 8 0.01 mg/mL 4.64 -4.8 3.75 7.15 0 8 1 77.84 Å² 7 147.44 m³·mol^-1 55 Å³ 5 1 No No No Yes DB09183 493.6 1 4 6 8 4 6.7 6 0.000799 mg/mL 3.42 -5.8 9.09 -4.8 0 5 2 104.81 Å² 5 134.04 m³·mol^-1 53.19 Å³ 4 1 Yes No No No DB00148 131.1 1 2 2 5 0 -0.2 3 4.11 mg/mL -2.9 -1.5 3.5 12.43 0 5 3 90.41 Å² 2 42.01 m³·mol^-1 12.17 Å³ 0 1 Yes No No No DB01036 325.5 1 1 8 2 2 5.6 7 0.00534 mg/mL 5.12 -4.8 10.28 11.01 1 2 1 23.47 Å² 7 103.96 m³·mol^-1 39.27 Å³ 2 1 No Yes Yes No DB09327 200.2 0 2 1 5 2 2.0 1 14.0 mg/mL 0.024 -1.2 8.08 -4.3 0 3 1 58.64 Å² 1 44.5 m³·mol^-1 17.51 Å³ 3 1 Yes Yes No No DB01202 170.2 1 2 3 4 1 -0.3 3 298.0 mg/mL -0.59 0.24 16.09 -1.6 0 2 1 63.4 Å² 3 44.08 m³·mol^-1 17.79 Å³ 1 1 Yes No No No DB13063 248.3 0 1 0 3 3 2.3 0 0.196 mg/mL 3.07 -3.1 -4.2 0 2 0 38.83 Å² 0 68.55 m³·mol^-1 26.8 Å³ 3 1 Yes Yes Yes No DB11632 413.2 2 7 4 10 3 3.4 2 0.044 mg/mL 3.05 -4 5.97 -0.47 -1 7 2 149.46 Å² 3 118.12 m³·mol^-1 37.42 Å³ 3 1 Yes Yes No No DB04711 1139.8 4 6 13 8 2 5.5 9 0.00306 mg/mL 8.25 -5.6 2.03 -3.4 -2 6 4 132.8 Å² 9 183.98 m³·mol^-1 69.71 Å³ 2 0 No No No No DB01282 988.2 10 11 21 23 3 -1.1 18 0.0265 mg/mL -3.6 -4.6 11.42 0 12 10 362.51 Å² 18 250.18 m³·mol^-1 101 Å³ 3 0 No No No Yes DB12141 552.7 3 3 9 11 5 3.4 9 0.0223 mg/mL 2.79 -4.4 14.21 8.47 1 10 3 121.11 Å² 9 159.84 m³·mol^-1 62.92 Å³ 5 1 No No No Yes DB01056 192.3 2 1 3 3 1 1.3 2 1.6 mg/mL 1.88 -2.1 13.65 8.23 1 2 2 55.12 Å² 2 58.86 m³·mol^-1 21.59 Å³ 1 1 Yes Yes No No DB06290 749.9 2 7 9 12 7 4.8 8 0.00303 mg/mL 4.56 -5.4 3.77 1.61 -1 9 2 156.89 Å² 7 206.95 m³·mol^-1 80.38 Å³ 7 1 No No No Yes DB13977 60.0 0 3 0 3 0 1.4 0 303.0 mg/mL 0.25 0.34 6.05 -1 3 0 63.19 Å² 0 31.17 m³·mol^-1 3.52 Å³ 0 1 Yes No No No DB13931 453.5 2 3 9 6 4 4.5 8 0.000277 mg/mL 4.73 -6.2 13.49 8.69 1 4 2 94.31 Å² 8 134.66 m³·mol^-1 51.09 Å³ 4 1 Yes No No Yes DB09167 295.4 0 0 3 1 3 4.2 3 0.000572 mg/mL 4.52 -5.7 9.76 1 1 0 3.24 Å² 3 104.59 m³·mol^-1 34.57 Å³ 3 1 Yes Yes Yes No DB00456 396.4 2 5 9 8 3 -0.0 6 0.0521 mg/mL 0.016 -3.9 3.43 -3.2 -1 5 2 113.01 Å² 7 93.79 m³·mol^-1 37.23 Å³ 3 1 Yes Yes No Yes DB00875 434.5 1 1 6 3 4 4.2 6 0.00399 mg/mL 4.5 -5 15.59 8.43 1 3 1 26.71 Å² 6 128.17 m³·mol^-1 44.79 Å³ 4 1 Yes Yes Yes Yes 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 DB09160 382.5 0 0 19 4 0 0.5 19 0.000664 mg/mL 1.14 -5.8 8.3 2 4 0 36.92 Å² 38 115.73 m³·mol^-1 45.52 Å³ 0 0 No No No No DB06691 285.4 0 1 7 4 2 2.8 7 0.781 mg/mL 3.04 -2.6 8.76 1 4 0 28.6 Å² 7 87.74 m³·mol^-1 32.89 Å³ 2 1 Yes Yes Yes No DB13444 643.9 4 5 9 7 1 1.1 5 0.265 mg/mL 2.04 -3.4 2.13 -1.8 -1 5 4 115.73 Å² 5 108.53 m³·mol^-1 41.6 Å³ 1 1 No No No No DB11145 145.2 1 2 1 2 2 1.8 0 4.18 mg/mL 1.83 -1.5 9.36 4.83 0 2 1 33.12 Å² 0 41.96 m³·mol^-1 14.87 Å³ 2 1 Yes No Yes No DB11197 121.2 2 2 4 3 0 -3.0 2 23.1 mg/mL -2.8 -0.72 2.35 9.05 0 3 1 66.15 Å² 5 39.8 m³·mol^-1 10.67 Å³ 0 1 Yes No No No DB01204 444.5 8 6 16 10 3 1.0 12 0.734 mg/mL 0.65 -2.8 8.27 9.36 2 10 8 163.18 Å² 12 123.53 m³·mol^-1 48.49 Å³ 3 0 No Yes No Yes DB14627 401.4 1 3 6 6 4 3.4 6 0.000493 mg/mL 3.65 -5.9 12.8 -6.5 0 3 1 81.7 Å² 6 111.99 m³·mol^-1 42.21 Å³ 4 1 Yes Yes No Yes DB13268 275.1 4 5 6 6 1 -0.9 2 2.8 mg/mL -0.031 -2 3.55 -4.5 -1 5 4 106.86 Å² 2 48.89 m³·mol^-1 21.45 Å³ 1 1 Yes Yes No No DB14512 521.4 1 4 6 6 5 4.6 5 0.0108 mg/mL 5.06 -4.7 13.84 -3.1 0 4 1 93.81 Å² 5 132.5 m³·mol^-1 52.31 Å³ 5 0 No No No No DB00575 230.1 2 0 2 3 2 1.8 2 0.48 mg/mL 2.49 -2.7 8.16 1 3 2 36.42 Å² 1 59.09 m³·mol^-1 21.7 Å³ 2 1 Yes Yes Yes No DB00494 305.3 2 6 7 8 1 2.1 4 0.0797 mg/mL 1.63 -3.6 5.68 -0.036 -1 6 2 130.38 Å² 5 80.51 m³·mol^-1 29.48 Å³ 1 1 Yes Yes No No DB01280 297.3 4 6 6 10 3 -1.6 3 13.9 mg/mL -1.6 -1.3 12.45 3.47 0 9 4 148.77 Å² 3 69.6 m³·mol^-1 27.68 Å³ 3 1 Yes No No No DB13211 207.2 2 0 2 5 2 0.1 3 1.33 mg/mL 0.42 -2.2 11.99 1 5 3 80.36 Å² 2 65.35 m³·mol^-1 21.58 Å³ 2 1 Yes Yes No No DB04703 610.6 8 9 15 15 5 -1.0 7 2.69 mg/mL -0.31 -2.4 9.51 -3.6 0 15 8 234.29 Å² 7 140.77 m³·mol^-1 58.76 Å³ 5 0 No No No Yes DB00683 325.8 0 1 1 3 4 3.9 1 0.00987 mg/mL 3.33 -4.5 6.57 0 2 0 30.18 Å² 1 99.43 m³·mol^-1 32.7 Å³ 4 1 Yes Yes Yes No DB00730 201.2 0 2 1 3 3 2.2 1 0.138 mg/mL 2.33 -3.2 10.28 4.08 0 2 1 41.57 Å² 1 64.91 m³·mol^-1 21.02 Å³ 3 1 Yes Yes No No DB00909 212.2 1 3 2 5 2 0.2 2 2.09 mg/mL 0.11 -2 9.84 -1.8 0 3 1 86.19 Å² 2 50.3 m³·mol^-1 19.48 Å³ 2 1 Yes Yes No No DB11712 520.5 4 4 12 8 5 2.9 8 0.0124 mg/mL 4.03 -4.6 11.54 -2.8 0 6 4 113.18 Å² 8 125.53 m³·mol^-1 51.79 Å³ 5 1 No No No Yes DB08906 538.6 1 4 7 6 5 4.8 6 0.0434 mg/mL 4.13 -4.1 13.56 -3.4 0 4 1 93.81 Å² 6 130.08 m³·mol^-1 51.55 Å³ 5 1 No No No Yes DB00939 296.1 2 2 4 3 2 5.1 3 0.00366 mg/mL 6.09 -4.9 3.79 -3.6 -1 3 2 49.33 Å² 3 76.45 m³·mol^-1 28.44 Å³ 2 1 No No No No DB12978 417.8 1 3 5 5 4 4.4 6 0.00315 mg/mL 4.54 -5.1 15.68 6.76 1 4 2 66.49 Å² 6 105.89 m³·mol^-1 39.33 Å³ 4 1 Yes Yes No Yes DB09042 450.3 2 8 8 12 4 0.3 6 0.608 mg/mL 1.97 -2.9 1.35 -1.6 -2 9 2 152.79 Å² 6 125.93 m³·mol^-1 41.46 Å³ 4 1 Yes Yes No Yes DB11637 534.5 0 3 7 10 5 5.6 8 0.00222 mg/mL 6.14 -5.4 5.51 0 8 0 101.12 Å² 9 124.85 m³·mol^-1 51.59 Å³ 5 0 No No No Yes 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 DB00738 340.4 2 0 10 6 2 2.5 8 0.0236 mg/mL 2.32 -4.2 12.13 2 6 4 118.2 Å² 10 120.53 m³·mol^-1 38.85 Å³ 2 1 Yes Yes No No DB13878 1113.2 2 6 21 18 10 7.4 17 0.00557 mg/mL 7.63 -5.3 10.66 5.3 0 10 4 199.58 Å² 17 284.83 m³·mol^-1 113.13 Å³ 10 0 No No No Yes DB01217 293.4 0 4 4 5 2 2.7 6 0.0661 mg/mL 3.03 -3.6 2 0 4 0 78.29 Å² 4 97.47 m³·mol^-1 31.97 Å³ 2 1 Yes Yes No No DB01390 61.0 1 3 1 3 0 0.5 0 764.0 mg/mL 0.25 0.96 6.05 -1 3 1 60.36 Å² 0 20.34 m³·mol^-1 3.86 Å³ 0 1 Yes No No No DB06155 463.8 1 2 5 5 4 6.4 4 0.002 mg/mL 5.91 -5.4 12.42 1.68 0 3 1 50.16 Å² 4 122.83 m³·mol^-1 47.96 Å³ 4 1 No No No No DB08884 524.5 2 10 19 14 1 -3.5 20 0.497 mg/mL -4.3 -3.2 1.98 9.99 -3 14 2 213.94 Å² 20 159.21 m³·mol^-1 50.67 Å³ 1 0 No No No No DB09499 114.1 2 3 2 3 0 0.3 0 0.048 11.35 0 3 2 57.53 Å² 0 21.76 m³·mol^-1 8.51 Å³ 0 1 Yes No 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 DB09480 303.2 1 0 4 1 1 3.6 4 0.00511 mg/mL 3.94 -4.8 10.35 1 1 1 12.03 Å² 4 71.01 m³·mol^-1 27.78 Å³ 1 1 Yes Yes Yes No DB00791 252.1 0 2 5 5 1 2.9 5 1.32 mg/mL 0.41 -2.3 9.05 1.61 0 3 2 61.44 Å² 5 58.35 m³·mol^-1 22.91 Å³ 1 1 Yes Yes No No DB11742 469.7 0 1 10 3 4 7.2 10 6.47e-05 mg/mL 6.96 -6.9 16.45 8.43 1 3 0 29.54 Å² 10 145.38 m³·mol^-1 55.41 Å³ 4 1 No No Yes Yes DB00135 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 18.12 Å³ 1 1 Yes No No No DB04272 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 15.54 Å³ 0 1 Yes No No No DB04813 356.1 2 2 4 2 2 5.7 2 0.00166 mg/mL 5.97 -5.3 4.89 -7.2 -1 2 2 40.46 Å² 2 81.92 m³·mol^-1 31.3 Å³ 2 1 No No No No DB09343 242.7 0 2 2 6 2 1.7 2 0.731 mg/mL -2 -2.5 7.28 11.55 1 4 3 85.29 Å² 2 69.89 m³·mol^-1 22.48 Å³ 2 1 Yes No No No 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 DB09061 314.5 2 2 8 2 2 6.5 6 0.0126 mg/mL 6.33 -4.4 9.13 -5.7 0 2 2 40.46 Å² 6 98.53 m³·mol^-1 38.35 Å³ 2 1 No No No No DB06614 328.4 5 4 10 8 1 -0.0 8 0.38 mg/mL -2.1 -2.9 4.09 12.46 0 7 6 148.53 Å² 7 94.46 m³·mol^-1 34.85 Å³ 1 1 No No No No DB00896 370.5 1 3 3 3 4 4.1 2 0.0121 mg/mL 4.38 -4.5 18.76 -0.21 0 3 1 54.37 Å² 2 109.07 m³·mol^-1 42.91 Å³ 4 1 Yes Yes No No DB09210 142.2 1 2 2 4 1 -1.2 2 479.0 mg/mL -1.7 0.53 15.93 -2 0 2 1 63.4 Å² 2 35.06 m³·mol^-1 13.96 Å³ 1 1 Yes No No No DB04844 317.4 0 1 4 4 3 2.9 4 0.361 mg/mL 3.4 -2.9 18.24 7.41 1 4 0 38.77 Å² 4 91.31 m³·mol^-1 36.59 Å³ 3 1 Yes Yes Yes No DB11610 181.2 3 2 5 3 1 0.7 3 12.2 mg/mL 0.28 -1.2 9.19 9.8 1 3 3 52.49 Å² 3 51.67 m³·mol^-1 19.98 Å³ 1 1 Yes Yes No No DB00187 295.4 2 2 11 5 1 1.7 10 0.144 mg/mL 1.82 -3.3 14.09 9.67 1 4 2 67.79 Å² 10 81.05 m³·mol^-1 33.68 Å³ 1 1 Yes Yes No No DB06193 325.4 4 3 6 7 3 0.9 6 0.494 mg/mL 0.35 -2.8 9.52 2 7 4 123.13 Å² 6 95.28 m³·mol^-1 35.09 Å³ 3 1 Yes Yes No Yes DB01708 288.4 1 2 1 2 4 3.0 0 0.0438 mg/mL 3.36 -3.8 18.2 -1.4 0 2 1 37.3 Å² 0 84.66 m³·mol^-1 34.09 Å³ 4 1 Yes Yes Yes No DB01195 414.3 2 1 8 5 2 3.8 9 0.0324 mg/mL 3.19 -4.1 13.68 9.62 1 4 2 59.59 Å² 9 88.4 m³·mol^-1 35.92 Å³ 2 1 Yes Yes 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 DB14006 104.2 1 1 3 2 0 -0.4 2 0.396 mg/mL 1.98 -2.8 2.79 -6.3 -1 3 1 60.36 Å² 3 46.13 m³·mol^-1 12.38 Å³ 1 1 Yes Yes No No DB06282 388.9 1 2 7 5 3 1.9 8 0.0658 mg/mL 0.87 -3.8 3.59 7.42 0 5 1 53.01 Å² 8 106.87 m³·mol^-1 41.93 Å³ 3 1 Yes Yes No Yes DB11115 274.3 1 3 3 5 3 2.0 2 0.317 mg/mL -0.14 -2.9 -2.2 4.93 -1 4 2 83.05 Å² 2 80.69 m³·mol^-1 27.73 Å³ 3 1 Yes Yes No No DB00481 473.6 2 3 9 5 5 6.0 7 0.000512 mg/mL 5.69 -6 8.89 7.95 1 5 2 70 Å² 7 135.48 m³·mol^-1 52.55 Å³ 5 1 No No No Yes DB01301 527.6 6 8 10 11 5 1.0 3 1.81 mg/mL -3 -2.5 3.25 9.26 0 10 6 170.87 Å² 4 139.45 m³·mol^-1 54.37 Å³ 5 0 No No No No DB11431 639.8 2 3 5 9 5 4.2 3 0.0052 mg/mL 5.67 -5.1 12.55 2.81 0 8 2 116.04 Å² 3 179.22 m³·mol^-1 71.02 Å³ 5 0 No No No No DB06716 288.3 2 3 8 5 1 2.4 6 0.302 mg/mL 3.6 -3 1.44 -5 -2 4 2 75.99 Å² 6 72.88 m³·mol^-1 29 Å³ 1 1 Yes Yes No No DB00441 263.2 3 4 4 7 2 0.1 2 22.3 mg/mL -1.5 -1.1 11.52 -1.3 0 6 3 108.38 Å² 2 53.25 m³·mol^-1 21.45 Å³ 2 1 Yes No No No DB00547 376.5 2 4 4 4 4 2.4 2 0.031 mg/mL 2.35 -4.1 13.44 -3.3 0 4 2 74.6 Å² 2 101.17 m³·mol^-1 40.09 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 DB09419 150.1 4 5 8 5 0 -2.8 4 380.0 mg/mL -2.9 0.4 12.34 -3 0 5 4 97.99 Å² 4 31.38 m³·mol^-1 13.45 Å³ 0 1 Yes No No No DB08801 292.4 0 1 5 2 3 3.3 5 0.0384 mg/mL 3.74 -3.9 18.93 9.7 1 2 0 16.13 Å² 5 93.57 m³·mol^-1 34.9 Å³ 3 1 Yes Yes Yes No DB05381 111.1 1 1 2 3 1 -0.5 2 169.0 mg/mL -0.7 0.18 14.46 9.58 1 2 2 54.7 Å² 2 31.66 m³·mol^-1 12.08 Å³ 1 1 Yes No No No DB00723 211.3 2 1 5 4 1 0.5 4 9.21 mg/mL 0.57 -1.4 13.61 9.28 1 4 2 64.71 Å² 4 57.84 m³·mol^-1 22.79 Å³ 1 1 Yes Yes No No 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 DB01011 226.3 0 3 3 3 2 1.9 3 0.427 mg/mL 2.03 -2.7 4.87 0 3 0 42.85 Å² 3 65.94 m³·mol^-1 23.98 Å³ 2 1 Yes Yes No No DB15035 471.6 2 3 7 8 5 3.5 5 0.0103 mg/mL 3.42 -4.7 13.81 2.68 0 4 2 102.48 Å² 6 146.25 m³·mol^-1 51.75 Å³ 5 1 Yes No No Yes DB00958 373.3 2 2 0 6 2 -0.4 0 79.8 mg/mL 0.14 -0.67 0 0 0 107.88 Å² 0 60.04 m³·mol^-1 18.27 Å³ 2 1 No No No No DB05271 315.5 1 1 7 2 3 4.8 6 0.00904 mg/mL 4.34 -4.5 10.03 10.97 1 2 1 23.47 Å² 6 94.56 m³·mol^-1 36.56 Å³ 3 1 Yes Yes Yes Yes DB00719 290.4 0 1 0 2 4 3.0 0 0.113 mg/mL 3.75 -3.4 7.91 1 2 0 16.13 Å² 0 101.53 m³·mol^-1 34.01 Å³ 4 1 Yes Yes Yes No DB01080 129.2 1 2 3 3 0 -1.0 4 96.6 mg/mL -2.1 -0.13 4.61 9.91 0 3 2 63.32 Å² 4 34.29 m³·mol^-1 13.64 Å³ 0 1 Yes No No No DB06700 263.4 2 2 6 3 2 2.6 4 1.4 mg/mL 2.29 -2.3 10.11 8.87 1 3 2 43.7 Å² 4 78.54 m³·mol^-1 30.29 Å³ 2 1 Yes Yes No No DB01171 268.7 1 1 5 4 2 1.4 4 1.12 mg/mL 1.45 -2.4 14.73 6.02 0 3 1 41.57 Å² 4 71.93 m³·mol^-1 28.21 Å³ 2 1 Yes Yes No No DB00743 510.5 2 10 19 14 1 -4.5 20 0.768 mg/mL -4.1 -3 0.085 9.58 -3 14 2 213.94 Å² 20 154.36 m³·mol^-1 48.32 Å³ 1 0 No No No No DB06786 455.0 1 3 3 5 5 2.7 2 0.0112 mg/mL 3.3 -4.6 13.63 -3.4 0 5 1 72.83 Å² 2 113.55 m³·mol^-1 46.61 Å³ 5 1 Yes Yes No No DB06412 332.5 2 3 2 3 4 4.3 0 0.0349 mg/mL 3.55 -4 8.87 -0.53 0 3 2 57.53 Å² 0 94.6 m³·mol^-1 38.84 Å³ 4 1 Yes Yes 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 DB09561 170.1 4 5 8 6 0 -2.8 4 81.5 mg/mL -2 -0.42 1.51 -3 -2 5 2 112.88 Å² 4 29.15 m³·mol^-1 12.87 Å³ 0 1 Yes No No No DB13209 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 No No No No DB06769 358.3 1 3 10 5 2 2.8 9 0.0618 mg/mL 1.66 -3.8 4.38 6.65 -1 4 1 58.36 Å² 9 92.92 m³·mol^-1 38.19 Å³ 2 1 Yes Yes No No DB00658 57.1 1 0 1 1 0 -0.0 1 0.68 -4.2 0 1 0 12.53 Å² 2 20.06 m³·mol^-1 8.38 Å³ 1 1 Yes No Yes No DB11148 193.2 1 1 5 3 1 2.3 5 0.336 mg/mL 2.47 -2.8 2.76 0 2 1 52.32 Å² 5 56.66 m³·mol^-1 21.96 Å³ 1 1 Yes Yes No No DB00342 471.7 2 2 11 3 4 6.5 9 0.000458 mg/mL 6.48 -6 13.2 9.02 1 3 2 43.7 Å² 9 146.27 m³·mol^-1 56.45 Å³ 4 1 No No No Yes DB01407 277.2 3 1 5 3 1 2.2 4 0.112 mg/mL 2.33 -3.4 14.06 9.63 1 3 3 58.28 Å² 4 73.38 m³·mol^-1 28.81 Å³ 1 1 Yes Yes No No DB00932 602.7 2 5 12 7 4 6.9 12 0.000205 mg/mL 7.14 -6.5 5.92 -3.3 -1 5 2 105.59 Å² 11 154.57 m³·mol^-1 60.87 Å³ 4 0 No No No Yes DB09320 334.4 2 4 6 6 3 1.3 4 0.285 mg/mL 1.08 -3.1 3.53 -2.8 -1 4 2 86.71 Å² 11 84.53 m³·mol^-1 33.5 Å³ 4 0 No No No Yes DB01184 425.9 0 2 5 7 5 5.4 5 0.0925 mg/mL 2.9 -3.7 12.52 7.03 1 3 2 67.92 Å² 5 119.37 m³·mol^-1 45.61 Å³ 5 1 Yes Yes No No DB11150 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 DB01581 264.3 2 4 3 6 2 0.7 3 0.304 mg/mL 0.52 -2.9 6.99 2.01 -1 5 2 97.97 Å² 2 68.79 m³·mol^-1 26.51 Å³ 2 1 Yes Yes No No 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 DB14677 414.6 0 3 7 4 4 4.8 7 0.00141 mg/mL 5.58 -5.5 17.69 -4.7 0 3 0 60.44 Å² 7 117.21 m³·mol^-1 48.55 Å³ 4 1 No Yes No Yes DB00636 242.7 0 1 5 3 1 3.4 5 0.029 mg/mL 3.4 -3.9 -4.9 0 2 0 35.53 Å² 5 62.14 m³·mol^-1 24.7 Å³ 1 1 Yes Yes Yes No DB00446 323.1 3 5 8 7 1 0.9 5 0.461 mg/mL 0.88 -2.8 7.49 -2.8 0 5 3 115.38 Å² 6 73.2 m³·mol^-1 28.08 Å³ 1 1 Yes Yes No No DB00692 281.4 2 1 5 4 3 2.6 4 0.272 mg/mL 2.52 -3 9.78 9.02 1 4 2 47.86 Å² 4 84.25 m³·mol^-1 31.37 Å³ 3 1 Yes Yes No No DB00892 308.4 1 1 11 5 1 3.0 11 0.544 mg/mL 3.05 -2.8 19.76 8.96 1 4 1 64.79 Å² 11 90.64 m³·mol^-1 35.83 Å³ 1 1 Yes Yes No No DB14840 510.4 3 3 7 7 4 5.3 5 0.00583 mg/mL 4.39 -4.9 10.34 5.85 0 4 3 86.36 Å² 5 133.78 m³·mol^-1 47.21 Å³ 4 1 No No No No DB01209 245.4 2 1 1 2 3 3.6 0 0.014 mg/mL 3.23 -4.2 10.43 9.67 1 2 2 46.25 Å² 0 74.19 m³·mol^-1 28.49 Å³ 3 1 Yes Yes 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 DB00845 473.4 1 1 4 4 5 8.6 5 0.00151 mg/mL 7.3 -5.5 16.15 9.29 1 4 1 39.99 Å² 4 142.55 m³·mol^-1 51.52 Å³ 5 1 No No Yes No DB06288 369.5 2 3 8 7 2 1.6 7 0.293 mg/mL 0.25 -3.1 14.03 7.05 1 6 2 101.73 Å² 7 99.84 m³·mol^-1 39.82 Å³ 2 1 Yes Yes No No DB13501 282.3 1 3 6 5 3 3.0 5 0.103 mg/mL 3.06 -3.4 3.66 0.35 -1 4 1 64.35 Å² 5 88.76 m³·mol^-1 28.97 Å³ 3 1 Yes Yes No No DB00253 344.5 1 3 2 3 4 2.9 1 0.0337 mg/mL 3.13 -4 19.14 -0.26 0 3 1 54.37 Å² 1 98.85 m³·mol^-1 39.92 Å³ 4 1 Yes Yes No No DB01234 392.5 3 5 5 5 4 2.0 2 0.0505 mg/mL 1.68 -3.9 12.42 -3.3 0 5 3 94.83 Å² 2 102.49 m³·mol^-1 40.71 Å³ 4 1 Yes Yes No No DB04896 246.3 1 1 6 3 2 1.3 5 1.23 mg/mL 1.42 -2.3 9.83 1 2 1 46.33 Å² 5 73.81 m³·mol^-1 28.25 Å³ 2 1 Yes Yes No No DB00337 810.5 2 6 8 12 4 5.7 6 0.00152 mg/mL 6.81 -5.7 9.96 -2.9 0 10 2 158.13 Å² 6 214.03 m³·mol^-1 87.79 Å³ 4 0 No No No Yes DB00816 211.3 4 3 7 4 1 0.7 4 6.92 mg/mL 0.21 -1.5 8.84 9.7 1 4 4 72.72 Å² 4 58.4 m³·mol^-1 23.12 Å³ 1 1 Yes Yes No No DB00779 232.2 1 4 3 5 2 2.8 2 2.3 mg/mL 1.01 -2 5.95 4.68 -1 5 1 70.5 Å² 2 62.82 m³·mol^-1 23.65 Å³ 2 1 Yes Yes No No DB02325 60.1 1 1 1 1 0 0.3 0 378.0 mg/mL 0.25 0.8 17.26 -1.8 0 1 1 20.23 Å² 0 17.43 m³·mol^-1 7.14 Å³ 0 1 Yes No Yes No DB00881 438.5 1 4 10 7 3 2.1 10 0.0085 mg/mL 1.96 -4.7 3.7 5.2 -1 5 2 95.94 Å² 10 119.96 m³·mol^-1 47.36 Å³ 3 1 Yes Yes No Yes DB00720 244.9 4 6 6 6 0 -2.0 2 7.47 mg/mL -0.067 -1.5 0.62 -3 6 4 115.06 Å² 2 38.21 m³·mol^-1 15.3 Å³ 0 1 Yes No No No DB00565 929.1 0 2 26 14 6 7.8 26 2.32e-05 mg/mL -0.96 -7.6 19.02 -4.1 2 10 0 126.44 Å² 26 280.68 m³·mol^-1 104.19 Å³ 6 0 No No No Yes DB04953 303.3 3 1 7 5 2 2.7 6 0.0307 mg/mL 2.7 -4 13.6 3.99 0 4 3 76.38 Å² 6 87.02 m³·mol^-1 31.97 Å³ 2 1 Yes Yes No No DB00475 299.8 1 1 2 4 3 2.5 1 0.0199 mg/mL 0.19 -4.2 -2.7 7.06 1 3 1 50.46 Å² 1 87.34 m³·mol^-1 31.22 Å³ 3 1 Yes Yes No No DB01364 165.2 2 1 4 2 1 1.0 3 8.26 mg/mL 1.32 -1.3 13.89 9.52 1 2 2 32.26 Å² 3 49.69 m³·mol^-1 18.8 Å³ 1 1 Yes Yes Yes No DB13286 326.4 2 3 10 5 2 4.8 8 0.0541 mg/mL 4.72 -3.8 4.35 -7 -1 4 2 69.64 Å² 8 93.54 m³·mol^-1 35.07 Å³ 2 1 Yes Yes No No DB00721 236.3 1 1 7 4 1 1.8 7 6.81 mg/mL 1.88 -1.5 8.96 1 3 1 55.56 Å² 7 70.3 m³·mol^-1 26.81 Å³ 1 1 Yes Yes No No DB11282 191.3 0 1 4 2 1 2.4 3 1.68 mg/mL 2.5 -2.1 -0.95 0 1 0 20.31 Å² 3 59.47 m³·mol^-1 22.16 Å³ 1 1 Yes Yes Yes No DB00773 588.6 3 4 8 13 7 1.0 5 0.978 mg/mL 1.16 -2.8 9.33 -3.7 0 12 3 160.83 Å² 5 139.02 m³·mol^-1 58.77 Å³ 7 0 No No No No DB00688 433.5 1 3 11 8 3 3.1 10 0.095 mg/mL 3.47 -3.7 9.76 6.19 0 6 1 94.53 Å² 10 117.1 m³·mol^-1 45.54 Å³ 3 1 Yes Yes No Yes DB01415 410.4 4 7 9 10 3 -0.3 4 0.0705 mg/mL -1.4 -3.8 2.99 4.69 -2 8 4 162.92 Å² 6 97.02 m³·mol^-1 38.5 Å³ 3 1 Yes No No Yes DB00409 371.3 1 1 7 5 2 2.7 6 0.127 mg/mL 2.34 -3.5 13.06 8.4 1 4 1 50.8 Å² 6 90.56 m³·mol^-1 36.25 Å³ 2 1 Yes Yes No No DB13246 304.4 0 0 1 2 5 4.5 1 0.0173 mg/mL 4.58 -4.2 8.71 1 2 0 6.48 Å² 1 95.69 m³·mol^-1 35.03 Å³ 5 1 Yes Yes Yes No DB00654 432.6 3 4 17 5 2 4.2 14 0.0129 mg/mL 3.98 -4.5 14.47 -2.7 0 4 3 86.99 Å² 14 124.34 m³·mol^-1 50.71 Å³ 2 1 Yes No No No DB11652 480.5 2 4 6 10 6 3.9 5 0.004 mg/mL 5.25 -5.1 17.08 4.57 0 8 2 110.85 Å² 5 148.37 m³·mol^-1 50.76 Å³ 6 1 No No No No DB01222 430.5 2 4 6 6 5 2.5 4 0.0457 mg/mL 2.73 -4 13.74 -2.9 0 6 2 93.06 Å² 4 116.11 m³·mol^-1 47.11 Å³ 5 1 Yes Yes No No DB00966 514.6 1 4 8 6 6 6.9 7 0.0035 mg/mL 6.04 -5.2 3.65 6.13 -1 4 1 72.94 Å² 7 164.49 m³·mol^-1 58.61 Å³ 6 0 No No No Yes DB01191 231.3 1 0 4 1 1 3.4 5 0.0215 mg/mL 3.47 -4 10.22 1 1 1 12.03 Å² 5 59.2 m³·mol^-1 22.69 Å³ 1 1 Yes Yes Yes No DB01099 129.1 1 2 0 4 1 0.6 0 2.14 mg/mL -1 -1.8 8.31 1.78 0 3 2 67.48 Å² 0 28.15 m³·mol^-1 10.04 Å³ 1 1 Yes No No No DB08882 472.5 1 5 5 10 5 3.8 5 0.0502 mg/mL 2.8 -4 9.86 1 7 1 113.48 Å² 5 133.43 m³·mol^-1 51.24 Å³ 5 1 Yes No No No DB08918 246.3 1 1 6 3 2 1.3 5 1.42 9.83 1 2 1 46.33 Å² 5 73.81 m³·mol^-1 28.33 Å³ 2 1 Yes Yes No No DB00974 292.2 4 8 15 10 0 -5.8 11 9.26 mg/mL -4.9 -1.5 2.35 7.73 -3 10 4 155.68 Å² 11 62.35 m³·mol^-1 25.64 Å³ 0 1 Yes No No No DB11842 1046.2 12 13 39 25 4 -1.6 30 0.0156 mg/mL -5.3 -4.8 3.15 10.83 1 17 13 408.84 Å² 29 269.81 m³·mol^-1 107.02 Å³ 4 0 No No No Yes DB01249 1550.2 13 15 37 21 2 -2.4 22 0.185 mg/mL -2.1 -3.9 11.43 -3.2 0 15 13 339.09 Å² 22 277.16 m³·mol^-1 111.56 Å³ 2 0 No No No No DB08995 608.5 8 9 15 15 5 -1.6 7 1.54 mg/mL -0.44 -2.6 8.48 -3.6 0 15 8 234.29 Å² 7 142.39 m³·mol^-1 59.17 Å³ 5 0 No No No Yes DB01125 252.3 0 2 2 3 3 3.0 2 0.0128 mg/mL 2.72 -4.3 4.5 -4.8 -1 3 0 43.37 Å² 2 71.7 m³·mol^-1 26.3 Å³ 3 1 Yes Yes No No DB13117 134.0 0 0 1 0 0 2.5 2 13.4 mg/mL 1.49 -1 0 0 0 0 Å² 2 16.43 m³·mol^-1 6.85 Å³ 0 1 Yes No Yes No DB00541 825.0 2 6 13 14 9 3.9 10 0.03 mg/mL 3.13 -4.4 10.85 8.66 2 9 3 171.17 Å² 10 221.48 m³·mol^-1 88.32 Å³ 9 1 No No No Yes DB01205 303.3 0 3 3 6 3 1.3 3 1.04 mg/mL 0.33 -2.5 3.27 0 3 0 64.43 Å² 3 87.93 m³·mol^-1 29.97 Å³ 3 1 Yes Yes No No DB13213 409.6 0 1 7 4 4 4.4 7 0.0103 mg/mL 4.48 -4.6 17.29 7.86 1 4 0 26.79 Å² 7 124.63 m³·mol^-1 47.63 Å³ 4 1 Yes Yes Yes Yes DB06701 233.3 1 1 4 3 2 2.2 4 0.182 mg/mL 2.25 -3.1 9.09 1 2 1 38.33 Å² 4 66.73 m³·mol^-1 26.24 Å³ 2 1 Yes Yes Yes No DB00238 266.3 1 3 1 5 4 1.9 1 0.105 mg/mL 2.49 -3.4 10.37 5.06 0 4 1 58.12 Å² 1 77.48 m³·mol^-1 27.8 Å³ 4 1 Yes Yes No No DB11963 469.9 2 3 8 7 4 4.4 6 0.00874 mg/mL 4.71 -4.7 12.5 8.55 1 6 2 79.38 Å² 7 129.91 m³·mol^-1 49.06 Å³ 4 1 Yes Yes No Yes DB08936 300.8 0 0 3 2 3 3.8 3 0.0424 mg/mL 4.15 -3.8 7.63 1 2 0 6.48 Å² 3 89.74 m³·mol^-1 33.89 Å³ 3 1 Yes Yes Yes No DB08872 329.4 2 4 11 7 1 3.1 9 0.325 mg/mL 2.76 -3 4.35 -7.1 -1 4 2 101.93 Å² 9 81.69 m³·mol^-1 34.38 Å³ 1 1 Yes Yes No No DB08967 391.6 0 2 5 5 3 3.3 5 0.0647 mg/mL 3.34 -3.8 8.99 1 4 0 43.86 Å² 4 110.46 m³·mol^-1 41.79 Å³ 3 1 Yes Yes No No DB09031 407.6 1 2 21 5 0 6.7 20 0.00022 mg/mL 2.25 -6.3 1.88 0 2 0 58.59 Å² 20 125.51 m³·mol^-1 50.59 Å³ 0 1 Yes No No No DB01005 76.1 3 2 2 4 0 -1.5 0 269.0 mg/mL -1.4 0.55 10.14 -4.9 0 2 3 75.35 Å² 0 14.91 m³·mol^-1 5.94 Å³ 0 1 Yes No No No DB01583 775.9 2 3 5 5 2 3.2 5 3.73 0.27 9.43 0 4 2 95.61 Å² 10 137.63 m³·mol^-1 49.04 Å³ 4 1 No No No Yes DB11859 318.5 1 2 2 2 4 4.8 1 0.00136 mg/mL 3.99 -5.4 18.3 -1.4 0 2 1 37.3 Å² 1 92.91 m³·mol^-1 38.52 Å³ 4 1 Yes Yes Yes No DB11142 196.1 2 2 5 3 0 -2.1 4 109.0 mg/mL -3.3 -0.25 1.56 9.5 0 3 2 63.32 Å² 4 42.91 m³·mol^-1 14.64 Å³ 0 1 Yes No No No DB00480 259.3 2 3 1 6 3 -0.5 1 2.33 mg/mL -0.71 -2 11.61 2.31 0 4 2 92.5 Å² 1 68.3 m³·mol^-1 25.55 Å³ 3 1 Yes No No No DB00486 372.5 1 2 7 3 3 6.4 6 0.000493 mg/mL 6.36 -5.9 9.33 -4.9 0 3 1 46.53 Å² 6 110.2 m³·mol^-1 44.91 Å³ 3 1 No No No Yes DB00545 181.2 0 1 3 4 1 0.7 2 1.04 mg/mL -3.5 -2.3 19.53 1 1 0 33.42 Å² 2 49.66 m³·mol^-1 19.38 Å³ 1 1 Yes No Yes No DB00206 608.7 0 2 10 11 6 4.0 10 0.0113 mg/mL 3.53 -4.7 16.29 7.39 1 8 1 117.78 Å² 10 161.42 m³·mol^-1 66.06 Å³ 6 1 No No No Yes DB09345 293.4 0 0 9 4 2 3.1 9 0.221 mg/mL 2.84 -3.1 7.06 1 4 0 30.93 Å² 9 84.82 m³·mol^-1 35.11 Å³ 2 1 Yes Yes Yes No DB00936 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 12.81 Å³ 1 1 Yes No No No DB09038 450.9 4 4 10 7 4 2.0 6 0.111 mg/mL 1.66 -3.6 12.57 -3 0 7 4 108.61 Å² 6 113.79 m³·mol^-1 46.12 Å³ 4 1 Yes Yes No Yes DB09257 145.5 1 2 1 3 1 1.8 0 14.2 mg/mL 0.13 -1 8.66 -4.5 0 2 2 49.33 Å² 0 34.65 m³·mol^-1 12.19 Å³ 1 1 Yes No No No DB01198 388.8 0 5 4 9 4 0.4 3 0.885 mg/mL 0.81 -2.6 13.04 6.89 0 6 0 91.76 Å² 3 95.89 m³·mol^-1 37.67 Å³ 4 1 Yes Yes No No DB02546 264.3 3 3 11 5 1 1.5 8 0.0716 mg/mL 2 -3.6 8.91 -3.5 0 3 3 78.43 Å² 8 73.81 m³·mol^-1 28.39 Å³ 1 1 Yes Yes No No DB00724 240.3 1 2 2 4 3 2.6 2 0.247 mg/mL 2.65 -3 19.99 5.01 0 3 1 56.73 Å² 2 72.54 m³·mol^-1 26.67 Å³ 3 1 Yes Yes No No DB01142 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 32.47 Å³ 3 1 Yes Yes Yes No 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 DB01123 209.2 2 1 0 3 3 2.1 0 0.104 mg/mL 1.85 -3.3 8.32 1 3 2 64.93 Å² 0 65.46 m³·mol^-1 23.17 Å³ 3 1 Yes Yes No No DB01183 327.4 2 3 4 5 5 1.4 2 5.64 mg/mL 1.62 -1.8 10.07 7.84 1 5 2 70 Å² 2 88.72 m³·mol^-1 33.83 Å³ 5 1 Yes Yes No No DB09366 447.0 0 2 5 4 1 3.6 5 0.238 mg/mL 3.13 -3.3 -7.2 0 3 0 46.61 Å² 5 79.74 m³·mol^-1 31.2 Å³ 1 1 Yes Yes No No DB00635 358.4 2 5 4 5 4 1.5 2 0.111 mg/mL 1.66 -3.5 12.58 -3.3 0 5 2 91.67 Å² 2 97.57 m³·mol^-1 38.17 Å³ 4 1 Yes Yes No No DB08897 484.7 1 2 11 5 5 4.7 10 0.00152 mg/mL 0.45 -5.5 10.35 -4.8 1 3 1 55.76 Å² 10 141.33 m³·mol^-1 52.09 Å³ 5 1 Yes No No Yes DB00501 252.3 2 2 7 6 1 0.3 9 0.176 mg/mL -0.11 -3.2 13.38 6.91 1 5 3 88.89 Å² 5 70.32 m³·mol^-1 27.28 Å³ 1 1 Yes Yes No No DB00569 1508.3 19 34 46 52 5 -14. 30 7.91 mg/mL -10 -2.3 -3 -10 44 19 805.48 Å² 27 255.85 m³·mol^-1 122.56 Å³ 5 0 No No No Yes DB15233 498.6 1 5 5 10 6 1.8 5 0.0301 mg/mL 3.26 -4.2 8.52 1 8 1 106.29 Å² 5 164.55 m³·mol^-1 52.99 Å³ 6 1 Yes No No No DB09148 359.4 1 0 12 4 2 4.2 12 0.00103 mg/mL 3.74 -5.5 4.62 0 4 1 39.72 Å² 12 104.86 m³·mol^-1 41.65 Å³ 2 1 Yes Yes No No DB00981 275.3 1 1 3 5 3 2.3 2 0.992 mg/mL 2.23 -2.4 14.77 6.59 0 3 1 44.81 Å² 2 78.4 m³·mol^-1 30.62 Å³ 3 1 Yes Yes No No DB11284 666.9 3 6 39 10 0 10.0 36 0.000281 mg/mL 9.16 -6.4 1.89 -3 -1 6 3 148.82 Å² 36 176.9 m³·mol^-1 80.16 Å³ 0 0 No No No No DB09370 96.0 3 4 3 4 0 -2.0 0 -1 1.8 -2 4 1 83.42 Å² 0 12.41 m³·mol^-1 5.24 Å³ 0 1 Yes No No No DB00605 356.4 1 3 4 3 3 2.4 4 0.0251 mg/mL 2.93 -4.2 4.09 -6.7 -1 3 1 54.37 Å² 4 99.56 m³·mol^-1 37.2 Å³ 3 1 Yes Yes No No DB00194 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 24.49 Å³ 3 1 Yes No No No DB00760 383.5 2 5 6 8 3 -1.4 4 5.63 mg/mL -4.4 -1.8 3.47 9.39 0 6 3 110.18 Å² 5 97.89 m³·mol^-1 39.29 Å³ 3 1 Yes No No No DB01299 310.3 2 4 5 8 2 0.6 5 0.296 mg/mL 0.58 -3 6.12 2.55 -1 7 2 116.43 Å² 4 77.81 m³·mol^-1 30.01 Å³ 2 1 Yes Yes No No DB00343 414.5 0 2 7 6 3 3.0 7 0.0168 mg/mL 2.73 -4.4 12.86 8.18 1 4 0 59.08 Å² 7 114.37 m³·mol^-1 43.65 Å³ 3 1 Yes Yes No Yes DB13225 295.4 0 1 3 4 3 2.7 3 1.08 mg/mL 2.64 -2.4 8.23 1 3 0 26.79 Å² 3 90.05 m³·mol^-1 33.4 Å³ 3 1 Yes Yes Yes No DB14001 530.8 1 3 18 5 2 10.2 17 1.18e-05 mg/mL 10.24 -7.6 4 -4.9 -1 4 1 72.83 Å² 17 155.42 m³·mol^-1 65.99 Å³ 2 0 No No No No DB01010 166.2 1 1 3 2 1 1.8 2 0.0486 mg/mL -1.9 -3.6 8.59 -6.1 1 1 1 20.23 Å² 2 62.41 m³·mol^-1 19.15 Å³ 1 1 Yes No Yes No DB00585 331.5 2 3 9 7 1 1.5 7 0.0386 mg/mL 0.77 -3.9 6.54 0 6 2 83.33 Å² 10 95.84 m³·mol^-1 35.54 Å³ 1 1 Yes Yes No No DB09060 265.2 2 5 4 9 2 -1.8 3 15.0 mg/mL -3.6 -1.2 -2 -3.9 -1 5 2 130.24 Å² 3 52.48 m³·mol^-1 22.32 Å³ 2 1 Yes No No No DB00310 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 31.29 Å³ 3 1 Yes Yes No No DB00265 203.3 0 1 4 2 1 2.8 2 0.353 mg/mL 3.09 -2.8 -0.6 0 1 0 20.31 Å² 3 64.15 m³·mol^-1 23.07 Å³ 1 1 Yes Yes Yes No DB01421 615.6 13 8 17 19 4 -8.7 9 79.7 mg/mL -8.3 -0.89 12.23 9.94 5 19 13 347.32 Å² 9 134.24 m³·mol^-1 60.4 Å³ 4 0 No No No Yes DB01264 547.7 3 4 14 10 4 2.9 12 0.0668 mg/mL 2.82 -3.9 13.59 2.39 0 7 3 140.42 Å² 11 142.34 m³·mol^-1 57.49 Å³ 4 0 No No No Yes DB00559 551.6 2 7 12 11 4 3.8 11 0.00904 mg/mL 4.94 -4.8 5.8 -0.43 -1 9 2 145.65 Å² 10 166.66 m³·mol^-1 57.89 Å³ 4 1 No No No Yes DB00473 261.4 1 1 6 3 2 3.5 6 0.00971 mg/mL 3.83 -4.4 9.87 1 2 1 38.33 Å² 6 76.24 m³·mol^-1 30.29 Å³ 2 1 Yes Yes Yes No DB00916 171.2 1 4 3 6 1 -0.1 2 5.92 mg/mL -0.46 -1.5 15.44 3.09 0 4 1 83.87 Å² 3 41.22 m³·mol^-1 15.82 Å³ 1 1 Yes No No No DB01339 557.8 0 2 6 6 6 6.5 6 1.86e-05 mg/mL 0.89 -7.5 9.65 2 3 0 55.84 Å² 6 169.31 m³·mol^-1 66.85 Å³ 6 1 No No No Yes DB01082 581.6 12 8 16 19 3 -7.9 11 12.8 mg/mL -7.6 -1.7 11.09 11.6 3 19 14 331.43 Å² 9 149.47 m³·mol^-1 55.87 Å³ 3 0 No No No Yes DB00749 287.4 1 2 5 4 3 2.8 4 0.0392 mg/mL 3.44 -3.9 4.73 -4.2 -1 3 2 62.32 Å² 4 81.16 m³·mol^-1 31.94 Å³ 3 1 Yes Yes No No DB11799 449.4 2 4 5 8 5 3.5 3 0.0537 mg/mL 1.36 -3.9 9.81 -0.3 0 6 2 99.18 Å² 3 105.44 m³·mol^-1 41.14 Å³ 5 1 Yes Yes No No DB00975 504.6 4 8 16 12 4 0.6 12 0.922 mg/mL 1.81 -2.7 14.97 6.59 0 12 4 145.44 Å² 12 142.78 m³·mol^-1 56.94 Å³ 4 0 No No No Yes DB00427 278.4 0 1 4 2 3 4.1 4 0.0537 mg/mL 4.05 -3.7 8.64 1 2 0 16.13 Å² 4 98.53 m³·mol^-1 33.09 Å³ 3 1 Yes Yes Yes No DB02701 122.1 1 2 1 3 1 -0.2 1 -0.39 13.39 3.63 0 2 1 55.98 Å² 1 32.98 m³·mol^-1 11.71 Å³ 1 1 Yes No No No DB06480 367.9 2 1 7 6 3 1.9 6 0.129 mg/mL 0.74 -3.5 14.64 8.98 1 5 2 76.82 Å² 6 100.67 m³·mol^-1 39.08 Å³ 3 1 Yes Yes No Yes DB00272 111.1 1 1 2 3 1 -0.4 2 156.0 mg/mL -0.62 0.15 14.52 9.79 1 2 2 54.7 Å² 2 32.96 m³·mol^-1 11.96 Å³ 1 1 Yes No No No DB09138 172.0 4 6 6 6 0 -3.3 2 13.5 mg/mL -2.4 -1.5 1.27 -2 6 0 126.38 Å² 2 23.39 m³·mol^-1 10.06 Å³ 0 1 Yes No No No DB01359 291.4 2 1 8 3 2 3.8 7 0.0212 mg/mL 3.55 -4.1 14.09 9.76 1 3 2 41.49 Å² 7 86.6 m³·mol^-1 34.58 Å³ 2 1 Yes Yes 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 DB00275 446.5 2 7 10 9 4 3.2 8 0.0105 mg/mL 2.14 -4.6 0.91 5.57 -2 7 3 129.81 Å² 8 137.32 m³·mol^-1 47.46 Å³ 4 1 Yes No No Yes DB12332 323.4 2 1 3 4 4 2.4 3 0.0114 mg/mL 2.45 -4.4 13.16 9.32 1 2 3 56.92 Å² 3 92.91 m³·mol^-1 35.19 Å³ 4 1 Yes Yes No No DB14078 176.0 4 6 6 6 0 -3.3 2 16.0 mg/mL -2.4 -1 1.27 -2 6 4 115.06 Å² 2 27.88 m³·mol^-1 11.22 Å³ 0 1 Yes No 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 DB00207 749.0 5 6 12 14 3 2.2 7 0.514 mg/mL 2.44 -3.2 12.43 9.57 2 13 5 180.08 Å² 7 194.11 m³·mol^-1 83.11 Å³ 3 0 No No No Yes DB11274 577.7 2 4 7 10 7 3.0 5 0.264 mg/mL 3.43 -3.3 9.71 8.39 1 6 3 118.21 Å² 5 157.33 m³·mol^-1 64.05 Å³ 7 1 No No No No DB11079 149.2 3 3 9 4 0 -1.7 6 11.3 mg/mL 1.98 -1.1 2.79 -6.3 -1 3 2 57.53 Å² 7 35.3 m³·mol^-1 12.82 Å³ 1 1 Yes No No No DB12667 180.3 0 1 4 2 1 2.1 3 0.296 mg/mL 1.77 -2.8 11.89 4.97 0 1 1 38.91 Å² 3 54.79 m³·mol^-1 20.09 Å³ 1 1 Yes Yes Yes No DB01320 362.3 3 5 7 8 3 0.6 5 0.145 mg/mL 1.67 -3.4 1.46 -9.7 -2 5 3 116.17 Å² 5 87.05 m³·mol^-1 33.23 Å³ 3 1 Yes Yes No No DB00499 276.2 1 3 3 5 1 2.8 3 0.00566 mg/mL 3.27 -4.7 13.17 -3.7 0 3 1 74.92 Å² 4 63.42 m³·mol^-1 23.2 Å³ 1 1 Yes Yes No No DB01159 197.4 0 0 0 0 0 2.8 1 3.81 mg/mL 2.12 -1.7 0 0 0 0 Å² 1 24.63 m³·mol^-1 9.78 Å³ 0 1 Yes No Yes No DB13114 293.4 1 1 4 2 3 3.9 3 0.000277 mg/mL 3.69 -6 4.04 0 1 0 26.88 Å² 3 103.55 m³·mol^-1 33.85 Å³ 3 1 Yes Yes Yes No DB13145 305.2 2 1 0 5 1 -1.4 0 138.0 mg/mL -0.84 -0.35 0 0 0 90.81 Å² 0 43.23 m³·mol^-1 11.5 Å³ 1 1 No No No No DB06755 536.9 0 0 10 0 2 13.6 0 0.000391 mg/mL 11.12 -6.1 0 0 0 0 Å² 10 191.61 m³·mol^-1 71.84 Å³ 2 0 No No Yes No DB12035 487.5 5 7 9 11 4 0.8 4 2.01 mg/mL -3.1 -2.4 3.31 8.69 0 10 5 173.86 Å² 5 127.61 m³·mol^-1 49.31 Å³ 4 1 Yes No No No DB00374 390.5 3 4 13 5 3 4.5 10 0.00731 mg/mL 4 -4.7 3.76 -1.3 -1 5 3 86.99 Å² 10 108 m³·mol^-1 45.74 Å³ 3 1 Yes Yes No Yes DB06217 349.5 1 1 8 5 3 2.8 7 0.156 mg/mL 2.51 -3.4 14.85 9.65 1 5 1 51.16 Å² 7 98.27 m³·mol^-1 39.63 Å³ 3 1 Yes Yes No Yes DB00126 176.1 4 5 6 6 1 -1.2 2 245.0 mg/mL -1.9 0.14 4.36 -3 -1 5 4 107.22 Å² 2 37.03 m³·mol^-1 14.93 Å³ 1 1 Yes No No No DB06151 163.2 2 3 6 4 0 -0.5 3 5.09 mg/mL -0.71 -1.5 3.82 -1.5 -1 3 3 66.4 Å² 3 37.67 m³·mol^-1 15.34 Å³ 0 1 Yes No No No DB06799 140.2 0 0 0 4 3 0.2 0 766.0 mg/mL 0.39 0.74 5.88 0 4 0 12.96 Å² 0 37 m³·mol^-1 14.25 Å³ 3 1 Yes No Yes No DB11943 440.8 3 5 5 8 4 3.6 3 0.0699 mg/mL 2.56 -3.8 5.62 -1.3 -1 8 3 119.99 Å² 3 101.33 m³·mol^-1 38.42 Å³ 4 1 Yes Yes No No DB01156 239.7 1 1 4 2 1 3.2 4 0.0693 mg/mL 3.27 -3.5 18.29 8.22 1 2 1 29.1 Å² 4 67.7 m³·mol^-1 25.93 Å³ 1 1 Yes Yes Yes No DB01294 362.1 1 2 1 4 2 1.2 0 59.7 mg/mL 1.11 -0.78 14.3 -3.1 0 3 1 55.76 Å² 0 35.72 m³·mol^-1 15.66 Å³ 2 1 Yes No No No DB00323 273.2 2 5 4 6 2 3.3 2 0.0569 mg/mL 3.28 -3.7 5.17 -6.4 -1 5 2 103.35 Å² 3 72.96 m³·mol^-1 26.44 Å³ 2 1 Yes Yes No No DB00860 360.4 3 5 5 5 4 1.8 2 0.239 mg/mL 1.27 -3.2 12.59 -2.9 0 5 3 94.83 Å² 2 98.49 m³·mol^-1 38.69 Å³ 4 1 Yes Yes No No DB00854 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 29.84 Å³ 4 1 Yes Yes Yes No DB15467 250.3 0 1 8 4 1 2.3 7 0.0451 mg/mL 2.67 -3.7 -4.1 0 3 0 44.76 Å² 8 70.08 m³·mol^-1 27.39 Å³ 1 1 Yes Yes No No DB01060 365.4 4 5 7 8 3 -2.1 4 0.958 mg/mL -2.3 -2.6 3.23 7.43 0 6 4 132.96 Å² 4 89.5 m³·mol^-1 35.53 Å³ 3 1 Yes No No No DB12924 363.4 2 4 5 6 4 4.9 4 0.103 mg/mL 2.54 -3.6 6.1 6.77 0 6 2 82.53 Å² 4 106.11 m³·mol^-1 39.71 Å³ 4 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 DB01582 278.3 2 4 3 6 2 1.1 3 0.23 mg/mL 0.65 -3.1 6.99 2.04 -1 5 2 97.97 Å² 2 73.38 m³·mol^-1 28.8 Å³ 2 1 Yes Yes 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 DB12954 302.3 2 2 4 8 3 -0.1 4 0.252 mg/mL -0.34 -3.1 3.54 2.75 -2 6 2 101.38 Å² 4 76.99 m³·mol^-1 29.9 Å³ 3 1 Yes Yes No No DB01067 445.5 3 6 10 9 3 2.6 7 0.0164 mg/mL 1.43 -4.4 4.32 0.061 -1 6 3 130.15 Å² 6 115.62 m³·mol^-1 47.62 Å³ 3 1 Yes Yes No Yes DB01028 165.0 0 0 2 1 0 2.1 2 6.46 mg/mL 2.31 -1.4 -4.5 0 1 0 9.23 Å² 2 27.98 m³·mol^-1 11.46 Å³ 0 1 Yes No Yes No DB01058 312.4 0 2 2 4 4 2.6 1 0.381 mg/mL 2.3 -2.9 19.38 -0.22 0 2 0 40.62 Å² 1 88.79 m³·mol^-1 34.84 Å³ 4 1 Yes Yes No No DB01096 279.3 3 3 5 6 2 1.6 4 0.124 mg/mL 1.57 -3.4 14.55 9.9 1 5 3 90.11 Å² 5 79.86 m³·mol^-1 30.19 Å³ 2 1 Yes Yes No No DB00519 430.5 2 4 12 7 3 1.5 10 0.0207 mg/mL 1.95 -4.3 3.8 5.21 -1 5 2 95.94 Å² 10 115.79 m³·mol^-1 46.79 Å³ 3 1 Yes Yes No Yes DB00470 314.5 1 1 5 2 3 5.7 4 0.00263 mg/mL 5.94 -5.1 9.34 -4.9 0 2 1 29.46 Å² 4 96.73 m³·mol^-1 38.96 Å³ 3 1 No No Yes No DB05057 249.3 2 4 7 5 1 0.4 5 4.85 mg/mL -0.65 -1.7 3.79 -3.7 -1 4 2 83.47 Å² 5 57.92 m³·mol^-1 23.92 Å³ 1 1 Yes No No No DB08988 261.4 0 1 4 3 2 2.8 4 0.575 mg/mL 2.9 -2.7 8.69 1 2 0 29.54 Å² 4 77.08 m³·mol^-1 29.92 Å³ 2 1 Yes Yes Yes No DB04832 317.2 0 1 4 2 2 3.9 4 0.0239 mg/mL 3.51 -4.1 8.62 1 2 0 16.13 Å² 4 93.94 m³·mol^-1 30.94 Å³ 2 1 Yes Yes Yes No 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 DB11583 360.6 0 0 17 1 1 9.5 17 3.37e-06 mg/mL 4.41 -8.1 18.11 1 0 0 0 Å² 17 129.6 m³·mol^-1 49.61 Å³ 1 1 Yes No No No DB01396 764.9 5 6 12 13 8 2.8 7 0.0289 mg/mL 3.6 -4.4 7.18 0.24 0 12 5 182.83 Å² 7 191.72 m³·mol^-1 83.54 Å³ 8 0 No No No Yes DB14193 148.3 0 0 4 1 0 1.6 2 0.0346 mg/mL 2.01 -4 2 -1 0 0 3.24 Å² 4 45.76 m³·mol^-1 16.01 Å³ 0 1 Yes Yes Yes No DB14545 462.5 3 7 10 8 4 1.0 7 0.0653 mg/mL 1.54 -3.8 3.66 -2.8 -1 7 3 138.2 Å² 7 117.44 m³·mol^-1 48.68 Å³ 4 1 Yes Yes No Yes DB09269 136.1 1 2 3 2 1 1.3 2 3.61 mg/mL 1.61 -1.6 4.55 -1 2 1 37.3 Å² 2 37.37 m³·mol^-1 13.85 Å³ 1 1 Yes No Yes No DB01611 335.9 2 2 10 4 2 3.6 9 0.0261 mg/mL 2.89 -4.1 15.59 9.76 2 4 2 48.39 Å² 9 97.97 m³·mol^-1 38.3 Å³ 2 1 Yes Yes No No DB13235 59.8 1 2 2 3 0 -0.7 1 0.48 7.47 -6.1 0 2 1 46.53 Å² 1 5.36 m³·mol^-1 4.27 Å³ 0 1 Yes No No No DB12095 575.0 2 4 10 9 4 5.1 11 0.00294 mg/mL 5.54 -5.3 16.06 6.94 1 7 2 131.17 Å² 11 144.98 m³·mol^-1 55.38 Å³ 4 0 No No No Yes DB09059 994.2 11 11 22 23 3 -1.8 18 0.0517 mg/mL -4.6 -4.3 11.28 9.59 1 13 11 365.67 Å² 18 250.62 m³·mol^-1 101.49 Å³ 3 0 No No No Yes DB11206 627.8 2 5 20 8 4 10.4 18 0.000339 mg/mL 11.62 -6.3 6.37 0.35 -1 8 2 106.82 Å² 18 216.4 m³·mol^-1 75.71 Å³ 4 0 No No No Yes DB00834 429.6 1 2 4 3 5 3.7 3 0.00336 mg/mL 5.13 -5.1 12.87 4.89 0 3 1 40.54 Å² 3 132.58 m³·mol^-1 50.69 Å³ 5 1 No No No No DB12492 430.6 1 2 7 5 4 3.6 8 0.00998 mg/mL 3.39 -4.6 15.72 8.87 1 4 1 73.36 Å² 7 139.81 m³·mol^-1 49.45 Å³ 4 1 Yes No No Yes DB00303 475.5 5 7 11 10 4 -1.4 6 0.286 mg/mL -3.2 -3.2 3.22 9.03 -1 8 5 156.27 Å² 7 121.8 m³·mol^-1 48.77 Å³ 4 1 Yes No No Yes DB09299 476.5 2 5 12 11 3 1.9 12 0.236 mg/mL 1.88 -3.3 11.36 5.12 0 7 2 143.48 Å² 12 122.74 m³·mol^-1 47.88 Å³ 3 1 Yes Yes No Yes DB14481 96.0 3 4 3 4 0 -2.0 0 38.9 mg/mL -1 -0.69 1.8 -2 4 1 83.42 Å² 0 12.41 m³·mol^-1 5.24 Å³ 0 1 Yes No No No DB00883 236.1 0 4 2 10 2 0.2 4 0.938 mg/mL -0.0096 -2.4 -4.2 0 8 0 123.2 Å² 4 42.76 m³·mol^-1 18.15 Å³ 2 1 Yes Yes No No DB08889 719.9 4 5 24 12 4 4.6 20 0.00484 mg/mL 4.2 -5.2 11.91 4.96 0 8 4 158.47 Å² 20 198.02 m³·mol^-1 79.44 Å³ 4 0 No No No Yes DB01382 309.3 1 4 7 7 2 0.8 7 0.124 mg/mL 1.01 -3.4 6.92 -1.4 -1 6 1 90.41 Å² 6 77.01 m³·mol^-1 31.29 Å³ 2 1 Yes Yes No No DB00709 229.3 2 3 3 6 2 0.3 2 2.76 mg/mL -1.1 -1.9 14.29 -0.16 0 5 2 88.15 Å² 2 55.16 m³·mol^-1 21.7 Å³ 2 1 Yes No No No DB00663 410.5 3 5 5 5 4 1.9 2 0.0853 mg/mL 1.34 -3.7 12.42 -3.3 0 5 3 94.83 Å² 2 102.32 m³·mol^-1 41.25 Å³ 4 1 Yes Yes No No DB04398 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 DB13288 280.4 1 1 7 4 3 2.1 6 0.209 mg/mL 1.13 -3.1 15.41 8.57 1 3 1 41.57 Å² 6 79.45 m³·mol^-1 33.1 Å³ 3 1 Yes Yes No Yes DB00524 365.8 2 3 2 6 3 2.7 2 0.0407 mg/mL 2.94 -4 9.54 -1.6 0 4 2 92.5 Å² 2 94.59 m³·mol^-1 36.38 Å³ 3 1 Yes Yes No No DB00879 247.2 2 3 3 6 2 0.4 2 2.0 mg/mL -0.9 -2.1 14.29 -3.1 0 5 2 88.15 Å² 2 55.37 m³·mol^-1 21.79 Å³ 2 1 Yes No No No DB00765 195.2 3 3 5 4 1 -1.5 3 2.48 mg/mL -1.1 -1.9 2.06 9.93 0 4 3 83.55 Å² 3 51.81 m³·mol^-1 19.9 Å³ 1 1 Yes No No No DB00415 349.4 3 4 6 7 3 -1.7 4 0.605 mg/mL -2 -2.8 3.24 7.44 0 5 3 112.73 Å² 4 87.52 m³·mol^-1 34.54 Å³ 3 1 Yes No No No DB01605 439.6 0 3 8 8 3 3.1 7 0.0526 mg/mL 2.91 -3.9 13.66 7.91 1 5 0 88.51 Å² 7 113.03 m³·mol^-1 47.7 Å³ 3 1 Yes Yes No Yes DB00440 290.3 2 2 5 7 2 1.3 5 0.615 mg/mL 1.28 -2.7 17.33 7.16 1 7 2 105.51 Å² 5 81.51 m³·mol^-1 29.71 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 DB14539 404.5 2 5 6 6 4 1.6 4 0.0582 mg/mL 1.72 -3.8 12.61 -2.8 0 5 2 100.9 Å² 4 106.55 m³·mol^-1 43.82 Å³ 4 1 Yes Yes No No DB00363 326.8 1 0 1 4 4 3.0 0 0.186 mg/mL 3.4 -3.2 15.9 7.35 1 4 1 30.87 Å² 0 97.36 m³·mol^-1 35.77 Å³ 4 1 Yes Yes Yes No DB09296 894.1 4 6 22 15 6 7.9 16 0.00193 mg/mL 7.49 -5.7 12.77 2.16 0 7 4 178.72 Å² 16 250.79 m³·mol^-1 99.1 Å³ 6 0 No No No Yes DB00887 364.4 3 4 9 7 2 2.7 8 0.0257 mg/mL 2.42 -4.2 4.69 2.7 -1 5 3 118.72 Å² 8 95.78 m³·mol^-1 37.21 Å³ 2 1 Yes Yes No No DB00385 723.6 5 9 16 14 5 3.9 12 0.0325 mg/mL 4.49 -4.4 8 -3.4 0 12 5 215.22 Å² 12 168.03 m³·mol^-1 69.2 Å³ 5 0 No No No Yes DB11171 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 DB11837 227.2 0 2 1 3 3 1.8 2 0.356 mg/mL 2.11 -2.8 7.15 1 2 0 41.61 Å² 1 62.07 m³·mol^-1 22.53 Å³ 3 1 Yes Yes No No DB01362 821.1 8 9 21 12 1 -2.1 12 0.796 mg/mL -2 -3 11.73 -3 0 9 8 199.89 Å² 12 148.84 m³·mol^-1 60.37 Å³ 1 0 No 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 DB00402 388.8 0 5 4 9 4 0.4 3 0.885 mg/mL 0.81 -2.6 13.04 6.89 0 6 0 91.76 Å² 3 95.89 m³·mol^-1 37.67 Å³ 4 1 Yes Yes No No DB06703 604.7 3 9 10 13 4 -0.3 10 0.0496 mg/mL -4.6 -4.2 0.99 -3 0 9 3 181.08 Å² 10 143.47 m³·mol^-1 45.39 Å³ 4 1 No No No Yes DB04821 238.3 1 0 1 2 3 2.5 1 0.318 mg/mL 2.62 -2.9 8.88 1 2 1 29.26 Å² 1 77.18 m³·mol^-1 27.56 Å³ 3 1 Yes Yes Yes No DB00694 527.5 5 7 8 11 5 1.3 4 0.627 mg/mL 1.73 -2.9 9.53 8.94 1 11 5 185.84 Å² 4 132.89 m³·mol^-1 52.94 Å³ 5 0 No No No No DB00211 254.3 3 2 8 6 1 -0.5 6 4.45 mg/mL -0.95 -1.8 13.77 8.14 1 5 3 93.81 Å² 6 66.22 m³·mol^-1 26.65 Å³ 1 1 Yes No No No DB00557 374.9 1 1 9 4 3 3.0 8 0.0914 mg/mL 3.41 -3.6 15.12 7.82 1 4 1 35.94 Å² 8 107.07 m³·mol^-1 41.99 Å³ 3 1 Yes Yes Yes Yes DB00821 273.7 1 2 3 3 3 4.0 2 0.00379 mg/mL 3.88 -4.9 4.42 -1 2 2 53.09 Å² 2 74.16 m³·mol^-1 28.56 Å³ 3 1 Yes Yes No No DB00950 501.7 3 4 13 5 4 3.0 10 0.00266 mg/mL 2.94 -5.3 4.04 9.01 0 5 3 81 Å² 10 147.98 m³·mol^-1 57.42 Å³ 4 1 No No No Yes DB06230 339.4 2 2 4 4 6 2.2 2 0.839 mg/mL 1.95 -2.6 10.35 9.57 1 4 2 52.93 Å² 2 95.21 m³·mol^-1 37.27 Å³ 6 1 Yes Yes No No DB09272 569.7 3 5 13 10 4 0.8 11 0.00268 mg/mL 1.8 -5.3 3.66 7.99 0 7 4 164.63 Å² 11 160.38 m³·mol^-1 61.86 Å³ 4 0 No No No Yes 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 DB00192 308.4 2 1 6 3 3 3.0 6 0.000896 mg/mL 3.26 -5.5 16.51 10.4 1 2 2 55.12 Å² 6 94.05 m³·mol^-1 35.56 Å³ 3 1 Yes Yes No Yes DB01130 488.6 1 5 10 8 4 3.6 9 0.00562 mg/mL 3.83 -4.9 14.83 -2.9 0 6 1 116.2 Å² 9 127.8 m³·mol^-1 52.43 Å³ 4 1 Yes No No Yes DB13873 318.8 1 3 6 4 2 4.0 5 0.0051 mg/mL 4.36 -4.8 3.1 -4.9 -1 4 1 63.6 Å² 5 83.19 m³·mol^-1 32.42 Å³ 2 1 Yes Yes No No DB01603 380.4 2 4 7 8 3 1.3 5 0.31 mg/mL 0.79 -3.1 2.96 -1.8 -1 6 2 105.17 Å² 5 93.4 m³·mol^-1 37.27 Å³ 3 1 Yes Yes No No DB09144 370.3 0 5 8 11 2 1.1 8 14.6 mg/mL -1.1 -1.4 9.7 -4.3 0 6 1 137.54 Å² 8 80.02 m³·mol^-1 34.34 Å³ 2 1 Yes No No No DB11732 377.4 1 3 5 5 3 2.8 4 0.0175 mg/mL 3.3 -4.3 12.23 7.99 1 4 1 62.3 Å² 4 96.15 m³·mol^-1 35.61 Å³ 3 1 Yes Yes No No DB09324 233.2 1 5 2 6 2 -1.0 1 48.5 mg/mL -0.89 -0.68 3.09 -3.8 -1 5 1 91.75 Å² 1 48.21 m³·mol^-1 20.63 Å³ 2 1 Yes No No No DB00851 182.2 1 2 3 7 1 0.2 3 1.36 mg/mL -0.43 -2.1 6.64 1.72 -1 5 2 99.73 Å² 3 49.71 m³·mol^-1 17.78 Å³ 1 1 Yes No No No DB08824 431.3 0 1 6 3 3 3.9 6 0.00566 mg/mL 3.7 -4.9 9.46 1 2 0 29.54 Å² 6 97.34 m³·mol^-1 38.75 Å³ 3 1 Yes Yes Yes Yes DB00389 186.2 0 1 3 4 1 1.9 3 3.14 mg/mL 1.35 -1.8 -3 0 1 0 32.78 Å² 2 49.17 m³·mol^-1 18.71 Å³ 1 1 Yes Yes Yes No DB00841 301.4 4 3 10 4 2 3.4 7 0.0137 mg/mL 2.62 -4.3 10.14 9.27 1 4 4 72.72 Å² 7 88.39 m³·mol^-1 34.44 Å³ 2 1 Yes Yes No No DB00929 382.5 2 4 16 5 1 3.6 14 0.0164 mg/mL 3.86 -4.4 14.68 -0.95 0 4 2 83.83 Å² 14 107.88 m³·mol^-1 45.38 Å³ 1 1 Yes Yes No No DB00796 610.7 0 6 13 12 6 7.0 13 0.00204 mg/mL 7.53 -5.5 4.23 1.45 -1 8 1 143.34 Å² 13 177.42 m³·mol^-1 63.94 Å³ 6 0 No No No Yes DB01420 344.5 0 2 3 3 4 4.3 3 0.00502 mg/mL 4.51 -4.8 19.09 -4.8 0 2 0 43.37 Å² 3 98.21 m³·mol^-1 40.43 Å³ 4 1 Yes Yes No No DB13909 394.1 3 4 4 6 2 0.5 1 44.8 mg/mL 0.55 -0.94 3.93 -2.3 -1 6 3 96.22 Å² 1 39.39 m³·mol^-1 17.9 Å³ 2 1 Yes No No No DB09071 245.3 1 1 5 3 3 2.1 4 0.0381 mg/mL 1.98 -3.8 15.74 -1.2 0 2 1 38.33 Å² 4 70.35 m³·mol^-1 27.52 Å³ 3 1 Yes Yes Yes No DB01618 276.4 0 1 3 4 3 1.7 3 0.474 mg/mL 2.04 -2.8 15.34 6.65 0 3 1 45.33 Å² 3 81.06 m³·mol^-1 32 Å³ 3 1 Yes Yes No No DB00571 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 29.98 Å³ 2 1 Yes Yes No No DB00543 313.8 1 0 1 4 4 2.6 0 0.171 mg/mL 3.08 -3.3 8.83 1 3 1 36.86 Å² 0 89.82 m³·mol^-1 32.82 Å³ 4 1 Yes Yes Yes No DB00315 287.4 1 1 5 5 3 2.1 5 0.19 mg/mL 2.04 -3.2 13 9.55 1 2 2 57.36 Å² 5 82.44 m³·mol^-1 31.65 Å³ 3 1 Yes Yes No No DB00698 238.2 1 4 2 9 2 0.3 2 0.415 mg/mL -0.22 -2.8 8.23 -2.2 0 5 1 118.05 Å² 3 52.11 m³·mol^-1 20.49 Å³ 2 1 Yes Yes No No DB13219 257.3 0 0 6 3 2 3.7 6 0.327 mg/mL 3.8 -2.9 8.18 1 3 0 21.7 Å² 6 75.83 m³·mol^-1 28.21 Å³ 2 1 Yes Yes Yes No DB00330 204.3 4 2 11 4 0 -0.0 9 7.58 mg/mL -0.059 -1.4 14.82 9.55 1 4 4 64.52 Å² 9 57.89 m³·mol^-1 24.47 Å³ 0 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 DB00570 811.0 2 5 12 13 9 4.7 10 0.0169 mg/mL 4.18 -4.7 10.87 8.86 2 9 3 154.1 Å² 10 222.42 m³·mol^-1 87.46 Å³ 9 1 No No No Yes 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 DB01338 602.9 0 2 6 8 6 4.4 6 9.5e-05 mg/mL -5.3 -6.8 5.31 2 4 0 59.08 Å² 6 193.04 m³·mol^-1 72.22 Å³ 6 1 No No No Yes DB01606 300.3 1 7 4 9 3 -1.9 3 9.59 mg/mL -1.4 -1.5 2.86 0.73 -1 7 1 122.46 Å² 3 74.82 m³·mol^-1 26.22 Å³ 3 1 Yes No No No DB14489 116.1 0 4 1 4 0 2.1 3 31.8 mg/mL -0.4 -0.85 3.55 -2 4 0 80.26 Å² 3 45.21 m³·mol^-1 9.33 Å³ 0 1 Yes No No No DB01291 240.3 4 4 8 5 1 -0.0 5 6.22 mg/mL -0.66 -1.6 8.79 9.59 1 5 4 85.61 Å² 5 64.74 m³·mol^-1 26.31 Å³ 1 1 Yes No No No DB00703 236.3 1 4 2 7 1 0.5 2 1.74 mg/mL -0.59 -2.1 7.21 -6.1 -1 6 1 105.19 Å² 1 51.3 m³·mol^-1 21.11 Å³ 1 1 Yes No No No DB01427 187.2 1 2 1 4 2 1.4 1 5.6 mg/mL -0.57 -1.5 11.01 4.87 0 3 2 68.01 Å² 1 53.89 m³·mol^-1 18.94 Å³ 2 1 Yes No No No DB00642 427.4 4 7 12 11 3 2.0 9 0.0455 mg/mL 1.2 -4 3.39 2.43 -2 9 6 186.97 Å² 9 109.45 m³·mol^-1 43.24 Å³ 3 1 No Yes No Yes DB11299 210.3 1 1 7 3 1 2.4 6 0.425 mg/mL 2.71 -2.7 9.91 -4.1 0 3 1 38.69 Å² 6 59.94 m³·mol^-1 24.21 Å³ 1 1 Yes Yes Yes No DB13583 182.2 2 2 6 3 1 0.9 4 20.8 mg/mL 1.01 -0.94 13.62 -3 0 3 2 49.69 Å² 4 49.82 m³·mol^-1 19.7 Å³ 1 1 Yes Yes No No DB09346 627.9 2 4 6 6 1 1.9 3 0.0877 mg/mL 2.76 -3.8 2.16 -3.9 -1 4 2 86.71 Å² 3 106.24 m³·mol^-1 39.93 Å³ 1 1 No No No No DB00299 253.3 3 5 7 8 2 -0.4 5 7.45 mg/mL -1.5 -1.5 8.01 2.84 0 7 4 125.76 Å² 5 64.59 m³·mol^-1 25.11 Å³ 2 1 Yes No No No DB00513 131.2 1 2 4 3 0 -0.9 5 45.2 mg/mL -2 -0.46 4.73 10.21 0 3 2 63.32 Å² 5 34.66 m³·mol^-1 14.71 Å³ 0 1 Yes No No No DB01046 390.5 2 4 13 5 2 3.9 11 0.0256 mg/mL 4.56 -4.2 4.3 -4.4 -1 5 2 83.83 Å² 11 95.6 m³·mol^-1 42.35 Å³ 2 1 Yes Yes No No DB12362 322.3 5 9 17 11 0 -6.5 12 9.18 mg/mL -6.8 -1.6 1.79 7.77 -2 11 5 175.91 Å² 12 68.31 m³·mol^-1 29.01 Å³ 0 0 No No No No DB11200 74.1 1 2 0 3 0 -2.5 1 11.9 mg/mL -3.4 -1.2 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 DB00998 243.3 2 1 2 4 3 1.2 2 0.123 mg/mL 1.08 -3.3 14.54 10.42 1 2 3 70.91 Å² 2 71.84 m³·mol^-1 27.55 Å³ 3 1 Yes Yes No No DB01153 437.8 0 1 6 3 4 5.7 6 0.00637 mg/mL 6.23 -4.8 6.77 0 2 0 27.05 Å² 6 111.6 m³·mol^-1 42.93 Å³ 4 1 No No Yes Yes DB01268 398.5 2 2 8 6 3 2.6 7 0.0308 mg/mL 2.93 -4.1 11.46 9.04 1 3 3 77.23 Å² 7 116.27 m³·mol^-1 44.32 Å³ 3 1 Yes Yes No Yes DB00175 424.5 4 6 15 7 2 2.0 11 0.242 mg/mL 1.65 -3.2 4.21 -2.7 -1 6 4 124.29 Å² 11 113.6 m³·mol^-1 46.56 Å³ 2 1 Yes Yes No No DB08887 330.5 0 1 15 2 0 6.3 15 9.83e-05 mg/mL 6.73 -6.5 -7 0 1 0 26.3 Å² 15 110.59 m³·mol^-1 40.32 Å³ 0 0 No No No No DB00366 270.4 0 1 6 3 2 2.4 6 0.541 mg/mL 2.96 -2.7 8.87 1 3 0 25.36 Å² 6 82.24 m³·mol^-1 31.09 Å³ 2 1 Yes Yes Yes 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 DB13253 226.2 3 4 5 6 1 -0.0 4 23.5 mg/mL -0.16 -0.98 7.18 -2.5 0 4 3 95.5 Å² 4 55.24 m³·mol^-1 21.35 Å³ 1 1 Yes Yes No No DB13682 514.6 2 5 7 11 5 2.3 5 0.00721 mg/mL -4 -4.9 2.67 3.54 0 8 2 153.92 Å² 7 141.3 m³·mol^-1 50.94 Å³ 5 1 No No No Yes DB11323 182.2 2 3 6 4 1 1.2 4 3.8 mg/mL 1.63 -1.7 9.72 -2.8 0 3 2 66.76 Å² 4 46.36 m³·mol^-1 18.04 Å³ 1 1 Yes Yes No No DB13421 256.3 2 4 5 7 2 1.7 3 61.4 mg/mL -0.67 -0.62 9.95 -3 0 5 3 99.1 Å² 3 60.01 m³·mol^-1 24.93 Å³ 2 1 Yes No No No DB00373 316.4 2 3 8 7 2 0.6 7 0.269 mg/mL 1.34 -3.1 14.08 9.76 1 7 2 79.74 Å² 7 83.92 m³·mol^-1 33.86 Å³ 2 1 Yes Yes No No DB05316 427.6 1 1 10 5 3 4.5 8 0.00748 mg/mL 4.01 -4.8 15.06 8.44 1 3 1 44.81 Å² 8 122.93 m³·mol^-1 47.76 Å³ 3 1 Yes Yes No Yes DB11586 748.3 3 7 18 14 5 4.9 14 0.00299 mg/mL 3.37 -5.4 3.77 1.85 -1 9 3 182.33 Å² 13 186.82 m³·mol^-1 76.14 Å³ 5 0 No No No Yes DB01022 450.7 0 2 14 2 2 10.9 14 5.92e-05 mg/mL 9.7 -6.9 -7.2 0 2 0 34.14 Å² 14 142.96 m³·mol^-1 55.92 Å³ 2 0 No No No No DB01016 494.0 3 4 11 8 3 4.6 8 0.00206 mg/mL 3.79 -5.4 4.32 -1.2 -1 5 3 113.6 Å² 7 126.98 m³·mol^-1 51.75 Å³ 3 1 Yes No No Yes DB06267 516.7 1 5 11 10 4 4.2 11 0.0798 mg/mL 1.66 -3.8 7.21 8.48 1 8 2 117.92 Å² 10 153.11 m³·mol^-1 56.34 Å³ 4 1 No No No Yes DB00838 410.9 2 4 4 4 4 2.6 2 0.015 mg/mL 2.47 -4.4 13.53 -3.3 0 4 2 74.6 Å² 2 105.74 m³·mol^-1 41.8 Å³ 4 1 Yes Yes No No DB11817 371.4 0 6 5 9 4 -0.4 6 0.357 mg/mL -0.19 -3 13.89 3.91 0 6 1 120.56 Å² 4 105.55 m³·mol^-1 36.72 Å³ 4 1 Yes Yes No No DB00580 314.4 1 3 3 5 3 2.6 3 0.0348 mg/mL 2.82 -4 10.06 0.42 0 3 1 86.19 Å² 3 84.71 m³·mol^-1 31.76 Å³ 3 1 Yes Yes No No DB00262 214.0 1 2 6 5 0 0.9 5 1.53 mg/mL 1.02 -2.2 11.96 -5.3 0 2 1 61.77 Å² 5 46.98 m³·mol^-1 18.8 Å³ 0 1 Yes Yes No No DB09096 242.2 0 2 5 4 2 3.5 5 0.0294 mg/mL 3.95 -3.9 -7.2 0 2 0 52.6 Å² 5 64.77 m³·mol^-1 24.16 Å³ 2 1 Yes Yes No No DB00853 194.2 1 5 1 8 2 0.4 1 5.09 mg/mL -0.28 -1.6 10.51 -3.6 0 5 1 105.94 Å² 1 47.86 m³·mol^-1 16.88 Å³ 2 1 Yes Yes No No DB00380 268.3 2 4 3 8 2 -1.4 3 10.4 mg/mL -2.7 -1.4 11.2 3.6 0 6 2 98.82 Å² 3 64.25 m³·mol^-1 26.12 Å³ 2 1 Yes No No No DB06775 190.2 4 5 8 7 0 -1.5 5 19.1 mg/mL -1.4 -1 3.36 -2.3 -2 5 4 129.72 Å² 5 39.41 m³·mol^-1 16.78 Å³ 0 1 Yes No No No DB01145 404.5 4 6 6 8 2 1.2 8 2.63 mg/mL -1 -2.2 -1.5 -0.056 -2 8 4 132.8 Å² 8 96.95 m³·mol^-1 38.81 Å³ 2 1 Yes Yes No No DB11630 680.7 4 6 8 8 9 8.7 4 9.21 9.12 5.6 0 6 6 138.28 Å² 4 201.34 m³·mol^-1 76.61 Å³ 9 0 No No No No DB01436 400.6 2 2 8 2 3 6.8 5 0.00163 mg/mL 5.82 -5.4 14.39 -2.8 0 2 2 40.46 Å² 6 124.7 m³·mol^-1 50.55 Å³ 3 1 No No No Yes DB12401 420.3 1 2 7 3 3 3.8 6 0.00723 mg/mL 3.83 -4.8 13.97 8.07 1 3 1 40.54 Å² 6 105.41 m³·mol^-1 41.37 Å³ 3 1 Yes Yes No Yes DB01288 303.4 5 4 10 5 2 1.9 6 0.162 mg/mL 1.47 -3.3 8.85 9.63 1 5 5 92.95 Å² 6 85 m³·mol^-1 31.75 Å³ 2 1 Yes Yes No No DB12026 868.9 3 8 11 15 7 5.9 9 0.0506 mg/mL 4.9 -4.2 3.74 -0.84 -1 10 3 195.22 Å² 8 203.02 m³·mol^-1 85.37 Å³ 7 1 No No No Yes DB11585 501.8 1 3 10 6 3 8.0 9 0.000703 mg/mL 7.25 -5.8 9.96 -0.38 0 5 1 69.4 Å² 9 137.97 m³·mol^-1 54.24 Å³ 3 0 No No No Yes DB01097 270.2 1 2 3 4 2 2.4 3 0.0844 mg/mL 2.51 -3.5 10.41 -0.45 0 2 1 55.13 Å² 3 64.16 m³·mol^-1 23.11 Å³ 2 1 Yes Yes No No DB00739 389.5 2 4 4 7 4 -0.6 3 0.512 mg/mL -0.015 -2.9 3.63 5.47 -1 5 2 89.95 Å² 3 99.9 m³·mol^-1 39.58 Å³ 4 1 Yes No No No DB00247 353.5 2 2 6 5 4 1.5 4 0.224 mg/mL 1.82 -3.2 15.01 7.85 1 3 2 57.5 Å² 4 104.47 m³·mol^-1 40.41 Å³ 4 1 Yes Yes No No DB09409 59.0 0 2 0 2 0 1.2 0 98.2 mg/mL -0.22 -0.16 4.54 -1 2 0 40.13 Å² 0 23.48 m³·mol^-1 4.96 Å³ 0 1 Yes No No No DB06654 302.3 2 1 7 4 2 2.2 7 0.00989 mg/mL 2.48 -4.5 15.76 7.93 1 3 2 64.35 Å² 7 83 m³·mol^-1 32.16 Å³ 2 1 Yes Yes No No DB06711 210.3 1 0 2 2 3 2.0 2 0.0381 mg/mL 2.19 -3.7 10.19 1 2 1 24.39 Å² 2 65.52 m³·mol^-1 23.77 Å³ 3 1 Yes Yes Yes No DB15685 525.6 1 5 9 10 6 2.5 9 0.0299 mg/mL 3.14 -4.2 14.59 6.28 0 9 1 112.04 Å² 8 158.75 m³·mol^-1 57.3 Å³ 6 1 No No No Yes DB01004 255.2 3 5 7 9 2 -1.0 5 11.5 mg/mL -2.2 -1.4 10.16 1.76 0 7 4 134.99 Å² 5 61.03 m³·mol^-1 24.15 Å³ 2 1 Yes No No No DB13247 269.4 1 2 8 5 1 0.7 7 5.31 mg/mL 0.1 -1.7 15.85 9.61 1 3 1 52.65 Å² 7 76.31 m³·mol^-1 30.8 Å³ 1 1 Yes Yes No No DB01158 243.2 0 0 3 1 1 2.8 3 0.000154 mg/mL -1.1 -6.3 17.58 1 0 0 0 Å² 3 72.89 m³·mol^-1 23.24 Å³ 1 1 Yes No Yes 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 DB13879 838.9 3 8 9 15 7 4.5 7 0.0463 mg/mL 3.95 -4.3 3.74 -1.2 -1 10 3 195.22 Å² 6 194.55 m³·mol^-1 78.89 Å³ 7 1 No No No Yes DB11978 374.4 2 3 5 7 4 2.3 4 0.0469 mg/mL 2.28 -3.9 11.39 6.67 0 4 3 96.84 Å² 3 108.26 m³·mol^-1 40.73 Å³ 4 1 Yes Yes No No DB00728 529.8 1 2 7 6 6 5.0 6 2.84e-05 mg/mL -0.33 -7.3 14.59 7.96 2 4 1 59 Å² 6 161.65 m³·mol^-1 62.78 Å³ 6 1 No No No Yes DB00755 300.4 1 2 6 2 1 5.9 0 0.00477 mg/mL 5.01 -4.8 4.76 -1 2 1 37.3 Å² 5 97.79 m³·mol^-1 36.85 Å³ 1 1 No Yes Yes No DB00572 289.4 1 2 6 4 3 2.2 5 2.52 mg/mL 1.57 -2.1 15.15 9.39 1 3 1 49.77 Å² 5 80.82 m³·mol^-1 31.28 Å³ 3 1 Yes Yes No No DB14542 442.4 4 7 8 8 4 -0.0 4 0.73 mg/mL 1.15 -2.8 1.18 -2.8 -2 7 4 141.36 Å² 4 108.27 m³·mol^-1 44.37 Å³ 4 1 Yes Yes No No DB01192 301.3 2 3 2 5 5 0.7 0 25.6 mg/mL 0.78 -1.1 10.07 8.21 1 5 2 70 Å² 0 79.56 m³·mol^-1 30.77 Å³ 5 1 Yes Yes No No DB01081 452.6 0 2 9 4 4 5.6 10 0.00146 mg/mL 5.88 -5.5 8.5 1 3 0 53.33 Å² 9 146.76 m³·mol^-1 51.58 Å³ 4 1 No No No Yes DB04815 305.5 1 2 1 2 2 3.1 0 0.264 mg/mL 3.36 -3.1 7.34 3.28 0 2 1 33.12 Å² 0 60.13 m³·mol^-1 22.63 Å³ 2 1 Yes No Yes No DB08842 203.2 0 3 5 5 0 1.1 6 0.355 mg/mL -4.4 -2.9 4.09 -7 0 3 0 66.43 Å² 6 72.64 m³·mol^-1 20.89 Å³ 0 1 Yes No No No DB09205 279.4 0 1 7 4 1 3.1 7 0.406 mg/mL 3.2 -2.8 8.79 1 3 0 38.77 Å² 7 80.9 m³·mol^-1 32.39 Å³ 1 1 Yes Yes Yes No DB00657 167.3 1 0 1 1 2 2.5 1 0.124 mg/mL 2.37 -3.1 10.88 1 1 1 12.03 Å² 1 51.83 m³·mol^-1 20.74 Å³ 2 1 Yes Yes Yes No DB00634 214.2 2 3 3 5 1 -0.0 2 4.21 mg/mL -0.26 -1.7 4.3 2.14 -1 4 2 89.26 Å² 1 52.48 m³·mol^-1 20.49 Å³ 1 1 Yes Yes No No DB01577 149.2 1 0 3 1 1 2.1 3 0.928 mg/mL 2.24 -2.2 10.21 1 1 1 12.03 Å² 3 48.48 m³·mol^-1 18.04 Å³ 1 1 Yes No Yes No 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 DB00417 350.4 2 4 7 7 3 1.4 5 0.454 mg/mL 0.76 -2.9 3.39 -4.9 -1 5 2 95.94 Å² 5 85.77 m³·mol^-1 34.37 Å³ 3 1 Yes Yes No No DB11699 284.4 0 1 3 4 4 3.1 3 1.33 mg/mL 2.63 -2.3 12.18 9.34 1 2 1 45.33 Å² 3 81.5 m³·mol^-1 31.35 Å³ 4 1 Yes Yes 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 DB01147 435.9 2 5 6 8 4 2.5 4 0.0532 mg/mL 2.3 -3.9 3.75 -0.41 -1 5 2 112.74 Å² 4 106.64 m³·mol^-1 41.64 Å³ 4 1 Yes Yes No No DB09394 98.0 3 4 3 4 0 -2.0 0 -1 1.8 -2 4 3 77.76 Å² 0 14.65 m³·mol^-1 5.81 Å³ 0 1 Yes No No No DB08944 244.4 0 1 5 2 1 3.5 6 0.0672 mg/mL 3.63 -3.6 8.73 1 2 0 27.03 Å² 5 77.25 m³·mol^-1 29.31 Å³ 1 1 Yes Yes Yes No DB01059 319.3 1 3 2 6 3 1.0 2 1.01 mg/mL -0.92 -2.5 5.77 8.68 0 6 2 72.88 Å² 3 85.48 m³·mol^-1 32.26 Å³ 3 1 Yes No No No DB12710 339.5 0 0 4 3 4 3.9 4 0.0601 mg/mL 3.78 -3.8 8.41 1 3 0 9.72 Å² 4 105 m³·mol^-1 39.53 Å³ 4 1 Yes Yes Yes No DB00627 123.1 1 3 2 3 1 0.3 1 83.1 mg/mL -0.17 -0.17 2.79 4.19 -1 3 1 50.19 Å² 1 31.16 m³·mol^-1 11.3 Å³ 1 1 Yes No No No DB09097 395.6 2 3 8 6 3 3.0 7 0.154 mg/mL 2.5 -3.4 10.2 8.22 1 5 2 72.88 Å² 5 109.66 m³·mol^-1 44.11 Å³ 3 1 Yes Yes No No DB00869 324.4 2 4 3 6 2 0.4 3 0.699 mg/mL -0.15 -2.7 8.18 7.14 1 5 2 106.33 Å² 3 72.46 m³·mol^-1 31.55 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 DB09282 242.2 1 2 5 8 2 1.5 4 13.3 mg/mL -1 -1.4 9.94 -3.2 1 5 0 77.91 Å² 4 76.99 m³·mol^-1 23.94 Å³ 2 1 Yes No No No DB06714 155.3 1 0 3 1 1 3.3 3 0.0904 mg/mL 2.7 -3.2 10.61 1 1 1 12.03 Å² 3 49.54 m³·mol^-1 20.27 Å³ 1 1 Yes No Yes No DB11110 189.1 1 7 3 7 0 1.7 5 6.34 mg/mL -1.3 -1.8 3.05 -4.2 -3 7 1 140.62 Å² 10 68.14 m³·mol^-1 14.25 Å³ 0 1 Yes No No No DB05245 249.3 2 4 3 6 2 0.3 3 7.87 mg/mL 0.39 -1.7 6.99 2.01 -1 6 1 95.17 Å² 2 63.4 m³·mol^-1 24.1 Å³ 2 1 Yes Yes No No DB06778 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 DB11248 195.1 5 7 9 7 0 -2.4 5 40.0 mg/mL -3.4 -1.1 3.39 -3 -1 7 5 141.28 Å² 10 49.11 m³·mol^-1 16.62 Å³ 0 1 Yes No No No DB00595 460.4 7 9 8 11 4 -0.9 1 1.4 mg/mL -4.5 -2.5 2.84 7.41 0 10 7 201.85 Å² 2 115.4 m³·mol^-1 43.22 Å³ 4 0 No No No No DB01053 334.4 2 4 6 6 3 1.3 4 0.285 mg/mL 1.08 -3.1 3.53 -2.6 -1 4 2 86.71 Å² 4 84.53 m³·mol^-1 33.54 Å³ 3 1 Yes Yes No No DB01638 182.2 6 6 11 6 0 -3.6 5 229.0 mg/mL -3.7 0.1 12.59 -3 0 6 6 121.38 Å² 5 38.4 m³·mol^-1 17.12 Å³ 0 1 No No No No DB09377 237.3 1 2 8 5 1 0.7 7 0.22 mg/mL -3.8 -3.1 12.52 -6.5 1 2 1 59.28 Å² 7 62.93 m³·mol^-1 24.88 Å³ 1 1 Yes No No No DB12865 1048.3 18 10 48 31 0 -9.1 40 0.132 mg/mL -11 -3.9 -1.3 12.57 4 23 22 557.71 Å² 36 303.63 m³·mol^-1 108.23 Å³ 0 0 No No No No DB00356 169.6 0 1 0 3 2 3.1 0 2.96 mg/mL 1.94 -1.8 9.39 -2.2 0 2 1 38.33 Å² 0 41.07 m³·mol^-1 14.94 Å³ 2 1 Yes No Yes No DB09382 304.1 1 3 3 4 1 2.3 3 0.324 mg/mL 1.45 -3 2.65 -1.7 -1 3 1 69.23 Å² 3 70.32 m³·mol^-1 22.44 Å³ 1 1 Yes Yes No No DB00104 1019.2 12 10 22 20 5 0.9 17 0.0122 mg/mL -1.4 -4.9 11.4 10.17 2 12 13 332.22 Å² 17 269.77 m³·mol^-1 107.65 Å³ 5 0 No No No Yes DB00292 244.3 0 2 5 4 2 2.5 5 0.477 mg/mL 2.5 -2.7 4.54 0 2 0 44.12 Å² 5 69.59 m³·mol^-1 26.43 Å³ 2 1 Yes Yes No No DB00161 117.1 1 2 1 3 0 -1.1 2 214.0 mg/mL -2 0.26 2.72 9.6 0 3 2 63.32 Å² 2 29.49 m³·mol^-1 12.19 Å³ 0 1 Yes No No No DB01214 309.4 2 2 9 5 1 2.4 8 0.173 mg/mL 2.74 -3.2 14.09 9.67 1 4 2 67.79 Å² 8 86.63 m³·mol^-1 35.85 Å³ 1 1 Yes Yes No No DB12911 223.3 0 2 8 4 1 1.8 8 6.1 mg/mL 2.04 -1.6 3.24 0 3 0 48.42 Å² 8 60.84 m³·mol^-1 25.03 Å³ 1 1 Yes Yes No No DB00309 753.9 4 5 10 12 9 3.7 7 0.07 mg/mL 2.79 -4 11.34 8.68 2 9 5 164.82 Å² 7 210.32 m³·mol^-1 81.39 Å³ 9 1 No No No Yes DB00189 144.6 1 1 4 1 0 1.5 3 0.143 mg/mL 1.62 -3 12.88 -3.7 0 1 1 20.23 Å² 2 38.64 m³·mol^-1 14.77 Å³ 0 1 Yes No Yes No 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 DB14182 216.0 2 6 4 7 0 1.6 2 4.68 mg/mL -3.7 -1.7 -2.3 -2 6 0 123.63 Å² 2 10.01 m³·mol^-1 11.06 Å³ 0 1 Yes No No No DB13277 518.1 1 2 4 3 3 5.4 3 0.0139 mg/mL 5.87 -4.6 5.61 -3 -1 2 1 50.44 Å² 3 103.85 m³·mol^-1 39.84 Å³ 3 0 No No No No DB04865 545.6 2 4 13 10 5 2.0 11 0.108 mg/mL 1.88 -3.7 12.09 9.42 1 8 2 123.99 Å² 11 142.07 m³·mol^-1 57.62 Å³ 5 0 No No No Yes DB13943 412.6 0 2 5 3 5 6.3 5 0.000437 mg/mL 6.11 -6 18.52 -4.8 0 2 0 43.37 Å² 5 119.36 m³·mol^-1 49.87 Å³ 5 1 No No No No DB13381 344.1 0 5 1 10 4 0.4 2 0.0541 mg/mL -1.5 -3.9 1.12 -7 -1 5 0 119.03 Å² 2 71.6 m³·mol^-1 26.41 Å³ 4 1 Yes No No No DB06292 408.9 4 4 10 6 3 2.3 6 0.173 mg/mL 2.11 -3.4 12.57 -3 0 6 4 99.38 Å² 6 104.93 m³·mol^-1 42.36 Å³ 3 1 Yes Yes No Yes DB06154 316.1 0 8 8 16 0 1.4 12 0.133 mg/mL 0.055 -3.4 -5.5 0 12 0 209.48 Å² 12 54.49 m³·mol^-1 22.79 Å³ 0 0 No Yes No No DB12808 459.6 2 3 10 5 4 6.2 8 0.000945 mg/mL 5.15 -5.7 3.97 4.75 -1 5 2 70 Å² 8 136.98 m³·mol^-1 53.11 Å³ 4 1 No No No Yes DB00768 337.4 1 2 6 4 3 0.8 5 0.0313 mg/mL 0.75 -4 3.78 9.76 0 4 1 49.77 Å² 5 109.55 m³·mol^-1 37.44 Å³ 3 1 Yes Yes No No DB08903 555.5 1 2 9 4 5 7.2 8 0.000193 mg/mL 7.13 -6.5 13.61 8.91 1 4 1 45.59 Å² 8 154.02 m³·mol^-1 57.29 Å³ 5 0 No No No Yes DB09125 189.1 1 7 3 7 0 1.7 5 39.4 mg/mL -1.3 -0.89 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 DB00156 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 11.08 Å³ 0 1 Yes No No No DB00114 247.1 3 6 7 7 1 -1.0 4 5.7 mg/mL -2.1 -1.6 1.68 4.11 -2 6 3 116.95 Å² 4 54.75 m³·mol^-1 20.9 Å³ 1 1 Yes No No No DB13155 340.3 5 6 8 9 3 -2.3 3 10.3 mg/mL -1.1 -1.5 8.12 -3 0 8 5 145.91 Å² 3 77.65 m³·mol^-1 31.4 Å³ 3 1 Yes No No No DB11184 622.5 6 11 18 15 5 -3.0 12 0.0413 mg/mL -4 -4.2 1.51 7.22 -3 13 6 231.67 Å² 12 152.64 m³·mol^-1 59.23 Å³ 5 0 No No No Yes DB14644 474.5 3 7 10 8 4 1.6 7 0.0264 mg/mL 1.83 -4.2 3.66 -2.9 -1 7 3 138.2 Å² 7 123.09 m³·mol^-1 49.87 Å³ 4 1 Yes Yes No Yes DB00669 295.4 1 2 6 5 2 1.2 6 0.127 mg/mL 0.74 -3.4 11.24 9.54 1 3 2 65.2 Å² 5 82.08 m³·mol^-1 32.31 Å³ 2 1 Yes Yes No No DB12767 312.3 7 8 14 10 1 -4.4 7 284.0 mg/mL -4.7 -0.04 11.98 -3 0 10 7 177.14 Å² 7 63.8 m³·mol^-1 28.06 Å³ 1 1 No No No No DB00655 270.4 1 2 1 2 4 3.5 0 0.00394 mg/mL 4.31 -4.8 10.33 -5.4 0 2 1 37.3 Å² 0 79.08 m³·mol^-1 31.27 Å³ 4 1 Yes Yes Yes No DB06689 282.5 1 2 16 2 0 7.2 15 6.78 4.99 -1 2 1 37.3 Å² 16 87.4 m³·mol^-1 37.09 Å³ 0 0 No No No No DB11181 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 29.79 Å³ 3 1 Yes Yes No No DB09350 338.4 0 0 13 5 2 3.6 13 0.00611 mg/mL 4.1 -4.7 -3.6 0 5 0 46.15 Å² 13 93.6 m³·mol^-1 40.43 Å³ 2 1 Yes Yes No No DB09300 360.5 1 2 9 5 4 2.5 8 0.00201 mg/mL -1.9 -5.3 15.15 -2.7 1 3 1 59.06 Å² 8 109.51 m³·mol^-1 39.82 Å³ 4 1 Yes No No Yes DB14507 189.1 1 7 3 7 0 1.7 5 194.0 mg/mL -1.3 -0.04 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 DB00468 324.4 1 2 5 4 4 2.8 4 0.334 mg/mL 2.51 -3 13.89 9.05 1 4 1 45.59 Å² 4 94.69 m³·mol^-1 35.96 Å³ 4 1 Yes Yes No No DB06717 614.4 2 5 9 10 4 2.7 9 0.00632 mg/mL 2.4 -5 1.02 5.69 -2 9 3 123.93 Å² 9 138.63 m³·mol^-1 49.92 Å³ 4 1 No No No Yes DB00599 242.3 2 2 4 4 1 2.6 4 0.0398 mg/mL 2.78 -3.8 7.2 -3 0 2 2 58.2 Å² 4 65.99 m³·mol^-1 25.7 Å³ 1 1 Yes Yes No No DB13783 415.8 1 4 9 7 3 3.9 8 0.00229 mg/mL 3.15 -5.3 3.26 -2.3 -1 5 1 94.83 Å² 7 105.66 m³·mol^-1 41.23 Å³ 3 1 Yes Yes No Yes 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 DB12329 558.6 6 8 10 12 5 0.8 4 0.838 mg/mL -3.5 -2.8 2.96 9 -1 10 6 193.73 Å² 5 144.16 m³·mol^-1 53.6 Å³ 5 0 No No No No DB00324 376.5 2 4 3 4 4 2.0 1 0.0166 mg/mL 2.42 -4.4 12.65 -3.4 0 4 2 74.6 Å² 1 100.87 m³·mol^-1 40.05 Å³ 4 1 Yes Yes No No DB00142 147.1 2 4 4 5 0 -2.6 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 13.32 Å³ 0 1 Yes No No No DB00905 415.6 4 4 16 5 2 2.8 12 0.0187 mg/mL 2.63 -4.4 14.35 -1.3 0 4 4 89.79 Å² 12 122.83 m³·mol^-1 48.24 Å³ 2 1 Yes Yes No No DB13323 131.4 0 0 0 0 0 2.6 0 1.96 mg/mL 2.18 -1.8 0 0 0 0 Å² 0 35.18 m³·mol^-1 9.59 Å³ 0 1 Yes No Yes No DB00871 225.3 4 3 7 4 1 0.9 4 5.84 mg/mL 0.44 -1.6 8.86 9.76 1 4 4 72.72 Å² 4 63.04 m³·mol^-1 24.78 Å³ 1 1 Yes Yes No No DB00203 474.6 0 5 7 10 4 2.8 7 0.46 mg/mL 1.87 -3 11.14 5.99 0 8 1 109.13 Å² 6 139.44 m³·mol^-1 51.18 Å³ 4 1 Yes No No Yes DB14033 309.3 1 4 4 7 2 1.2 3 0.136 mg/mL 0.72 -3.4 18.1 1.61 0 5 1 106.5 Å² 2 77.48 m³·mol^-1 30.24 Å³ 2 1 Yes Yes No No DB00436 421.4 3 4 3 7 3 2.2 4 0.214 mg/mL 1.7 -3.3 9.04 -3.1 0 5 3 118.36 Å² 4 93.68 m³·mol^-1 36.92 Å³ 3 1 Yes Yes No No DB11994 368.3 1 6 6 8 3 1.9 5 0.0407 mg/mL 1.79 -4 3.37 -6.8 -1 6 1 124.04 Å² 5 90.67 m³·mol^-1 35.37 Å³ 3 1 Yes Yes No No DB14658 561.5 2 5 23 8 1 8.8 21 9.51e-05 mg/mL 7.8 -6.8 9.07 -3.4 0 5 2 118.77 Å² 22 145.79 m³·mol^-1 61.7 Å³ 1 0 No No No No DB00906 375.5 1 2 7 3 3 2.6 6 0.0211 mg/mL 2.6 -4.2 4.14 9.26 0 3 1 40.54 Å² 6 115.32 m³·mol^-1 41.7 Å³ 3 1 Yes Yes No Yes DB00338 345.4 0 3 3 6 3 2.1 5 0.359 mg/mL 2.43 -3 9.29 4.77 0 5 1 77.1 Å² 5 93.66 m³·mol^-1 37.45 Å³ 3 1 Yes Yes No No DB00371 218.3 2 2 8 6 0 0.9 8 2.47 mg/mL 0.93 -2 15.17 0 2 2 104.64 Å² 8 53.04 m³·mol^-1 22.65 Å³ 0 1 Yes Yes No No DB00784 241.3 2 2 4 3 2 4.2 3 0.0137 mg/mL 5.4 -4.2 3.89 -1.6 -1 3 2 49.33 Å² 3 71.88 m³·mol^-1 26.22 Å³ 2 1 No Yes No No DB13136 240.2 0 2 1 2 3 3.1 1 0.0549 mg/mL 3.02 -3.6 4.19 -7.5 -1 2 0 34.14 Å² 1 65.45 m³·mol^-1 23.35 Å³ 3 1 Yes Yes Yes No DB00897 343.2 0 2 1 4 4 3.8 1 0.0183 mg/mL 2.89 -4.3 18.08 4.32 0 3 0 43.07 Å² 1 103.68 m³·mol^-1 34.19 Å³ 4 1 Yes Yes No No DB00601 337.3 1 2 5 7 3 0.6 4 1.44 mg/mL 0.64 -2.4 14.45 -0.66 0 5 1 71.11 Å² 4 84.47 m³·mol^-1 34.06 Å³ 3 1 Yes Yes No No DB00419 219.3 4 4 8 5 1 -0.6 4 331.0 mg/mL -1.2 0.18 12.9 8.49 1 5 4 84.16 Å² 4 55.74 m³·mol^-1 23.99 Å³ 1 1 Yes No No No DB11705 777.1 7 8 18 11 1 -1.4 10 0.595 mg/mL -1.4 -3.1 11.73 -3 0 8 7 179.66 Å² 10 138.29 m³·mol^-1 55.44 Å³ 1 0 No No No No DB00809 284.4 1 3 8 4 2 1.4 6 0.375 mg/mL 1.38 -2.9 15.18 5.02 0 3 1 53.43 Å² 6 82.53 m³·mol^-1 29.78 Å³ 2 1 Yes Yes No No DB08905 302.4 1 3 1 3 4 2.8 0 0.0578 mg/mL 3.41 -3.7 9.21 -3.7 0 3 1 54.37 Å² 0 85.57 m³·mol^-1 34.07 Å³ 4 1 Yes Yes No No DB06712 385.4 1 5 6 9 2 2.7 5 0.0124 mg/mL 2.24 -4.5 -0.57 0 6 1 134.24 Å² 7 101.8 m³·mol^-1 37.54 Å³ 2 1 Yes Yes No No DB00495 267.2 1 3 4 9 2 2.3 3 16.3 mg/mL -0.3 -1.2 9.96 -3 0 6 2 108.3 Å² 3 61.7 m³·mol^-1 24.93 Å³ 2 1 Yes Yes No No DB06403 378.4 1 4 8 6 3 3.8 7 0.05 mg/mL 3.5 -3.9 3.59 2.48 -1 6 1 81.54 Å² 7 104.17 m³·mol^-1 38.86 Å³ 3 1 Yes Yes No Yes DB01105 279.8 0 0 5 1 2 5.4 5 0.00094 mg/mL 5.2 -5.5 9.77 1 1 0 3.24 Å² 5 83.92 m³·mol^-1 32.9 Å³ 2 1 No Yes Yes No DB13657 313.3 1 3 7 6 2 2.2 6 0.0141 mg/mL 2.48 -4.4 14.66 -4.4 0 3 1 81.7 Å² 6 83.86 m³·mol^-1 31.93 Å³ 2 1 Yes Yes No No DB01337 572.9 0 2 6 6 6 6.5 6 3.08e-06 mg/mL -3.3 -8.3 -6.7 2 2 0 52.6 Å² 6 185.22 m³·mol^-1 69.44 Å³ 6 1 No No No Yes DB14649 434.5 2 5 6 6 4 2.0 4 0.0164 mg/mL 2.12 -4.4 12.44 -3.4 0 5 2 100.9 Å² 4 111.64 m³·mol^-1 45.02 Å³ 4 1 Yes Yes No No DB00686 602.5 6 14 16 21 2 -5.5 10 3.49 mg/mL -11 -2.2 -2.9 -3.6 -4 17 6 322.55 Å² 10 96.38 m³·mol^-1 46.17 Å³ 2 0 No No No No DB00754 204.2 1 2 2 4 2 1.2 2 2.38 mg/mL 1.07 -1.9 11.29 -8.4 0 2 1 49.41 Å² 2 55.05 m³·mol^-1 20.68 Å³ 2 1 Yes Yes No No DB00928 244.2 4 6 5 9 2 -1.3 2 12.1 mg/mL -3.1 -1.3 12.55 -0.38 0 8 4 140.97 Å² 2 52.19 m³·mol^-1 21.5 Å³ 2 1 Yes No No No DB06148 264.4 0 0 0 2 4 3.3 0 0.232 mg/mL 3.83 -3.1 6.92 0 2 0 6.48 Å² 0 84.5 m³·mol^-1 30.76 Å³ 4 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 DB01174 232.2 2 3 2 5 2 1.2 2 0.276 mg/mL 1.41 -2.9 8.14 0 3 2 75.27 Å² 2 59.75 m³·mol^-1 22.61 Å³ 2 1 Yes Yes No No DB04822 335.5 0 1 13 4 1 3.9 13 0.0158 mg/mL 4.43 -4.3 9.41 1 3 0 38.77 Å² 13 98.97 m³·mol^-1 39.35 Å³ 1 1 Yes Yes No No DB00631 303.7 3 5 4 8 3 0.0 2 4.89 mg/mL -0.29 -1.8 12.71 1.3 0 7 3 119.31 Å² 2 67 m³·mol^-1 26.06 Å³ 3 1 Yes Yes No No DB00564 236.3 1 1 1 3 3 2.7 0 0.152 mg/mL 2.77 -3.2 15.96 -3.8 0 1 1 46.33 Å² 0 71.89 m³·mol^-1 25 Å³ 3 1 Yes Yes No No DB04825 329.5 1 0 8 1 3 5.9 8 3.54e-05 mg/mL 6.12 -7 10.48 1 1 1 12.03 Å² 8 107.09 m³·mol^-1 39.76 Å³ 3 1 No No Yes Yes DB00586 296.1 2 2 5 3 2 4.1 4 0.00447 mg/mL 4.26 -4.8 4 -2.1 -1 3 2 49.33 Å² 4 75.46 m³·mol^-1 27.93 Å³ 2 1 Yes Yes No No DB00359 250.3 2 4 3 6 2 0.3 3 0.601 mg/mL 0.39 -2.6 6.99 2.01 -1 5 2 97.97 Å² 2 64.2 m³·mol^-1 24.39 Å³ 2 1 Yes Yes No No DB11855 597.7 2 3 13 9 5 4.0 11 0.00721 mg/mL 3.81 -4.9 12.74 8.65 2 6 2 108.21 Å² 11 174.84 m³·mol^-1 66.92 Å³ 5 0 No No No Yes DB01143 214.2 4 3 9 5 0 -4.4 7 18.7 mg/mL -3.7 -1.1 2.06 10.71 0 5 4 95.58 Å² 7 51.28 m³·mol^-1 21.01 Å³ 0 1 Yes No No No DB06782 124.2 1 1 5 1 0 0.1 2 2.76 mg/mL 0.21 -1.6 9.58 -2.8 0 1 3 20.23 Å² 2 32.91 m³·mol^-1 12.88 Å³ 0 1 Yes No Yes No DB09267 338.2 0 9 4 10 1 4.2 8 2.17 mg/mL 0.27 -2.5 1.63 -4 10 0 187.55 Å² 8 116.34 m³·mol^-1 27.91 Å³ 1 1 No No No No 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 DB12377 348.4 3 5 6 10 3 -3.5 4 2.91 mg/mL -3.1 -2.1 -2 10.03 0 6 3 128.28 Å² 4 77.54 m³·mol^-1 32.83 Å³ 3 1 Yes No No No DB00952 335.5 1 2 5 5 3 1.9 5 0.114 mg/mL 1.44 -3.5 11.55 9.18 1 3 2 65.2 Å² 4 94.26 m³·mol^-1 38 Å³ 3 1 Yes Yes No No DB00280 339.5 1 2 8 4 2 3.2 8 0.0493 mg/mL 3.47 -3.8 16.19 10.42 1 3 1 59.22 Å² 8 102.3 m³·mol^-1 38.82 Å³ 2 1 Yes Yes No No DB00426 321.3 1 5 9 9 2 0.0 9 1.32 mg/mL -0.48 -2.4 16.7 5.05 0 6 1 122.22 Å² 9 81.54 m³·mol^-1 32.83 Å³ 2 1 Yes No No No DB01495 188.2 0 1 1 3 2 3.5 1 47.4 mg/mL 1.22 -0.6 0.49 0 2 0 23.55 Å² 3 56.42 m³·mol^-1 20.4 Å³ 2 1 No No Yes No DB06636 717.8 2 7 17 13 5 4.1 16 0.00516 mg/mL 0.52 -5.2 12.57 6.45 1 9 2 159.37 Å² 15 193.86 m³·mol^-1 71.63 Å³ 5 0 No No No Yes DB11633 437.5 1 5 7 6 4 3.5 7 0.0162 mg/mL 4.14 -4.4 12.59 2.32 0 5 1 87.62 Å² 6 123.94 m³·mol^-1 42.74 Å³ 4 1 Yes Yes No Yes DB11093 189.1 1 7 3 7 0 1.7 5 4.12 mg/mL -1.3 -2.1 3.05 -4.2 -3 7 1 140.62 Å² 10 68.14 m³·mol^-1 14.23 Å³ 0 1 Yes No No No DB00350 209.2 2 2 1 6 2 -0.1 1 19.9 mg/mL 0.00079 -1 17.62 1.69 0 5 2 95.11 Å² 1 60.42 m³·mol^-1 21.97 Å³ 2 1 Yes Yes No No DB01179 414.4 1 2 5 8 5 2.1 4 0.114 mg/mL 1.62 -3.6 14.02 -3.2 0 7 1 92.68 Å² 4 103.9 m³·mol^-1 41.71 Å³ 5 1 Yes Yes No No DB00790 368.5 2 4 11 7 2 0.4 9 1.22 mg/mL 0.63 -2.5 3.79 5.48 -1 5 2 95.94 Å² 9 95.69 m³·mol^-1 39.99 Å³ 2 1 Yes Yes No No DB00347 143.1 0 2 0 4 1 0.3 0 212.0 mg/mL 0.5 0.17 0 2 0 46.61 Å² 0 33.2 m³·mol^-1 13.59 Å³ 1 1 Yes No No No DB06804 616.8 1 1 36 10 1 4.6 35 0.000214 mg/mL 4.82 -6.5 15.12 -2.7 0 10 1 103.3 Å² 35 169.01 m³·mol^-1 77.07 Å³ 1 0 No No No No DB08934 529.5 2 5 12 12 3 3.2 11 0.824 mg/mL 1.28 -2.8 9.7 -3.9 0 6 3 152.73 Å² 11 121.59 m³·mol^-1 49.89 Å³ 3 0 No No No Yes DB01440 104.1 2 3 5 3 0 -0.6 3 494.0 mg/mL -0.51 0.68 4.44 -2.4 -1 3 2 57.53 Å² 3 23.8 m³·mol^-1 10.17 Å³ 0 1 Yes No No No DB08949 810.7 0 12 18 18 7 3.2 18 0.0174 mg/mL 3.88 -4.7 4.02 0 12 0 235.14 Å² 18 201.77 m³·mol^-1 76.08 Å³ 7 0 No No No Yes DB09139 192.0 5 7 7 7 0 -3.8 2 13.5 mg/mL -2 -1.2 0.75 -5 -3 7 5 135.29 Å² 2 29.72 m³·mol^-1 11.94 Å³ 0 1 Yes No No No DB00872 498.6 1 3 6 6 6 5.6 4 0.00175 mg/mL 5.44 -5.5 11.14 6.23 0 3 2 78.09 Å² 4 150.83 m³·mol^-1 55.51 Å³ 6 1 No No No No DB00597 401.4 1 7 6 11 1 -5.5 8 11.2 mg/mL -7.5 -1.8 0.76 10 -1 11 1 153.58 Å² 8 133.55 m³·mol^-1 39.42 Å³ 1 0 No No No No DB00849 246.3 1 3 2 5 2 1.4 2 0.71 mg/mL 1.63 -2.5 8.4 0 3 1 66.48 Å² 2 64.64 m³·mol^-1 24.62 Å³ 2 1 Yes Yes No No DB00376 301.5 1 1 6 2 3 4.5 5 0.00314 mg/mL 4.23 -5 13.84 9.32 1 2 1 23.47 Å² 5 93.21 m³·mol^-1 36.73 Å³ 3 1 Yes Yes Yes No DB09484 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 DB09330 499.6 2 3 11 9 4 3.7 9 0.0224 mg/mL 4.49 -4.4 13.64 8.87 1 7 2 87.55 Å² 10 150.32 m³·mol^-1 56.84 Å³ 4 1 Yes No No Yes 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 DB00316 151.2 2 2 3 3 1 0.7 1 4.15 mg/mL 0.91 -1.6 9.46 -4.4 0 2 2 49.33 Å² 1 42.9 m³·mol^-1 15.52 Å³ 1 1 Yes No No No DB00973 409.4 2 3 8 4 4 3.9 6 0.00846 mg/mL 4.56 -4.7 9.48 -3 0 3 2 60.77 Å² 6 108.86 m³·mol^-1 41.65 Å³ 4 1 Yes Yes No Yes DB01069 284.4 0 0 3 2 3 4.2 3 0.0245 mg/mL 4.29 -4.1 9.05 1 2 0 6.48 Å² 3 88.5 m³·mol^-1 32.38 Å³ 3 1 Yes Yes 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 DB00716 371.3 2 6 7 8 3 2.5 5 0.0459 mg/mL 2.5 -3.9 2.28 -4.2 -2 8 2 121.21 Å² 5 98.09 m³·mol^-1 36.95 Å³ 3 1 Yes Yes No No DB01086 165.2 1 1 3 3 1 1.4 3 2.85 mg/mL 1.5 -1.8 2.78 0 2 1 52.32 Å² 3 47.53 m³·mol^-1 17.46 Å³ 1 1 Yes Yes No No DB00540 263.4 1 0 3 1 3 3.9 3 0.000874 mg/mL 4.43 -5.5 10.47 1 1 1 12.03 Å² 3 96.21 m³·mol^-1 31.87 Å³ 3 1 Yes Yes Yes No DB04820 298.3 3 3 9 6 2 0.6 7 0.0873 mg/mL 0.39 -3.5 13.65 3.41 0 4 3 83.12 Å² 7 93.91 m³·mol^-1 32.07 Å³ 2 1 Yes Yes No No DB00225 576.7 5 3 2 13 7 -0.0 0 5.21 mg/mL -8.7 -2.1 1.02 8.34 -2 11 2 188.31 Å² 16 132.4 m³·mol^-1 40.47 Å³ 0 0 No No No No DB13156 268.2 3 6 5 9 3 -0.8 2 13.8 mg/mL -2.5 -1.3 8.93 0.58 0 7 4 129.2 Å² 14 61.33 m³·mol^-1 24.6 Å³ 6 0 No No No Yes DB09151 274.3 2 2 3 3 3 3.7 2 0.0135 mg/mL 3.45 -4.3 9.23 2.89 0 3 2 45.15 Å² 2 84.62 m³·mol^-1 28.19 Å³ 3 1 Yes Yes No No DB09054 415.4 1 5 5 8 5 4.9 5 0.0255 mg/mL 3.36 -4.2 9.86 4.27 0 6 2 99.16 Å² 5 116.83 m³·mol^-1 41.41 Å³ 5 1 Yes Yes No No DB00523 300.4 1 2 6 2 1 5.9 0 0.00477 mg/mL 5.01 -4.8 5 -1 2 1 37.3 Å² 5 97.79 m³·mol^-1 35.95 Å³ 1 1 No Yes Yes No DB00750 220.3 2 1 6 3 1 2.3 5 0.326 mg/mL 2.68 -2.8 13.51 8.82 1 2 2 41.13 Å² 5 67.86 m³·mol^-1 25.98 Å³ 1 1 Yes Yes No No DB12243 174.2 0 1 1 3 2 1.2 1 0.939 mg/mL 1.53 -2.3 13.45 -1.5 0 2 0 32.67 Å² 1 49.49 m³·mol^-1 18.61 Å³ 2 1 Yes Yes Yes No DB01452 369.4 0 2 4 6 5 2.2 4 0.266 mg/mL 1.55 -3.1 9.1 1 4 0 65.07 Å² 4 98.43 m³·mol^-1 38.19 Å³ 5 1 Yes Yes No No DB06762 245.3 2 2 5 5 1 2.7 7 0.136 mg/mL 1.94 -3.3 16.28 8.16 1 5 2 73.1 Å² 3 73.04 m³·mol^-1 27.31 Å³ 1 1 Yes Yes No No DB15617 506.5 12 12 23 16 2 -7.3 11 284.0 mg/mL -7.3 -0.25 11.86 -3.6 0 16 12 279.68 Å² 11 103.23 m³·mol^-1 47.86 Å³ 2 0 No No No No DB00675 371.5 0 0 8 2 3 7.1 8 0.00102 mg/mL 6.35 -5.6 8.76 1 2 0 12.47 Å² 8 128.43 m³·mol^-1 44.19 Å³ 3 1 No No Yes Yes DB05351 369.4 0 3 3 5 3 2.9 6 0.25 mg/mL 3.03 -3.2 9.35 4.16 0 4 1 67.87 Å² 6 87.61 m³·mol^-1 34.5 Å³ 3 1 Yes Yes No Yes DB09374 754.0 2 6 16 8 6 8.5 10 3.82e-05 mg/mL 6.05 -7.3 -0.94 2.66 -1 7 2 114.99 Å² 14 231.13 m³·mol^-1 87.2 Å³ 6 0 No No No Yes DB00830 177.2 1 0 1 2 2 1.3 1 2.44 mg/mL 1.79 -1.9 8.22 1 2 1 21.26 Å² 1 52.47 m³·mol^-1 20.1 Å³ 2 1 Yes Yes Yes No DB02959 220.2 2 3 3 5 2 -0.7 3 3.63 mg/mL -1.4 -1.8 2.15 9.18 0 4 4 99.34 Å² 3 58.18 m³·mol^-1 22.03 Å³ 2 1 Yes No No No DB09237 408.9 2 2 10 7 2 1.8 8 0.0074 mg/mL 1.64 -4.7 19.12 9.45 1 5 2 99.88 Å² 10 108.64 m³·mol^-1 42.11 Å³ 2 1 Yes Yes No No DB09280 452.4 2 4 7 7 5 4.4 5 0.00376 mg/mL 5.77 -5.1 4.17 3.5 -1 6 2 97.75 Å² 5 111.97 m³·mol^-1 44.12 Å³ 5 1 No No No No DB11157 226.2 2 3 2 3 3 3.2 0 0.184 mg/mL 4.24 -3.1 8.47 -5.6 0 3 2 57.53 Å² 0 64.27 m³·mol^-1 23.12 Å³ 3 1 Yes Yes No No DB00361 778.9 1 4 11 12 9 4.6 10 0.0122 mg/mL 4.65 -4.8 10.87 8.66 2 8 2 133.87 Å² 10 216.99 m³·mol^-1 84.31 Å³ 9 1 No No No Yes DB00300 519.4 1 6 17 15 2 1.6 17 0.712 mg/mL 2.65 -2.9 18.59 4.13 0 10 1 185.44 Å² 17 118.59 m³·mol^-1 49.18 Å³ 2 0 No No No No DB14483 175.1 4 5 6 6 1 -1.2 2 16.0 mg/mL -1.9 -1.4 4.36 -3 -1 5 3 110.05 Å² 4 47.58 m³·mol^-1 14.48 Å³ 2 1 Yes No No No DB00458 280.4 0 0 4 2 3 4.2 4 0.0664 mg/mL 4.28 -3.6 9.2 1 2 0 6.48 Å² 4 90.61 m³·mol^-1 33.39 Å³ 3 1 Yes Yes Yes No DB04840 175.2 1 0 1 3 2 0.7 1 0.842 mg/mL 1.07 -2.3 12.47 1 3 2 53.11 Å² 0 63.85 m³·mol^-1 19.48 Å³ 2 1 Yes Yes No No DB09413 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 DB06753 229.4 2 3 4 4 0 0.3 3 7.86 mg/mL 0.93 -1.5 1.17 -2 3 2 66.76 Å² 3 39.09 m³·mol^-1 15.74 Å³ 0 1 Yes No No No DB00195 307.4 2 1 12 4 2 2.5 11 0.0298 mg/mL 2.54 -4 14.09 9.67 1 4 2 50.72 Å² 11 88.64 m³·mol^-1 37.05 Å³ 2 1 Yes Yes No No DB01232 670.8 5 6 17 11 5 4.2 13 0.00247 mg/mL 3.16 -5.4 13.61 8.47 1 7 5 166.75 Å² 13 186.67 m³·mol^-1 73.76 Å³ 5 0 No No No Yes DB06204 221.3 1 1 6 2 1 3.5 5 0.78 mg/mL 2.96 -2.4 10.28 9.6 1 2 1 23.47 Å² 5 69.56 m³·mol^-1 26.58 Å³ 1 1 Yes Yes Yes No DB01041 258.2 1 4 1 6 3 0.1 1 2.55 mg/mL 0.016 -2 11.59 -6.4 0 4 1 83.55 Å² 1 64.32 m³·mol^-1 24.42 Å³ 3 1 Yes Yes No No DB00485 470.3 2 5 6 8 4 3.1 4 0.0296 mg/mL 2.91 -4.2 3.75 -0.71 -1 5 2 112.74 Å² 3 111.44 m³·mol^-1 42.86 Å³ 4 1 Yes Yes No No DB12483 480.5 2 3 9 12 5 -0.2 7 0.231 mg/mL 0.32 -3.3 10.15 6.88 1 11 2 139.79 Å² 7 132.78 m³·mol^-1 51.71 Å³ 5 1 No No No Yes DB01162 387.4 1 3 5 9 4 1.2 4 1.5 mg/mL 1.18 -2.4 19.93 7.24 1 8 1 103.04 Å² 4 105.18 m³·mol^-1 41.26 Å³ 4 1 Yes Yes No No DB11104 146.1 0 0 0 0 0 4.1 0 2.28 0 0 0 0 Å² 0 18.44 m³·mol^-1 7.11 Å³ 0 1 Yes No Yes No DB14596 467.0 1 4 8 7 4 4.1 7 0.00693 mg/mL 3.94 -4.8 14.88 -2.9 0 5 1 99.13 Å² 7 118.17 m³·mol^-1 48.43 Å³ 4 1 Yes Yes No Yes 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 DB11062 250.3 1 2 9 3 1 5.1 8 0.0238 mg/mL 5.35 -4 9.72 -4.3 0 2 1 46.53 Å² 8 72.21 m³·mol^-1 28.8 Å³ 1 1 No Yes No No DB13154 128.6 1 1 1 1 1 2.1 0 14.0 mg/mL 2.27 -0.96 8.96 -6.3 0 1 1 20.23 Å² 0 32.84 m³·mol^-1 12.02 Å³ 1 1 Yes No Yes No DB09083 468.6 0 1 10 7 4 -1.5 10 0.0202 mg/mL 2.72 -4.4 9.37 1 6 0 60.47 Å² 10 133.51 m³·mol^-1 54.56 Å³ 4 1 Yes No No Yes DB14655 360.5 0 2 3 3 4 5.3 3 0.000631 mg/mL 5.1 -5.8 -6.9 0 2 0 43.37 Å² 3 101.96 m³·mol^-1 43.19 Å³ 4 1 No Yes No No DB06414 435.3 2 4 4 7 3 4.4 6 0.0169 mg/mL 5.54 -4.4 12.49 4.13 0 6 2 120.64 Å² 4 111.87 m³·mol^-1 41.09 Å³ 3 1 No Yes No No DB00789 390.3 2 10 15 13 0 -5.8 16 7.86 mg/mL -6.3 -1.9 1.95 8.82 -3 13 2 204.71 Å² 16 118.96 m³·mol^-1 35.24 Å³ 0 0 No No No No DB01000 341.4 3 4 5 7 3 -1.8 3 1.9 mg/mL -1.9 -2.3 3.3 8.45 0 5 3 112.73 Å² 3 84.22 m³·mol^-1 34.81 Å³ 3 1 Yes No No No DB13995 189.1 1 7 3 7 0 1.7 5 7.6 mg/mL -1.3 -1.4 3.05 -4.2 -3 7 1 140.62 Å² 21 68.14 m³·mol^-1 14.23 Å³ 0 0 No No No No DB06796 636.4 6 14 21 18 2 -6.2 17 1.06 mg/mL -1.8 -2.8 1.38 -6.4 -4 16 6 286.5 Å² 17 164.24 m³·mol^-1 56.97 Å³ 2 0 No No No No DB00178 416.5 2 4 12 7 3 1.0 10 0.039 mg/mL 1.47 -4 3.75 5.2 -1 5 2 95.94 Å² 10 111.19 m³·mol^-1 44.79 Å³ 3 1 Yes Yes No Yes 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 DB01599 516.8 2 2 10 2 2 11.3 8 4.18e-05 mg/mL 10.57 -7.1 10.29 -5.1 0 2 2 40.46 Å² 8 159.26 m³·mol^-1 62.35 Å³ 2 0 No No No No DB00972 381.9 0 2 3 4 4 5.7 3 0.0092 mg/mL 4.04 -4.6 8.88 1 3 0 35.91 Å² 3 110.52 m³·mol^-1 41.54 Å³ 4 1 Yes Yes Yes No 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 DB01260 416.5 2 4 4 6 5 1.8 2 0.0594 mg/mL 1.9 -3.8 13.75 -2.9 0 6 2 93.06 Å² 2 112.06 m³·mol^-1 44.59 Å³ 5 1 Yes Yes No No DB09401 146.1 2 2 2 4 2 -1.6 0 1210.0 mg/mL -1.4 0.92 13.03 -3.5 0 4 2 58.92 Å² 0 31.38 m³·mol^-1 13.54 Å³ 2 1 Yes No No No DB00177 435.5 1 6 12 8 3 4.3 10 0.0234 mg/mL 5.27 -4.3 4.37 -0.11 -1 6 2 112.07 Å² 10 134.77 m³·mol^-1 47.27 Å³ 3 1 No No No Yes DB01203 309.4 4 3 9 5 2 0.8 6 2.25 mg/mL 0.87 -2.1 13.59 9.76 1 5 4 81.95 Å² 6 85.53 m³·mol^-1 34.63 Å³ 2 1 Yes Yes No No DB11359 124.1 1 1 2 2 1 1.5 1 67.4 mg/mL 1.51 -0.27 9.98 -4.9 0 2 1 29.46 Å² 1 34.5 m³·mol^-1 12.69 Å³ 1 1 Yes No Yes No DB00287 500.5 3 4 16 6 2 4.0 14 0.00759 mg/mL 3.84 -4.8 13.95 -2.9 0 5 3 96.22 Å² 14 127.86 m³·mol^-1 51.61 Å³ 2 0 No No No No DB14642 1056.2 13 12 23 25 4 -3.8 19 0.0497 mg/mL 2.28 -4.3 2.86 2 24 16 452.95 Å² 19 303.23 m³·mol^-1 106.45 Å³ 4 0 No No No Yes DB00257 344.8 0 1 4 2 4 5.4 4 0.00147 mg/mL 5.84 -5.4 6.62 0 1 0 17.82 Å² 4 103.76 m³·mol^-1 36.25 Å³ 4 1 No No Yes No DB00990 296.4 0 2 0 2 4 3.0 0 0.00683 mg/mL 3.87 -4.6 19.96 -5 0 2 0 34.14 Å² 0 89.03 m³·mol^-1 33.71 Å³ 4 1 Yes Yes Yes No DB08883 349.4 0 3 3 4 4 5.1 4 0.0056 mg/mL 4.11 -4.8 4.01 0 3 0 56.99 Å² 3 104.74 m³·mol^-1 38.03 Å³ 4 1 Yes Yes No No DB00255 268.4 2 2 6 2 2 5.5 4 0.0109 mg/mL 5.19 -4.4 8.63 -6.5 0 2 2 40.46 Å² 4 83.24 m³·mol^-1 30.69 Å³ 2 1 No Yes No No DB00369 279.2 4 6 9 9 1 -2.0 6 11.5 mg/mL -3.4 -1.4 1.19 2.15 -1 8 4 145.68 Å² 6 60.43 m³·mol^-1 24.44 Å³ 1 1 Yes No No No DB09348 72.1 0 1 0 2 1 -0.1 0 436.0 mg/mL -0.14 0.78 -7.1 0 1 0 26.3 Å² 0 15.55 m³·mol^-1 6.55 Å³ 1 1 Yes No Yes No DB01100 461.5 0 1 7 4 5 6.9 7 0.00173 mg/mL 5.83 -5.4 12.9 8.38 1 2 1 35.58 Å² 7 132.21 m³·mol^-1 50.04 Å³ 5 1 No No Yes Yes DB06153 295.4 0 0 0 1 4 3.7 0 0.00706 mg/mL 4.49 -4.6 7.98 1 1 0 3.24 Å² 0 101.1 m³·mol^-1 34.36 Å³ 4 1 Yes Yes Yes No DB00610 167.2 3 2 4 3 1 0.2 2 12.8 mg/mL -0.045 -1.1 9.03 9.68 1 3 3 66.48 Å² 2 46.89 m³·mol^-1 17.84 Å³ 1 1 Yes Yes No No 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 DB03088 129.1 2 3 2 4 1 -0.7 1 151.0 mg/mL -0.89 0.07 3.61 -1.8 -1 3 2 66.4 Å² 1 28.09 m³·mol^-1 11.56 Å³ 1 1 Yes No No No DB01126 528.5 2 2 3 4 5 6.5 4 0.000908 mg/mL 5.79 -5.8 12.56 2.17 0 2 2 58.2 Å² 4 127.9 m³·mol^-1 50.13 Å³ 5 0 No No No No DB09214 254.3 1 3 5 3 2 3.3 4 0.0213 mg/mL 3.61 -4.1 3.88 -7.5 -1 3 1 54.37 Å² 4 72.52 m³·mol^-1 26.88 Å³ 2 1 Yes Yes No No DB01229 853.9 4 9 18 15 7 3.3 14 0.00556 mg/mL 3.54 -5.2 10.36 -1 0 10 4 221.29 Å² 14 218.29 m³·mol^-1 87.17 Å³ 7 0 No No No Yes DB06795 186.2 2 2 2 4 1 -0.6 2 5.18 mg/mL -0.54 -1.6 10.27 9.24 1 3 2 86.18 Å² 2 46.69 m³·mol^-1 18.24 Å³ 1 1 Yes No No No DB00874 198.2 2 2 7 4 1 0.5 5 14.9 mg/mL 0.34 -1.1 13.62 -3 0 4 2 58.92 Å² 5 51.24 m³·mol^-1 20.59 Å³ 1 1 Yes Yes No No DB00949 238.2 2 2 7 6 1 0.6 7 0.742 mg/mL 0.68 -2.5 14.98 0 2 2 104.64 Å² 7 59.59 m³·mol^-1 23.52 Å³ 1 1 Yes Yes No No DB01413 480.6 2 5 7 11 4 1.3 5 0.0173 mg/mL -4.3 -4.5 3.25 4.06 0 8 2 150.04 Å² 7 141.98 m³·mol^-1 47.53 Å³ 4 1 Yes No No Yes DB09136 545.7 2 6 11 8 3 3.6 9 0.00094 mg/mL 2.05 -5.8 -2.5 5.33 -1 7 2 114.99 Å² 9 171.81 m³·mol^-1 58.06 Å³ 3 1 No No No Yes DB01367 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 20.25 Å³ 2 1 Yes Yes Yes No DB13955 496.7 0 2 14 4 4 9.4 14 1.16e-05 mg/mL 9.06 -7.6 -6.8 0 2 0 52.6 Å² 14 144.27 m³·mol^-1 61.85 Å³ 4 0 No No No Yes DB09093 478.9 6 8 7 10 4 0.6 1 0.259 mg/mL -2.9 -3.3 2.99 9.04 -1 9 6 181.62 Å² 2 118.99 m³·mol^-1 45.61 Å³ 4 1 No No No No DB11235 286.4 0 2 7 5 2 2.1 7 0.733 mg/mL 2.42 -2.6 8.62 1 5 0 41.49 Å² 7 86.19 m³·mol^-1 32.42 Å³ 2 1 Yes Yes No No DB01092 584.7 8 9 12 12 6 -1.9 4 4.61 mg/mL -2.8 -2.1 7.18 -2.9 0 11 8 206.6 Å² 4 140.83 m³·mol^-1 59.93 Å³ 6 0 No No No No DB04876 303.4 2 3 5 5 4 0.8 4 1.75 mg/mL -0.22 -2.2 14.71 9.03 1 4 2 76.36 Å² 3 82 m³·mol^-1 33.17 Å³ 4 1 Yes Yes No No DB00432 296.2 2 4 4 7 2 1.8 3 6.69 mg/mL -0.75 -1.6 7.6 -3 0 5 3 99.1 Å² 3 56.34 m³·mol^-1 23.07 Å³ 2 1 Yes No No No DB14544 446.6 2 5 9 6 4 3.0 7 0.00763 mg/mL 3.31 -4.8 13.75 -2.8 0 5 2 100.9 Å² 7 120.38 m³·mol^-1 50.08 Å³ 4 1 Yes Yes No Yes DB00180 434.5 2 4 4 6 5 1.5 2 0.0374 mg/mL 1.56 -4.1 13.73 -2.9 0 6 2 93.06 Å² 2 111.89 m³·mol^-1 44.67 Å³ 5 1 Yes Yes No No 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 DB00700 414.5 0 3 2 6 6 1.8 2 0.00903 mg/mL 2.33 -4.7 15.11 -4.2 0 4 0 82.2 Å² 2 106.68 m³·mol^-1 43.79 Å³ 6 1 Yes Yes No No DB00498 222.2 0 2 1 2 3 3.0 1 0.023 mg/mL 2.88 -4 4.88 -7.5 -1 2 0 34.14 Å² 1 65.23 m³·mol^-1 23.24 Å³ 3 1 Yes Yes Yes No DB01839 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 DB09120 305.4 2 2 11 4 1 3.5 9 0.00841 mg/mL 3.75 -4.6 9.93 -0.52 0 3 2 58.56 Å² 9 90.32 m³·mol^-1 35.34 Å³ 1 1 Yes Yes No No DB00651 254.2 2 5 5 8 2 0.0 3 14.3 mg/mL -1.9 -1.2 13.91 -0.97 0 5 2 98.9 Å² 3 62.09 m³·mol^-1 24.65 Å³ 2 1 Yes No No No DB00263 267.3 2 3 3 6 2 1.3 3 0.313 mg/mL 0.73 -2.9 5.8 2.17 -1 4 2 98.22 Å² 2 67.92 m³·mol^-1 26.93 Å³ 2 1 Yes Yes No No DB09563 104.2 1 1 3 2 0 -0.4 2 3.61 mg/mL -4.7 -1.6 13.97 -3.2 1 1 1 20.23 Å² 2 42.19 m³·mol^-1 12.57 Å³ 0 1 Yes No Yes No DB00482 381.4 1 3 3 5 3 3.4 4 0.00503 mg/mL 4.01 -4.9 10.7 -0.42 0 3 1 77.98 Å² 4 92.23 m³·mol^-1 35.2 Å³ 3 1 Yes Yes No No DB00801 352.7 0 1 2 3 3 4.3 3 0.0017 mg/mL 4.03 -5.3 18.88 2.33 0 2 0 32.67 Å² 3 85.26 m³·mol^-1 31.82 Å³ 3 1 Yes Yes Yes No DB08964 394.5 2 4 15 5 1 4.2 12 0.0176 mg/mL 4.71 -4.4 14.68 -1.1 0 4 2 83.83 Å² 13 113.05 m³·mol^-1 46.3 Å³ 1 1 Yes Yes No No DB14490 176.1 4 5 6 6 1 -1.2 2 125.0 mg/mL -1.9 -0.36 4.36 -3 -1 5 2 112.88 Å² 4 58.13 m³·mol^-1 14.09 Å³ 2 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 DB09571 149.2 1 0 3 1 1 2.1 3 0.928 mg/mL 2.24 -2.2 10.21 1 1 1 12.03 Å² 3 48.48 m³·mol^-1 18.09 Å³ 1 1 Yes No Yes No DB15594 831.0 3 6 17 10 6 8.2 15 3.46e-05 mg/mL 5.64 -7.4 -2.3 3.73 -1 9 1 141.91 Å² 15 258.32 m³·mol^-1 91.89 Å³ 6 0 No No No Yes DB09376 363.5 1 2 17 5 1 5.4 16 9.66e-05 mg/mL 0.16 -6.6 12.73 -6.5 1 2 1 59.28 Å² 16 104.34 m³·mol^-1 43.95 Å³ 1 1 Yes Yes No No DB15102 487.5 0 2 6 9 5 1.8 6 0.144 mg/mL 1.82 -3.5 13.88 5.9 0 6 1 83.16 Å² 6 125.32 m³·mol^-1 49.93 Å³ 5 1 Yes No No Yes 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 DB06787 317.5 1 1 5 3 3 3.1 4 0.000576 mg/mL -0.99 -5.8 13.51 4.95 1 2 1 23.47 Å² 4 108.16 m³·mol^-1 38.29 Å³ 3 1 Yes No Yes No DB06803 327.1 2 4 4 6 2 4.0 2 0.00799 mg/mL 3.91 -4.6 6.89 -4.4 -1 4 2 95.15 Å² 3 80.51 m³·mol^-1 28.47 Å³ 2 1 Yes Yes No No DB00959 374.5 3 5 5 5 4 2.1 2 0.109 mg/mL 1.56 -3.5 12.59 -2.9 0 5 3 94.83 Å² 2 103.04 m³·mol^-1 40.77 Å³ 4 1 Yes Yes No No DB04540 386.7 1 1 6 1 4 8.5 5 2.79e-05 mg/mL 7.11 -7.1 18.2 -1.4 0 1 1 20.23 Å² 5 120.62 m³·mol^-1 50.64 Å³ 4 1 No No Yes No DB00250 248.3 2 2 2 4 2 1.3 2 0.284 mg/mL 1.27 -2.9 2.39 0 4 2 86.18 Å² 2 68.99 m³·mol^-1 25.05 Å³ 2 1 Yes Yes No No DB06077 393.5 0 1 5 4 5 3.7 5 0.0805 mg/mL 3.59 -3.7 16.61 8.47 1 4 0 26.79 Å² 5 116.42 m³·mol^-1 44.27 Å³ 5 1 Yes Yes Yes No DB00989 250.3 0 1 6 4 1 2.2 5 2.04 mg/mL 2.41 -2.1 8.89 1 2 0 32.78 Å² 5 73.37 m³·mol^-1 28.53 Å³ 1 1 Yes Yes Yes No DB14520 188.1 1 7 3 7 0 1.7 5 0.503 mg/mL -1.3 -3.2 3.05 -4.2 -3 7 0 143.45 Å² 15 78.69 m³·mol^-1 13.97 Å³ 0 0 No No No No DB01021 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 31.97 Å³ 2 1 Yes Yes No No DB00233 153.1 3 3 3 4 1 0.9 1 11.8 mg/mL 0.83 -1.1 3.68 2.19 -1 4 3 83.55 Å² 1 40 m³·mol^-1 14.29 Å³ 1 1 Yes No No No DB01331 427.5 3 5 10 10 3 -0.8 7 0.195 mg/mL 0.29 -3.3 3.59 -3.8 -1 6 3 148.26 Å² 8 98.76 m³·mol^-1 39.46 Å³ 3 1 Yes Yes No Yes DB12127 594.7 2 7 10 13 5 0.0 9 0.283 mg/mL -0.4 -3.3 11.71 7.23 1 8 2 182.48 Å² 9 138.12 m³·mol^-1 58.76 Å³ 5 1 No No No Yes DB00243 427.5 2 2 11 7 3 2.7 9 0.11 mg/mL 2.83 -3.6 13.6 7.17 1 6 2 74.27 Å² 9 123.46 m³·mol^-1 47.22 Å³ 3 1 Yes Yes No Yes DB13125 591.5 2 4 15 7 3 7.7 12 0.000145 mg/mL 8.56 -6.6 3.02 -1.2 -1 6 2 97.75 Å² 13 157.53 m³·mol^-1 63.73 Å³ 3 0 No No No Yes DB14018 259.1 0 3 0 6 2 2.4 0 3.92 mg/mL 0.29 -1.8 5.58 -3 -1 3 1 69.3 Å² 0 52.56 m³·mol^-1 20.67 Å³ 2 1 Yes Yes No No DB06809 502.8 6 0 4 8 3 -0.0 4 0.0472 mg/mL -0.43 -4 10.54 4 8 6 78.66 Å² 4 155.01 m³·mol^-1 60.51 Å³ 3 0 No No No No DB00183 767.9 7 8 28 16 3 1.8 22 0.00261 mg/mL 1.05 -5.5 4 -1 8 8 250.91 Å² 22 200.04 m³·mol^-1 78.01 Å³ 3 0 No No No Yes DB11263 390.4 6 6 11 8 3 1.3 5 0.766 mg/mL 1.13 -2.7 8.6 -3 0 8 6 139.84 Å² 5 99.6 m³·mol^-1 40.19 Å³ 3 1 No Yes No No DB09090 511.5 0 0 10 5 4 5.3 10 3.42e-06 mg/mL 0.67 -8.2 17.16 -3.8 1 4 0 36.92 Å² 10 143.32 m³·mol^-1 54.41 Å³ 4 1 No No Yes Yes DB00918 335.5 0 2 6 5 3 1.9 6 0.121 mg/mL 1.52 -3.4 17.14 9.55 1 3 1 56.41 Å² 5 94.52 m³·mol^-1 37.01 Å³ 3 1 Yes Yes No No DB01114 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 DB13882 137.1 0 2 2 3 1 0.7 2 193.0 mg/mL 0.76 0.15 3.24 0 2 0 39.19 Å² 2 35.93 m³·mol^-1 13.23 Å³ 1 1 Yes No Yes No DB00146 400.6 2 2 8 2 3 6.1 5 0.0022 mg/mL 5.65 -5.3 18.38 -0.98 0 2 2 40.46 Å² 6 125.06 m³·mol^-1 50.32 Å³ 3 1 No No No Yes 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 DB00431 290.8 0 0 0 0 1 3.9 0 0.00547 mg/mL 4.35 -4.7 0 0 0 0 Å² 0 54.08 m³·mol^-1 23.08 Å³ 1 1 Yes No Yes No DB00848 204.3 0 0 1 2 3 1.8 1 1.44 mg/mL 2.36 -2.2 6.98 0 2 0 15.6 Å² 1 60.08 m³·mol^-1 22.35 Å³ 3 1 Yes Yes Yes No DB09209 398.5 1 1 5 6 6 1.5 4 0.489 mg/mL 1.14 -2.9 13.78 9.19 1 6 1 54.4 Å² 4 111.7 m³·mol^-1 43.76 Å³ 6 1 Yes Yes No No DB11328 294.5 1 3 12 4 0 5.1 11 0.0104 mg/mL 5.04 -4.4 -1.1 -1 3 1 63.6 Å² 11 77.77 m³·mol^-1 33.53 Å³ 0 0 No Yes No No DB00742 182.2 6 6 11 6 0 -3.6 5 229.0 mg/mL -3.7 0.1 12.59 -3 0 6 6 121.38 Å² 5 38.4 m³·mol^-1 17.04 Å³ 0 1 No No No No DB09124 340.5 0 2 1 2 4 4.0 1 0.00404 mg/mL 4.59 -4.9 19.18 -4.9 0 2 0 34.14 Å² 1 102.6 m³·mol^-1 40.37 Å³ 4 1 Yes Yes Yes No DB01244 366.5 0 0 10 3 3 5.3 10 0.00655 mg/mL 5.49 -4.8 9.16 1 3 0 15.71 Å² 10 115.12 m³·mol^-1 43.5 Å³ 3 1 No Yes Yes Yes DB13100 101.1 3 0 1 5 0 -1.8 2 1.81 mg/mL -1.5 -1.8 19.2 12.06 2 5 5 111.77 Å² 0 46.57 m³·mol^-1 9.4 Å³ 0 1 Yes No No No DB13749 195.1 5 7 9 7 0 -2.4 5 43.2 mg/mL -3.4 -0.98 3.39 -3 -1 7 5 141.28 Å² 10 49.11 m³·mol^-1 16.62 Å³ 0 1 Yes No No No DB00283 343.9 0 0 6 2 3 5.0 6 0.000405 mg/mL 4.92 -5.9 9.55 1 2 0 12.47 Å² 6 101.65 m³·mol^-1 39.06 Å³ 3 1 Yes Yes Yes Yes DB06211 420.5 5 6 9 10 3 -3.4 6 3.13 mg/mL -5.6 -2.1 3.34 9.51 0 8 5 162.06 Å² 6 99.88 m³·mol^-1 42.37 Å³ 3 1 Yes No No Yes DB09546 275.1 2 0 3 3 1 1.2 3 0.1 mg/mL 1.69 -3.4 11.75 1 3 3 61.9 Å² 4 68.61 m³·mol^-1 21.91 Å³ 2 1 No No No No DB11256 459.5 6 7 12 13 3 1.2 9 0.332 mg/mL -3.8 -3.1 3.5 3.54 -2 12 7 198.48 Å² 9 126.68 m³·mol^-1 46.56 Å³ 3 0 No No No Yes DB15465 403.5 0 1 4 5 6 4.0 4 3.71 9.36 1 4 0 48 Å² 4 114.96 m³·mol^-1 43.74 Å³ 6 1 Yes Yes No No DB14509 60.0 0 3 0 3 0 1.4 0 644.0 mg/mL 0.25 0.94 6.05 -1 3 0 63.19 Å² 0 31.17 m³·mol^-1 3.52 Å³ 0 1 Yes No No No DB00943 211.2 2 3 3 6 2 0.3 2 7.05 mg/mL -1.2 -1.5 14.67 0.18 0 5 2 88.15 Å² 2 52.24 m³·mol^-1 20.86 Å³ 2 1 Yes No No 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 DB00602 875.1 3 4 11 14 7 4.1 8 5.83 12.47 -3.4 0 13 3 170.06 Å² 15 230.33 m³·mol^-1 96.87 Å³ 14 0 No No No Yes DB12466 157.1 1 3 1 5 1 0.6 1 8.7 mg/mL 0.25 -1.3 9.39 -3.7 0 4 2 89.1 Å² 1 33.98 m³·mol^-1 12.12 Å³ 1 1 Yes No No No DB11127 129.0 2 3 2 3 0 -0.5 0 -1.3 11.93 0 3 2 57.53 Å² 0 19.69 m³·mol^-1 5.84 Å³ 0 1 Yes No No No DB11180 382.5 0 0 19 4 0 0.5 19 0.000664 mg/mL 1.14 -5.8 8.3 2 4 0 36.92 Å² 19 115.73 m³·mol^-1 45.62 Å³ 0 1 Yes Yes No No DB00539 406.0 0 0 9 2 3 7.2 9 0.000409 mg/mL 6.27 -6 8.76 1 2 0 12.47 Å² 9 133.41 m³·mol^-1 46.49 Å³ 3 1 No No Yes Yes DB00226 213.3 2 0 2 5 2 -0.0 3 1.93 mg/mL 0.62 -2 19.85 12.56 1 5 2 82.86 Å² 2 56.54 m³·mol^-1 23.23 Å³ 2 1 Yes Yes No No 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 DB13337 364.4 2 4 7 7 3 1.8 5 0.356 mg/mL 1.33 -3 3.47 -4.9 -1 5 2 95.94 Å² 5 90.26 m³·mol^-1 36.74 Å³ 3 1 Yes Yes No No DB01322 232.3 0 1 3 3 2 2.3 2 0.0632 mg/mL 2.05 -3.6 16.55 -4.8 0 2 0 35.53 Å² 3 70.38 m³·mol^-1 25.66 Å³ 2 1 Yes Yes Yes No DB00915 151.2 1 0 0 1 3 1.9 0 0.0846 mg/mL 1.47 -3.2 10.71 1 1 1 26.02 Å² 0 45.54 m³·mol^-1 17.92 Å³ 3 1 Yes No Yes No DB11255 122.1 0 3 0 3 1 1.5 0 0.0312 mg/mL -0.65 -4.1 1 5.52 -1 3 0 53.02 Å² 3 41.62 m³·mol^-1 10.94 Å³ 3 1 Yes No No No DB13279 361.4 0 2 10 6 2 2.9 10 0.0443 mg/mL 2.73 -3.9 9.1 1 4 0 65.07 Å² 10 100.01 m³·mol^-1 40.53 Å³ 2 1 Yes Yes No No DB00306 224.3 2 3 4 5 1 1.6 4 2.46 mg/mL 1.59 -2 8.48 0 3 2 75.27 Å² 4 58.05 m³·mol^-1 22.48 Å³ 1 1 Yes Yes No No DB01186 314.5 0 0 4 2 4 4.1 4 0.000584 mg/mL 4.23 -5.7 17.35 9.49 1 1 1 19.03 Å² 4 97.02 m³·mol^-1 38.4 Å³ 4 1 Yes Yes Yes No DB06218 250.3 2 2 8 5 1 0.2 6 0.465 mg/mL -0.022 -2.7 12.47 -1.5 0 3 2 67.43 Å² 6 67.57 m³·mol^-1 26.68 Å³ 1 1 Yes Yes No No DB01170 198.3 2 0 3 4 1 0.4 4 2.25 mg/mL 0.74 -2 11.77 2 4 2 67.64 Å² 3 59.7 m³·mol^-1 23.67 Å³ 1 1 Yes Yes No No DB00308 384.6 2 3 15 5 1 4.0 14 0.00473 mg/mL 2.54 -4.9 9.72 10.4 1 4 2 69.64 Å² 13 109.18 m³·mol^-1 46.45 Å³ 1 1 Yes Yes No No DB09073 447.5 2 5 5 9 5 3.2 5 0.0174 mg/mL 2.77 -4.4 11.34 8.86 1 8 2 103.35 Å² 5 127.47 m³·mol^-1 49.69 Å³ 5 1 Yes Yes No No DB00956 299.4 0 1 1 4 5 2.1 1 0.797 mg/mL 1.96 -2.6 18 8.61 1 4 0 38.77 Å² 1 82.74 m³·mol^-1 32.05 Å³ 5 1 Yes Yes Yes No DB01435 188.2 0 1 1 3 2 3.5 1 47.4 mg/mL 1.22 -0.6 0.49 0 2 0 23.55 Å² 1 56.42 m³·mol^-1 20.4 Å³ 2 1 Yes Yes Yes No DB11121 156.6 1 1 1 1 1 2.9 0 0.855 mg/mL 3.3 -2.3 9.21 -6.3 0 1 1 20.23 Å² 0 42.93 m³·mol^-1 16.04 Å³ 1 1 Yes No Yes No DB00612 325.4 2 1 13 5 1 1.9 12 0.0707 mg/mL 2.2 -3.7 14.09 9.67 1 5 2 59.95 Å² 12 92.15 m³·mol^-1 38.5 Å³ 1 1 Yes Yes No No DB01013 467.0 1 4 6 5 4 3.8 5 0.00413 mg/mL 4.18 -5 13.63 -3.4 0 4 1 80.67 Å² 5 119.32 m³·mol^-1 48.28 Å³ 4 1 Yes Yes No No DB01619 261.4 0 0 1 1 4 3.1 1 0.0277 mg/mL 3.62 -4 18.01 9 1 1 0 3.24 Å² 1 85.03 m³·mol^-1 31.13 Å³ 4 1 Yes Yes Yes No DB14517 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 DB04861 405.4 3 2 8 5 4 3.0 6 0.0403 mg/mL 3.21 -4 13.52 8.9 1 5 3 70.95 Å² 6 103.32 m³·mol^-1 41.98 Å³ 4 1 Yes Yes No Yes DB09095 394.5 2 4 4 4 4 2.3 2 0.0446 mg/mL 2.01 -4 13.42 -3.3 0 4 2 74.6 Å² 2 100.99 m³·mol^-1 40.2 Å³ 4 1 Yes Yes No No DB00836 477.0 1 2 9 4 4 5.0 7 0.00086 mg/mL 4.77 -5.7 13.96 9.41 1 3 1 43.78 Å² 7 139.32 m³·mol^-1 52.67 Å³ 4 1 Yes No No Yes 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 DB13711 500.5 1 1 8 10 5 3.6 8 0.204 mg/mL 3.31 -3.4 13.29 7.06 1 9 1 110.94 Å² 8 132.49 m³·mol^-1 52.8 Å³ 5 1 No No No Yes DB01303 104.2 1 1 3 2 0 -0.4 2 3.84 mg/mL -0.77 -1.9 7.82 -0.78 0 4 0 66.4 Å² 2 45.51 m³·mol^-1 16.49 Å³ 2 1 Yes No No No DB09094 432.4 3 4 9 9 4 1.9 6 0.427 mg/mL 0.96 -3 3.56 -2.6 -1 9 3 123.91 Å² 20 107.4 m³·mol^-1 43.46 Å³ 18 0 No No No Yes DB01025 298.3 2 4 3 6 3 3.3 2 0.146 mg/mL 3.65 -3.3 4.3 0.87 -1 5 2 102.51 Å² 2 81.43 m³·mol^-1 30.82 Å³ 3 1 Yes Yes No No DB00823 384.5 0 2 5 4 4 3.9 5 0.00397 mg/mL 3.69 -5 -6.7 0 2 0 52.6 Å² 4 106.62 m³·mol^-1 44.11 Å³ 4 1 Yes Yes No No DB01399 258.2 2 4 6 5 2 3.0 4 0.246 mg/mL 3.64 -3 3.4 -4.3 -1 4 2 83.83 Å² 4 67.1 m³·mol^-1 24.92 Å³ 2 1 Yes Yes No No DB00825 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 19.69 Å³ 1 1 Yes No Yes No DB01197 217.3 1 3 6 4 1 0.6 3 4.52 mg/mL 0.73 -1.7 4.02 -1.2 -1 3 2 57.61 Å² 3 54.63 m³·mol^-1 21.72 Å³ 1 1 Yes Yes No No DB08868 307.5 3 2 14 3 1 4.1 12 0.0069 mg/mL 4.06 -4.6 14.41 9.38 1 3 3 66.48 Å² 12 93.28 m³·mol^-1 38.81 Å³ 1 1 Yes Yes No No DB11125 412.6 0 0 12 3 2 6.7 12 7.49e-06 mg/mL 2.37 -7.8 17.31 -4.1 1 2 0 18.46 Å² 12 139 m³·mol^-1 50.78 Å³ 2 1 Yes No No No DB09421 362.4 3 5 8 10 3 -1.8 6 4.18 mg/mL -3.3 -1.9 11.15 6.74 0 5 4 150.28 Å² 6 89.76 m³·mol^-1 35.13 Å³ 3 1 Yes No No Yes DB01127 381.7 0 1 6 3 3 4.7 6 0.00148 mg/mL 5.35 -5.4 6.77 0 2 0 27.05 Å² 6 98.26 m³·mol^-1 37.37 Å³ 3 1 No Yes Yes Yes DB01066 506.6 3 6 9 11 4 1.8 4 0.0441 mg/mL -0.15 -4.1 3.4 4.22 -1 9 3 160.1 Å² 7 124.18 m³·mol^-1 49.19 Å³ 4 1 No No No Yes DB00521 292.4 3 2 7 5 2 0.9 6 0.421 mg/mL 1.42 -2.8 13.41 9.76 1 4 3 70.59 Å² 6 83.14 m³·mol^-1 32.79 Å³ 2 1 Yes Yes No No DB01093 78.1 0 1 0 1 0 -0.6 0 65.7 mg/mL -1.4 -0.08 -6.2 0 1 0 17.07 Å² 0 20.73 m³·mol^-1 7.91 Å³ 0 1 Yes No Yes No DB08976 406.4 3 4 9 6 3 3.7 8 0.0346 mg/mL 4.43 -4.1 13.62 5.84 0 5 3 91.68 Å² 8 98.72 m³·mol^-1 37.76 Å³ 3 1 Yes Yes No Yes DB04572 189.2 0 0 3 3 3 1.1 3 9.27 mg/mL -1 -1.3 -0.3 0 3 0 9.03 Å² 3 50.72 m³·mol^-1 18.23 Å³ 3 1 Yes No Yes No DB08931 422.4 2 5 6 10 4 1.5 5 0.0682 mg/mL 2.69 -3.8 18.9 3.5 0 8 2 138.07 Å² 5 135.25 m³·mol^-1 41.9 Å³ 4 1 Yes No No No DB00763 114.2 0 0 0 2 1 1.3 0 11.3 mg/mL 0.75 -1 10.41 -3 0 0 1 15.27 Å² 0 33.23 m³·mol^-1 11.64 Å³ 1 1 Yes No Yes No DB00783 272.4 2 2 2 2 4 3.9 0 0.0213 mg/mL 3.75 -4.1 10.33 -0.88 0 2 2 40.46 Å² 0 79.9 m³·mol^-1 32.13 Å³ 4 1 Yes Yes 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 DB00996 171.2 1 2 2 3 1 0.1 3 4.34 mg/mL -1.3 -1.6 4.63 9.91 0 3 2 63.32 Å² 3 46.33 m³·mol^-1 18.92 Å³ 1 1 Yes No No No DB14568 583.0 1 6 9 9 5 3.3 8 0.0208 mg/mL 3.01 -4.4 12.14 1.81 0 6 1 119.29 Å² 7 139.33 m³·mol^-1 53.42 Å³ 5 1 No No No Yes DB11757 384.4 0 3 6 8 3 4.2 6 0.182 mg/mL 2.42 -3.3 -1.4 0 5 0 76.9 Å² 6 107.11 m³·mol^-1 42.28 Å³ 3 1 Yes Yes No Yes DB00736 345.4 0 3 3 6 3 2.1 5 0.353 mg/mL 2.43 -3 9.68 4.77 0 5 1 77.1 Å² 5 93.66 m³·mol^-1 35.81 Å³ 3 1 Yes Yes No No DB00433 373.9 0 0 4 3 4 4.5 4 0.011 mg/mL 4.38 -4.5 8.39 1 3 0 9.72 Å² 4 109.81 m³·mol^-1 41.77 Å³ 4 1 Yes Yes Yes No DB00227 404.5 1 3 8 5 3 4.2 7 0.0243 mg/mL 3.9 -4.2 14.91 -2.8 0 3 1 72.83 Å² 7 113.18 m³·mol^-1 46.11 Å³ 3 1 Yes Yes No Yes DB00648 320.0 0 0 3 0 2 6.2 3 9.42e-06 mg/mL 6.11 -7.5 0 0 0 0 Å² 3 79.97 m³·mol^-1 29.93 Å³ 2 1 No No Yes No DB09030 492.6 1 3 7 6 5 5.2 6 0.000654 mg/mL 5.04 -5.9 14.78 4.32 0 3 1 77.52 Å² 6 134.52 m³·mol^-1 53.85 Å³ 5 1 No No No Yes DB00339 123.1 1 3 1 4 1 -1.0 1 93.7 mg/mL -1.2 -0.12 13.06 -0.68 0 3 1 68.87 Å² 1 30.45 m³·mol^-1 11.13 Å³ 1 1 Yes No No No DB00807 294.4 1 1 10 5 1 2.7 10 1.39 mg/mL 2.6 -2.3 8.96 1 4 1 64.79 Å² 10 86.04 m³·mol^-1 34 Å³ 1 1 Yes Yes No No DB09019 376.1 1 0 3 2 2 4.2 3 0.00362 mg/mL 4.42 -5 19.89 9.32 1 2 1 29.26 Å² 3 85.56 m³·mol^-1 32.98 Å³ 2 1 Yes Yes Yes No DB00913 352.5 1 1 7 4 3 3.7 7 0.0124 mg/mL 3.64 -4.5 8.88 1 3 1 55.56 Å² 7 106.55 m³·mol^-1 40.98 Å³ 3 1 Yes Yes No Yes DB13946 456.7 0 2 11 3 4 8.5 11 7.4e-05 mg/mL 8.06 -6.8 18.52 -4.8 0 2 0 43.37 Å² 11 135.02 m³·mol^-1 57.8 Å³ 4 0 No No No Yes DB14725 490.5 2 8 11 12 4 0.5 8 0.227 mg/mL 0.42 -3.3 3.1 -1.7 -1 8 2 156.61 Å² 9 131.31 m³·mol^-1 45.27 Å³ 4 1 Yes No No Yes DB09092 311.3 2 5 8 9 2 0.0 6 17.3 mg/mL -1.8 -1.2 14.38 8.86 1 6 2 102.14 Å² 6 80.11 m³·mol^-1 31.95 Å³ 2 1 Yes No No No DB00579 284.7 1 1 2 3 4 2.2 1 0.139 mg/mL 3.44 -3.3 11.61 3.86 0 3 1 35.83 Å² 1 79.42 m³·mol^-1 29.42 Å³ 4 1 Yes Yes Yes No DB11273 563.7 2 4 6 10 7 2.7 4 0.402 mg/mL 3.06 -3.2 9.71 8.39 1 6 3 118.21 Å² 4 152.66 m³·mol^-1 62 Å³ 7 1 No No No No DB00979 291.4 1 2 8 4 2 2.7 7 1.5 mg/mL 2.32 -2.3 14.19 8.42 1 3 1 49.77 Å² 7 82.81 m³·mol^-1 32.51 Å³ 2 1 Yes Yes No No 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 DB01610 354.4 3 5 10 11 2 0.0 9 4.79 mg/mL -1.1 -1.9 8.1 7.36 1 9 4 167.08 Å² 9 86.6 m³·mol^-1 34.88 Å³ 2 1 Yes No No No DB09156 791.1 6 7 18 11 1 -0.9 11 0.366 mg/mL -0.44 -3.3 11.09 -1.7 0 8 6 168.66 Å² 11 144.82 m³·mol^-1 57.56 Å³ 1 0 No No No No DB13960 200.0 2 4 4 5 0 -0.6 3 12.8 mg/mL -0.19 -1.2 12.55 -3.7 0 4 2 83.6 Å² 3 31.66 m³·mol^-1 13.17 Å³ 0 1 Yes No No No DB13158 408.9 1 4 3 4 4 2.7 2 0.00691 mg/mL 3.6 -4.8 12.49 -3.9 0 4 1 71.44 Å² 2 104.72 m³·mol^-1 41.36 Å³ 4 1 Yes Yes No No DB00392 312.5 0 0 5 2 3 4.9 5 0.00524 mg/mL 5 -4.8 9.6 1 2 0 6.48 Å² 5 98 m³·mol^-1 36.34 Å³ 3 1 No Yes Yes No DB04854 316.4 1 4 6 5 2 3.9 6 0.0183 mg/mL 3.52 -4.2 3.08 0.39 -1 5 1 83.21 Å² 5 93.93 m³·mol^-1 33.88 Å³ 2 1 Yes Yes No No DB01032 285.4 1 4 8 5 1 2.3 7 0.425 mg/mL 2.44 -2.8 3.53 -1 4 1 74.68 Å² 6 73.81 m³·mol^-1 29.96 Å³ 1 1 Yes Yes No No DB11653 1025.2 11 11 21 24 5 1.0 18 0.0251 mg/mL -3.2 -4.6 3.45 11.96 0 14 14 376.47 Å² 17 278.91 m³·mol^-1 106.06 Å³ 5 0 No No No Yes DB01132 356.4 1 3 7 5 3 3.7 7 0.00442 mg/mL 3.33 -4.9 6.66 5.6 -1 4 1 68.29 Å² 7 97.39 m³·mol^-1 37.91 Å³ 3 1 Yes Yes No Yes DB00370 265.4 0 1 0 3 4 2.6 0 1.1 mg/mL 3.21 -2.4 6.67 0 3 0 19.37 Å² 0 82.66 m³·mol^-1 30.35 Å³ 4 1 Yes Yes Yes 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 DB01033 152.2 0 2 0 4 2 1.4 0 0.735 mg/mL -0.12 -2.3 9.5 2.99 0 3 2 53.07 Å² 0 43.6 m³·mol^-1 14.04 Å³ 2 1 Yes No No No DB13858 293.4 0 1 7 4 2 3.5 7 0.139 mg/mL 3.48 -3.3 9.28 1 4 0 28.6 Å² 7 85.01 m³·mol^-1 34.42 Å³ 2 1 Yes Yes Yes No DB09015 358.5 2 4 5 4 4 2.7 3 0.0442 mg/mL 2.93 -3.9 4.48 -3.1 -1 4 2 74.6 Å² 3 100.98 m³·mol^-1 40.44 Å³ 4 1 Yes Yes No No DB12371 516.6 1 2 10 5 4 4.7 10 0.00032 mg/mL 4.31 -6.2 3.33 8.5 0 5 1 62.13 Å² 10 138.6 m³·mol^-1 55.99 Å³ 4 1 No No No Yes DB09088 235.3 0 1 6 3 1 2.9 6 1.06 mg/mL 3.22 -2.3 8.91 1 2 0 29.54 Å² 6 69.68 m³·mol^-1 26.96 Å³ 1 1 Yes Yes Yes No DB03754 121.1 4 3 6 4 0 -2.8 3 695.0 mg/mL -2.7 0.76 14.16 8.95 1 4 4 86.71 Å² 3 28.36 m³·mol^-1 12.02 Å³ 0 1 Yes No No No DB01575 168.2 6 6 8 7 0 -2.8 2 -3.9 8.24 -4.7 0 7 0 147.59 Å² 2 10.01 m³·mol^-1 9.46 Å³ 0 1 Yes No No No DB11979 631.6 2 4 13 8 4 4.8 13 0.00243 mg/mL 3.14 -5.4 3.86 9.04 0 6 2 99.18 Å² 12 156.06 m³·mol^-1 59.44 Å³ 4 0 No No No Yes DB01586 392.6 3 4 7 4 4 4.9 4 0.0197 mg/mL 3.71 -4.3 4.6 -0.54 -1 4 3 77.76 Å² 4 109.27 m³·mol^-1 46.33 Å³ 4 1 Yes Yes No No DB00826 665.7 7 8 9 14 4 -1.3 3 0.278 mg/mL -1.7 -3.4 3.58 9.11 0 13 7 230.99 Å² 3 169.88 m³·mol^-1 68.58 Å³ 4 0 No No No No DB00462 318.4 1 2 6 5 4 1.3 5 0.0132 mg/mL -3.3 -4.5 15.15 -2.7 1 3 1 59.06 Å² 5 95.63 m³·mol^-1 33.35 Å³ 4 1 Yes No No No DB12293 253.3 0 0 1 2 3 2.8 1 0.0803 mg/mL 3.4 -3.5 7.72 1 2 0 12.47 Å² 1 78.48 m³·mol^-1 29.09 Å³ 3 1 Yes Yes Yes No DB00261 256.1 1 1 0 4 3 1.6 0 0.279 mg/mL 1.94 -3 12.55 3.62 0 3 1 44.7 Å² 0 63.25 m³·mol^-1 23.61 Å³ 3 1 Yes Yes No No DB00613 355.9 2 2 7 4 3 4.5 6 0.0088 mg/mL 3.76 -4.6 9.12 10.23 1 4 2 48.39 Å² 6 103.29 m³·mol^-1 38.89 Å³ 3 1 Yes Yes No Yes DB06751 397.5 1 0 9 5 3 5.3 9 0.002 mg/mL 4.19 -5.3 7.4 1 5 1 48.95 Å² 9 117.99 m³·mol^-1 46.99 Å³ 3 1 Yes Yes No Yes DB00908 324.4 1 2 5 4 4 2.8 4 0.334 mg/mL 2.51 -3 13.89 9.05 1 4 1 45.59 Å² 4 94.69 m³·mol^-1 35.82 Å³ 4 1 Yes Yes No No DB06742 378.1 3 1 4 3 2 2.6 3 0.0185 mg/mL 2.65 -4.3 15.26 9.01 1 3 3 58.28 Å² 3 81.94 m³·mol^-1 32.8 Å³ 2 1 Yes Yes No No DB12434 642.7 8 9 15 13 6 0.6 7 1.37 mg/mL 0.11 -2.7 4.59 -3 -1 13 8 215.83 Å² 7 153.72 m³·mol^-1 67.26 Å³ 6 0 No No No Yes 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 DB01656 403.2 1 2 8 5 3 4.5 7 0.0062 mg/mL 4.45 -4.8 8.18 2.4 0 4 1 60.45 Å² 7 93.92 m³·mol^-1 35.9 Å³ 3 1 Yes Yes No Yes DB11064 262.3 1 2 4 3 2 5.0 3 0.0373 mg/mL 5 -3.8 9.72 -4.3 0 2 1 46.53 Å² 3 74.65 m³·mol^-1 29.86 Å³ 2 1 Yes Yes No No DB06774 305.4 2 2 11 4 1 3.5 9 3.75 9.93 -1.4 0 3 2 58.56 Å² 9 90.32 m³·mol^-1 36.32 Å³ 1 1 Yes Yes No No DB01128 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 36.68 Å³ 2 1 Yes Yes No No DB00583 161.2 1 3 4 4 0 0.6 4 5.33 mg/mL -4.9 -1.6 4.2 -3.6 0 3 1 60.36 Å² 4 63.49 m³·mol^-1 16.93 Å³ 0 1 Yes No No No DB11126 195.1 5 7 9 7 0 -2.4 5 44.2 mg/mL -3.4 -0.99 3.39 -3 -1 7 5 141.28 Å² 10 49.11 m³·mol^-1 16.62 Å³ 0 1 Yes No No No DB00336 198.1 2 3 3 8 1 0.1 2 0.268 mg/mL -0.14 -2.9 11.79 -2 0 4 2 126.44 Å² 3 45.21 m³·mol^-1 16.92 Å³ 1 1 Yes Yes No No DB08826 139.2 1 2 1 3 1 1.5 0 273.0 mg/mL 0.61 0.29 11.82 0.52 0 3 1 40.54 Å² 0 40.7 m³·mol^-1 14.05 Å³ 1 1 Yes No No No DB00690 387.9 0 1 6 4 3 4.1 6 0.01 mg/mL 3.95 -4.6 8.71 1 3 0 35.91 Å² 6 107.54 m³·mol^-1 41.22 Å³ 3 1 Yes Yes Yes Yes DB04842 475.6 1 1 7 4 5 5.9 7 0.00167 mg/mL 5.78 -5.4 11.99 9.31 1 3 1 35.58 Å² 7 135.27 m³·mol^-1 50.88 Å³ 5 1 No No Yes Yes DB00924 275.4 0 0 3 1 3 4.6 3 0.00689 mg/mL 4.61 -4.6 9.76 1 1 0 3.24 Å² 3 102.62 m³·mol^-1 32.95 Å³ 3 1 Yes Yes Yes No DB00740 234.2 1 1 1 3 2 3.2 2 0.0395 mg/mL 3.4 -3.8 16.44 4.57 0 3 1 48.14 Å² 2 44.37 m³·mol^-1 18.59 Å³ 2 1 Yes Yes No No DB05039 392.5 3 3 8 5 4 4.9 6 0.00798 mg/mL 3.26 -4.7 8.51 9.71 1 4 4 81.59 Å² 6 118.1 m³·mol^-1 44.96 Å³ 4 1 Yes Yes No Yes DB06663 1047.2 8 7 19 19 8 4.6 18 0.00203 mg/mL 2.68 -5.7 9.09 10.43 2 10 9 281.2 Å² 18 286.66 m³·mol^-1 111.29 Å³ 8 0 No No No Yes DB00157 665.4 8 12 17 21 5 -5.7 10 2.95 mg/mL -6.5 -2.4 -7 5 -2 16 8 317.62 Å² 11 143 m³·mol^-1 57.65 Å³ 5 0 No No No Yes DB08822 568.5 0 5 10 12 6 5.9 10 0.00703 mg/mL 6.03 -4.9 9.21 1.75 0 7 1 139.57 Å² 10 149.52 m³·mol^-1 57.73 Å³ 6 0 No No No 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 DB14502 96.0 3 4 3 4 0 -2.0 0 -1 1.8 -2 4 1 83.42 Å² 0 12.41 m³·mol^-1 5.24 Å³ 0 1 Yes No No No DB00544 130.1 0 2 0 4 1 1.7 0 5.86 mg/mL -0.66 -1.4 7.76 -8 0 2 2 58.2 Å² 0 26.17 m³·mol^-1 9.46 Å³ 1 1 Yes No No No DB09397 256.5 0 0 0 0 1 3.5 0 0.608 mg/mL 4.76 -2.6 0 0 0 0 Å² 0 46.05 m³·mol^-1 20.4 Å³ 1 1 Yes No Yes No DB11596 473.4 6 8 13 14 3 0.5 9 0.3 mg/mL -2.8 -3.2 3.27 2.69 -2 12 7 215.55 Å² 9 126.46 m³·mol^-1 44.58 Å³ 3 0 No No No Yes DB00538 504.5 2 8 21 15 0 -6.6 22 2.98 mg/mL -7 -2.4 2.32 8.97 -2 13 2 206.77 Å² 22 154.49 m³·mol^-1 49.81 Å³ 0 0 No No No No DB12839 318.4 3 3 17 7 0 -2.2 15 0.63 mg/mL -2 -2.7 2.24 9.53 0 6 3 110.88 Å² 15 83.41 m³·mol^-1 36.89 Å³ 0 1 Yes No No No DB01579 191.3 0 0 1 2 2 1.8 1 2.43 mg/mL 2.17 -1.9 7.28 1 2 0 12.47 Å² 1 57.76 m³·mol^-1 22.18 Å³ 2 1 Yes Yes Yes No DB00534 367.2 2 1 5 4 0 -0.0 5 29.2 mg/mL -0.86 -1.1 14.05 -1.8 0 2 2 64.35 Å² 5 38.78 m³·mol^-1 18.42 Å³ 0 1 Yes No No No DB00561 378.5 0 1 6 4 4 3.2 6 0.0343 mg/mL 3.23 -4 7.23 1 3 0 32.78 Å² 6 112.85 m³·mol^-1 43.02 Å³ 4 1 Yes Yes Yes Yes DB13216 245.3 0 2 6 4 2 2.8 6 0.277 mg/mL 3.14 -3 8.96 1 3 0 42.16 Å² 6 84.15 m³·mol^-1 28.59 Å³ 2 1 Yes Yes No No DB09114 734.0 1 4 41 9 0 13.5 40 2.4e-05 mg/mL 8.11 -7.5 1.86 -6.7 0 4 0 111.19 Å² 40 215.87 m³·mol^-1 92 Å³ 0 0 No No No No DB00822 296.5 0 0 9 2 0 3.1 7 0.0126 mg/mL 4.16 -4.4 0 0 0 6.48 Å² 7 88.24 m³·mol^-1 31.6 Å³ 0 1 Yes Yes Yes No DB00490 385.5 0 4 6 7 4 2.1 6 0.588 mg/mL 1.78 -2.8 7.62 1 6 0 69.64 Å² 6 108.89 m³·mol^-1 44.12 Å³ 4 1 Yes Yes No Yes DB00141 221.2 5 6 11 7 0 -3.4 6 148.0 mg/mL -3.9 -0.18 11.56 -1.2 0 6 5 127.09 Å² 6 48.45 m³·mol^-1 20.49 Å³ 0 1 Yes No No No DB00693 332.3 2 3 2 5 5 3.4 0 0.0255 mg/mL 3.88 -4.1 8.72 -3.7 0 3 2 75.99 Å² 0 91.22 m³·mol^-1 33.14 Å³ 5 1 Yes Yes No No DB09072 103.1 1 3 3 3 0 0.8 3 660.0 mg/mL -0.51 0.72 4.44 -2.4 -1 3 1 60.36 Å² 3 34.64 m³·mol^-1 9.74 Å³ 0 1 Yes No No No DB01327 454.5 2 9 9 12 4 -0.3 6 0.487 mg/mL -1.5 -3 3.03 0.26 -1 9 2 156.09 Å² 7 119.86 m³·mol^-1 41.44 Å³ 4 1 Yes No No Yes DB06811 582.8 1 1 38 10 0 3.8 37 0.000403 mg/mL 3.94 -6.2 15.12 -2.7 0 10 1 103.3 Å² 37 158.33 m³·mol^-1 74.51 Å³ 0 0 No No No No DB00985 255.4 0 0 6 2 2 3.3 6 9.86 mg/mL 3.65 -1.3 8.87 1 2 0 12.47 Å² 6 79.93 m³·mol^-1 30.02 Å³ 4 1 Yes Yes Yes Yes DB00584 376.4 2 4 12 7 2 0.2 10 0.213 mg/mL 0.59 -3.2 3.67 5.2 -1 5 2 95.94 Å² 10 99.57 m³·mol^-1 40.41 Å³ 2 1 Yes Yes No No DB01085 208.3 0 2 3 4 2 1.0 3 2.07 mg/mL 0.95 -2 6.61 0 2 0 44.12 Å² 3 56.53 m³·mol^-1 22.34 Å³ 2 1 Yes Yes No No DB08893 396.5 4 3 11 6 3 2.0 9 0.00412 mg/mL 2.89 -5 13.84 9.62 1 5 4 100.27 Å² 9 113.23 m³·mol^-1 44.2 Å³ 3 1 Yes Yes No Yes DB01090 240.4 0 0 6 2 2 2.3 6 1.16e-05 mg/mL -6.3 -7.4 2 0 0 0 Å² 6 99.03 m³·mol^-1 31.36 Å³ 2 1 Yes No Yes No DB00624 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 33.88 Å³ 4 1 Yes Yes Yes No DB01235 197.2 4 4 6 5 1 -2.1 3 3.3 mg/mL -1.8 -1.8 1.65 9.06 0 5 4 103.78 Å² 3 49.08 m³·mol^-1 18.91 Å³ 1 1 Yes No No No DB01087 259.3 2 1 6 4 2 2.3 6 0.0564 mg/mL 1.64 -3.7 17.11 10.2 1 4 2 60.17 Å² 6 78.51 m³·mol^-1 29.92 Å³ 2 1 Yes Yes No No DB00846 436.5 2 4 4 6 5 1.3 2 0.0578 mg/mL 1.56 -3.9 13.74 -2.8 0 6 2 93.06 Å² 2 110.79 m³·mol^-1 45.51 Å³ 5 1 Yes Yes No No DB00268 260.4 1 1 7 3 2 2.8 7 0.353 mg/mL 3.06 -2.9 13.24 10.17 1 2 1 32.34 Å² 7 81.43 m³·mol^-1 31.19 Å³ 2 1 Yes Yes Yes No DB05239 531.3 3 2 6 5 4 3.8 4 0.0422 mg/mL 5.04 -4.1 13.37 9.76 1 4 3 64.6 Å² 4 115.85 m³·mol^-1 44.75 Å³ 4 0 No No No No DB01045 822.9 6 8 10 16 5 5.4 5 0.0413 mg/mL 2.77 -4.3 6.9 7.53 1 14 6 220.15 Å² 5 225.58 m³·mol^-1 86.46 Å³ 5 0 No No No No DB00641 418.6 1 3 8 5 3 4.6 7 0.0122 mg/mL 4.46 -4.5 14.91 -2.8 0 3 1 72.83 Å² 7 117.68 m³·mol^-1 47.88 Å³ 3 1 Yes Yes No Yes DB05219 251.0 1 2 3 4 3 2.1 3 0.0234 mg/mL 3.34 -4 8.95 -3.7 0 3 1 62.48 Å² 2 65.6 m³·mol^-1 25.9 Å³ 3 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 DB00574 231.3 1 0 4 1 1 3.4 5 0.0215 mg/mL 3.47 -4 10.22 1 1 1 12.03 Å² 5 59.2 m³·mol^-1 22.69 Å³ 1 1 Yes Yes Yes No DB01262 228.2 3 5 4 8 2 -0.3 2 5.5 mg/mL -2.2 -1.6 13.89 -0.25 0 7 3 120.74 Å² 2 50.68 m³·mol^-1 21.15 Å³ 2 1 Yes No No No DB00249 354.1 2 4 4 7 2 1.5 2 23.4 mg/mL -0.53 -1.2 8.46 -3 0 5 3 99.1 Å² 2 64.4 m³·mol^-1 26.17 Å³ 2 1 Yes No No No DB08860 421.5 3 5 11 5 4 3.5 8 0.00394 mg/mL 2.92 -5 4.13 4.86 -1 5 3 90.65 Å² 8 115.74 m³·mol^-1 43.76 Å³ 4 1 Yes Yes No Yes DB14753 280.3 3 1 5 5 2 1.7 2 0.0644 mg/mL 1.24 -3.6 8.22 12.14 2 5 5 119.97 Å² 4 106.84 m³·mol^-1 30.99 Å³ 2 1 Yes Yes No No DB01075 255.4 0 0 6 2 2 3.3 6 0.0752 mg/mL 3.65 -3.5 8.87 1 2 0 12.47 Å² 6 79.93 m³·mol^-1 29.86 Å³ 2 1 Yes Yes Yes No DB08819 452.5 2 3 15 5 2 4.4 13 0.00528 mg/mL 4.29 -4.9 14.51 -2.9 0 4 2 75.99 Å² 13 120.59 m³·mol^-1 47.77 Å³ 2 1 Yes Yes No No DB12020 376.3 1 3 3 5 5 2.6 3 0.021 mg/mL 2.07 -4.2 9.15 -6.2 0 3 1 66.48 Å² 3 89.45 m³·mol^-1 34.02 Å³ 5 1 Yes Yes No No DB14650 334.2 4 6 8 8 2 0.2 4 0.854 mg/mL 1.56 -2.6 1.47 -4 6 4 133.52 Å² 4 73.26 m³·mol^-1 27.43 Å³ 2 1 Yes Yes No No DB06210 442.5 3 4 7 8 4 4.7 5 0.0103 mg/mL 6.03 -4.6 3.97 -0.12 -2 7 3 114.59 Å² 5 126.48 m³·mol^-1 47.7 Å³ 4 1 No No No No DB00592 86.1 2 0 0 2 1 -0.8 0 371.0 mg/mL -0.73 0.63 9.56 1 2 2 24.06 Å² 0 25.45 m³·mol^-1 9.97 Å³ 1 1 Yes No Yes No DB09256 200.2 0 2 1 5 2 2.0 1 14.0 mg/mL 0.024 -1.2 8.08 -4.3 0 3 1 58.64 Å² 1 44.5 m³·mol^-1 17.52 Å³ 2 1 Yes Yes No No DB15091 380.4 1 3 5 7 4 2.6 4 0.0707 mg/mL 0.85 -3.7 13.99 4.11 0 3 2 78.32 Å² 4 93.03 m³·mol^-1 36.09 Å³ 4 1 Yes Yes No No DB09146 342.3 8 8 13 11 2 -3.8 5 9.52 mg/mL -4.5 -1.8 11.84 -3 0 11 8 189.53 Å² 5 68.77 m³·mol^-1 30.97 Å³ 2 0 No No No No DB11315 318.4 1 2 6 5 4 1.3 5 0.0145 mg/mL -3.3 -4.4 15.15 -2.7 1 3 1 59.06 Å² 5 95.63 m³·mol^-1 33.34 Å³ 4 1 Yes No No No DB00877 914.2 3 8 9 14 4 6.0 6 0.00173 mg/mL 7.45 -5.7 9.96 -3 0 12 3 195.43 Å² 6 250.66 m³·mol^-1 101.74 Å³ 4 0 No No No Yes DB14048 228.3 6 6 6 9 1 -2.7 0 -3.8 6.97 -4.4 -1 9 0 166.05 Å² 0 12.71 m³·mol^-1 12.77 Å³ 1 1 Yes No No 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 DB00282 235.1 6 7 9 8 0 -6.9 4 15.8 mg/mL -4.5 -1.2 0.67 9.86 -1 8 6 161.31 Å² 4 42.62 m³·mol^-1 17.34 Å³ 0 1 No No No No DB08874 1058.0 7 10 22 18 4 6.4 15 0.0125 mg/mL 8.56 -4.9 5.87 -1.4 -1 15 7 266.66 Å² 15 269.66 m³·mol^-1 109.15 Å³ 4 0 No No No Yes DB08954 325.4 2 2 7 3 3 3.8 5 0.105 mg/mL 3.57 -3.5 9.67 9.03 1 3 2 43.7 Å² 5 98.35 m³·mol^-1 37.52 Å³ 3 1 Yes Yes No No DB09276 344.1 0 4 1 4 0 2.3 4 38.8 mg/mL -0.11 -1 3.18 -2 4 0 80.26 Å² 4 51.78 m³·mol^-1 13.65 Å³ 0 1 Yes No No No DB13952 314.4 1 2 3 3 4 4.0 2 0.00183 mg/mL 3.66 -5.2 19.38 -0.88 0 2 1 46.53 Å² 2 89.06 m³·mol^-1 36.7 Å³ 4 1 Yes Yes No No DB05246 203.2 0 2 1 3 2 1.2 1 2.13 mg/mL 1.46 -2 19.03 -7.2 0 2 0 37.38 Å² 1 56.35 m³·mol^-1 21.4 Å³ 2 1 Yes Yes Yes No DB00364 1462.7 16 32 53 51 2 -12. 37 0.774 mg/mL -5.9 -3.3 13.53 -3 0 35 16 772.17 Å² 37 180.03 m³·mol^-1 107.19 Å³ 2 0 No No No No DB12015 441.5 2 4 6 7 3 3.2 5 0.00528 mg/mL 2.81 -4.9 7.79 2.81 0 4 2 101.21 Å² 5 105.85 m³·mol^-1 42.75 Å³ 3 1 Yes Yes No No DB06706 141.3 1 0 4 1 0 2.5 4 3.06 mg/mL 2.32 -1.7 10.67 1 1 1 12.03 Å² 4 47.59 m³·mol^-1 18.81 Å³ 0 1 Yes No Yes No DB08971 376.5 2 4 4 4 4 2.3 2 0.0339 mg/mL 1.97 -4 13.84 -0.23 0 4 2 74.6 Å² 2 101.47 m³·mol^-1 40.14 Å³ 4 1 Yes Yes No No DB04846 379.5 3 3 13 7 1 1.4 10 0.174 mg/mL 1.5 -3.3 13.55 9.66 1 5 3 90.9 Å² 10 108.25 m³·mol^-1 43.18 Å³ 1 1 Yes Yes No No DB00968 211.2 4 4 6 5 1 -1.9 3 2.26 mg/mL -1.4 -2 1.73 9.85 0 5 4 103.78 Å² 3 53.79 m³·mol^-1 20.73 Å³ 1 1 Yes No No No DB13801 272.1 1 1 2 4 2 1.9 2 0.166 mg/mL 2.14 -3.2 10.11 3 0 3 1 58.69 Å² 2 66.75 m³·mol^-1 25.94 Å³ 2 1 Yes Yes No No DB00621 306.4 1 2 1 3 4 3.7 0 0.014 mg/mL 2.95 -4.3 -0.53 0 2 1 46.53 Å² 0 84.75 m³·mol^-1 35.29 Å³ 4 1 Yes Yes No No DB01430 477.6 2 3 10 7 4 5.5 10 0.0144 mg/mL 6.05 -4.5 14.27 7.49 1 7 2 69.21 Å² 10 140.88 m³·mol^-1 51.12 Å³ 4 1 No No No Yes DB11738 180.2 1 0 4 3 3 1.1 3 1.34 mg/mL 1.58 -2.1 7.11 1 3 1 33.62 Å² 3 49.79 m³·mol^-1 20.38 Å³ 3 1 Yes Yes Yes No DB09165 173.9 4 6 6 7 0 -3.1 2 10.8 mg/mL -1.4 -1.6 1.7 -3 6 0 135.61 Å² 2 21.04 m³·mol^-1 9.03 Å³ 0 1 Yes No No 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 DB13139 239.3 4 3 8 4 1 0.9 5 2.15 mg/mL 0.34 -2 10.12 9.4 1 4 4 72.72 Å² 5 67.87 m³·mol^-1 26.87 Å³ 1 1 Yes Yes No No DB01589 386.8 0 0 2 2 3 5.0 3 0.00231 mg/mL 5.06 -5.2 18.93 2.59 0 1 0 15.6 Å² 3 93.47 m³·mol^-1 33.99 Å³ 3 1 No Yes Yes No DB00795 398.4 3 6 8 9 3 3.2 6 0.0464 mg/mL 4.25 -3.9 3.23 0.55 -2 8 3 141.31 Å² 5 104.6 m³·mol^-1 39.69 Å³ 3 1 Yes Yes No No DB13520 403.5 1 1 6 5 5 3.7 5 3.99 15.69 8.22 1 2 1 46.5 Å² 5 119.3 m³·mol^-1 46.81 Å³ 5 1 Yes Yes No No DB00752 133.2 1 0 1 1 2 1.2 1 1.49 mg/mL 1.34 -2 9.62 1 1 1 26.02 Å² 1 41.7 m³·mol^-1 15.51 Å³ 2 1 Yes No Yes No DB00256 602.6 9 10 17 14 4 -2.3 9 1.31 mg/mL -7.1 -2.7 2.51 9.77 1 13 9 242.98 Å² 10 154.51 m³·mol^-1 62.48 Å³ 4 0 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 DB01224 383.5 1 1 7 5 4 2.1 5 0.0403 mg/mL 2.81 -4 15.12 7.06 1 5 1 48.3 Å² 5 114.09 m³·mol^-1 42.78 Å³ 4 1 Yes Yes No No DB00942 287.4 1 1 6 2 3 3.9 5 0.00909 mg/mL 3.79 -4.5 13.84 9.32 1 2 1 23.47 Å² 5 88.6 m³·mol^-1 34.78 Å³ 3 1 Yes Yes Yes No DB01392 354.4 1 2 3 5 5 2.9 2 0.348 mg/mL 2.1 -3 14.68 7.65 1 3 2 65.56 Å² 2 99.63 m³·mol^-1 40.22 Å³ 5 1 Yes Yes No No DB01273 211.3 1 2 0 3 4 0.7 0 0.0877 mg/mL 1.01 -3.4 9.73 1 3 1 37.81 Å² 0 61.3 m³·mol^-1 23.12 Å³ 4 1 Yes Yes Yes No DB09570 361.0 4 4 11 6 1 2.4 7 0.0124 mg/mL 2.57 -4.5 8.64 -1.8 0 4 4 98.66 Å² 7 84.56 m³·mol^-1 36.3 Å³ 1 1 Yes Yes No No DB09543 152.1 1 2 3 3 1 1.9 2 5.73 mg/mL 2.32 -1.4 9.72 -4.3 0 2 1 46.53 Å² 2 40.06 m³·mol^-1 14.98 Å³ 1 1 Yes No No No DB00697 253.7 2 2 2 5 3 1.1 2 0.133 mg/mL 2.02 -3.3 7.49 1 5 2 62.2 Å² 1 64.77 m³·mol^-1 23.97 Å³ 3 1 Yes Yes No No DB13292 293.4 0 0 0 1 4 3.9 0 0.00433 mg/mL 4.23 -4.8 7.96 1 1 0 3.24 Å² 0 102.4 m³·mol^-1 33.78 Å³ 4 1 Yes Yes Yes No DB09473 144.2 1 2 1 2 2 1.8 0 0.00128 mg/mL 1.83 -5.6 9.36 4.83 0 2 0 35.95 Å² 0 52.51 m³·mol^-1 14.48 Å³ 6 0 No No Yes No DB11584 267.4 2 1 4 2 3 3.0 3 0.0306 mg/mL 3.32 -3.9 12.88 9.53 1 2 2 32.26 Å² 3 81.78 m³·mol^-1 30.59 Å³ 3 1 Yes Yes Yes No DB01296 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 16.87 Å³ 1 1 Yes No No No DB13707 148.1 2 6 3 6 0 -0.1 3 779.0 mg/mL -1.8 0.6 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 DB01169 197.8 0 2 2 3 0 -0.8 2 1.07 -6 0 2 0 43.37 Å² 2 4.24 m³·mol^-1 6.91 Å³ 0 1 Yes No No No DB09236 455.5 1 3 11 7 2 4.5 8 0.00224 mg/mL 4.19 -5.3 19.47 -6.4 0 4 1 90.93 Å² 11 129.91 m³·mol^-1 49.74 Å³ 2 1 Yes Yes No No DB11823 237.7 1 1 2 2 2 2.5 2 0.0464 mg/mL 3.35 -3.7 19.77 7.16 1 2 1 29.1 Å² 2 65.55 m³·mol^-1 24.97 Å³ 2 1 Yes Yes Yes No DB11574 882.0 2 6 17 16 9 6.6 13 0.00457 mg/mL 6.14 -5.3 11.11 6.06 0 7 4 188.8 Å² 13 241.52 m³·mol^-1 100.15 Å³ 9 0 No No No Yes DB00910 416.6 3 3 8 3 3 5.0 4 0.0068 mg/mL 4.26 -4.8 14.81 -1 0 3 3 60.69 Å² 5 127.95 m³·mol^-1 51.06 Å³ 3 1 Yes No No No DB13532 379.9 3 4 3 7 3 2.5 3 0.279 mg/mL 1.45 -3.1 9.07 -2.6 0 5 3 118.36 Å² 3 88.97 m³·mol^-1 36.83 Å³ 3 1 Yes Yes No No DB09121 392.2 4 4 5 5 1 -1.2 2 96.4 mg/mL -2.2 -0.61 12.51 -3 0 5 4 90.15 Å² 2 41.25 m³·mol^-1 19.88 Å³ 1 1 Yes No No No DB05016 284.2 1 4 4 5 3 3.0 3 0.117 mg/mL 3.92 -3.4 3.9 -1.6 -1 4 1 76.22 Å² 3 94.66 m³·mol^-1 27.66 Å³ 3 1 Yes Yes No No DB09089 387.5 0 1 10 6 2 3.9 10 0.019 mg/mL 4.11 -4.3 8.48 1 5 0 57.23 Å² 10 108.94 m³·mol^-1 42.43 Å³ 2 1 Yes Yes No No DB11080 62.0 0 3 0 4 0 -1.3 0 0.028 -1.4 -10 -1 3 0 68.88 Å² 0 9.85 m³·mol^-1 3.24 Å³ 0 1 Yes No No No DB06441 776.4 7 12 21 17 3 -1.0 16 4.33 mg/mL -0.12 -2.2 0.8 2.61 -3 14 7 255.91 Å² 16 153.78 m³·mol^-1 63.92 Å³ 3 0 No No No Yes DB01018 246.1 2 1 3 4 1 2.0 2 0.139 mg/mL 1.74 -3.2 12.94 6.65 0 3 3 78.97 Å² 2 69.63 m³·mol^-1 21.75 Å³ 1 1 Yes Yes No No DB06708 528.9 1 1 11 2 4 8.7 10 3.09e-05 mg/mL 9.19 -7.2 14.1 9.78 1 2 1 23.47 Å² 10 160.81 m³·mol^-1 60.69 Å³ 4 0 No No Yes Yes DB09268 437.4 2 7 9 9 3 2.3 7 0.0185 mg/mL -1.5 -4.4 -2.5 4.08 -2 7 2 140.09 Å² 7 101.83 m³·mol^-1 40.3 Å³ 3 1 Yes No No Yes DB01208 392.4 3 3 4 7 4 0.9 3 0.113 mg/mL -0.043 -3.5 5.75 8.79 0 7 3 98.9 Å² 3 101.69 m³·mol^-1 38.98 Å³ 4 1 Yes Yes No No DB00424 289.4 1 2 6 4 3 2.2 5 2.52 mg/mL 1.57 -2.1 15.15 9.39 1 3 1 49.77 Å² 5 80.82 m³·mol^-1 31.74 Å³ 3 1 Yes Yes No No DB00611 327.5 2 2 4 3 5 3.7 2 0.16 mg/mL 2.89 -3.3 9.86 10.7 1 3 2 43.7 Å² 2 95.92 m³·mol^-1 37.94 Å³ 5 1 Yes Yes No No DB00425 307.4 0 2 4 4 3 3.5 3 0.0313 mg/mL 3.02 -4 5.65 0 2 0 37.61 Å² 3 93.58 m³·mol^-1 35.06 Å³ 3 1 Yes Yes Yes No DB13248 403.4 3 6 8 8 3 2.1 6 0.0171 mg/mL 2.55 -4.4 2.91 0.59 -2 6 3 125.46 Å² 5 100.36 m³·mol^-1 37.83 Å³ 3 1 Yes Yes No No DB00515 302.1 2 0 0 2 0 0.1 0 69.6 mg/mL -0.04 -0.64 0 0 0 55.28 Å² 0 43.3 m³·mol^-1 10.95 Å³ 0 1 No No No No DB11304 138.2 1 1 4 2 1 1.2 3 24.1 mg/mL 1.13 -0.76 15.1 -2.8 0 2 1 29.46 Å² 3 38.81 m³·mol^-1 14.91 Å³ 1 1 Yes No Yes No DB00937 205.3 0 1 5 2 1 2.8 5 1.22 mg/mL 2.7 -2.2 17.43 7.44 1 2 0 20.31 Å² 5 63.88 m³·mol^-1 24.12 Å³ 1 1 Yes Yes Yes No DB00661 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 51.7 Å³ 2 0 No No No No DB01324 439.9 2 4 4 7 2 1.9 5 0.264 mg/mL 1.1 -3.2 9.31 -3.1 0 5 2 109.57 Å² 5 90.52 m³·mol^-1 37.56 Å³ 2 1 Yes Yes No No DB11129 60.1 2 1 0 3 0 -1.4 0 412.0 mg/mL -1.4 0.84 15.73 -2.4 0 1 2 69.11 Å² 0 13.14 m³·mol^-1 5.1 Å³ 0 1 Yes No No No DB00737 390.9 0 0 5 2 4 5.7 5 0.00103 mg/mL 6.39 -5.6 8.16 1 2 0 6.48 Å² 5 119.39 m³·mol^-1 44.87 Å³ 4 1 No No Yes 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 DB00493 455.5 3 6 10 12 3 -0.1 6 0.146 mg/mL -1.4 -3.5 3.18 4.15 -1 9 3 173.51 Å² 8 105.11 m³·mol^-1 41.78 Å³ 3 1 Yes No No Yes DB14530 96.1 2 4 2 4 0 -1.3 0 53.5 mg/mL -0.84 -0.58 -3 -2 4 0 80.26 Å² 0 11.53 m³·mol^-1 5.81 Å³ 0 1 Yes No No No DB00202 290.4 0 2 11 6 0 -0.0 11 0.000757 mg/mL -8.4 -5.7 -6.8 2 2 0 52.6 Å² 11 100.94 m³·mol^-1 33.15 Å³ 0 1 Yes No No No DB00622 479.5 1 4 10 9 3 3.9 8 0.00247 mg/mL 3.56 -5.3 8.18 1 6 1 113.69 Å² 11 134.8 m³·mol^-1 49.95 Å³ 3 1 Yes No No Yes DB00145 75.1 2 2 2 3 0 -3.4 1 552.0 mg/mL -3.4 0.87 2.31 9.24 0 3 2 63.32 Å² 1 16 m³·mol^-1 6.65 Å³ 0 1 Yes No No No DB11279 385.6 0 0 7 2 3 6.1 7 0.0003 mg/mL 2.71 -6.2 5.36 1 1 0 6.25 Å² 7 150.57 m³·mol^-1 47.39 Å³ 3 1 Yes No Yes Yes DB09534 562.7 2 8 8 8 5 3.0 6 0.00571 mg/mL 4.1 -5 -1 -5 -2 8 2 142.88 Å² 6 143.56 m³·mol^-1 59.64 Å³ 5 1 No No No Yes DB00528 611.7 1 4 13 9 4 6.8 11 0.000156 mg/mL 6.41 -6.6 16.96 9.36 1 6 1 111.01 Å² 14 176.85 m³·mol^-1 66.2 Å³ 4 0 No No No Yes DB04938 378.9 1 1 9 2 3 6.4 8 0.000526 mg/mL 5.56 -5.9 15.1 -2.8 0 2 1 29.46 Å² 8 121.68 m³·mol^-1 41.97 Å³ 3 1 No Yes Yes Yes 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 DB01144 305.2 2 4 2 6 1 0.3 2 0.398 mg/mL 0.39 -2.9 7.94 0 4 2 120.32 Å² 2 59.98 m³·mol^-1 25.04 Å³ 1 1 Yes Yes No No DB08815 492.7 0 3 5 6 7 5.3 5 0.00789 mg/mL 4.56 -4.8 8.5 1 5 0 56.75 Å² 5 139.33 m³·mol^-1 56.26 Å³ 7 1 Yes No No No DB01119 230.7 1 2 0 4 2 1.0 0 0.552 mg/mL 1 -2.6 10.48 1.33 0 4 1 58.53 Å² 0 54.84 m³·mol^-1 20.98 Å³ 2 1 Yes Yes No No DB09472 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 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 DB00645 289.4 0 1 8 3 2 3.6 8 0.046 mg/mL 3.68 -3.8 15.88 8.36 1 3 0 29.54 Å² 8 87.07 m³·mol^-1 35.14 Å³ 2 1 Yes Yes Yes No DB04930 391.3 0 1 7 3 3 6.0 7 6.91e-05 mg/mL 5.7 -6.8 -3.7 0 1 0 35.53 Å² 7 114.28 m³·mol^-1 39.43 Å³ 3 1 No No Yes Yes DB00320 583.7 2 4 6 10 8 2.3 4 0.229 mg/mL 2.71 -3.4 9.71 8.39 1 6 3 118.21 Å² 4 159.39 m³·mol^-1 63.3 Å³ 8 1 No No No No DB12097 338.4 4 8 13 10 0 -3.4 9 18.7 mg/mL -3.9 -1.3 12.56 -3.6 0 8 4 167.66 Å² 9 63.91 m³·mol^-1 30.22 Å³ 0 1 Yes No No No DB00455 382.9 0 2 3 4 4 3.8 2 0.0134 mg/mL 4.55 -4.5 4.33 0 2 0 42.43 Å² 2 116.98 m³·mol^-1 41.67 Å³ 4 1 Yes Yes No No 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 DB00922 280.3 2 3 3 7 2 2.2 5 0.0881 mg/mL 2.16 -3.5 10.53 4.91 0 6 2 113.43 Å² 3 77.63 m³·mol^-1 28.67 Å³ 2 1 Yes Yes No No DB09319 494.6 2 5 9 8 5 4.3 7 0.00491 mg/mL 3.63 -5 3.29 -6.3 -1 5 2 113.01 Å² 7 128.25 m³·mol^-1 50.52 Å³ 5 1 Yes No No Yes DB13874 473.4 3 6 7 8 3 3.5 8 0.0366 mg/mL 4.59 -4.1 11.37 3.82 0 8 3 108.74 Å² 8 118.37 m³·mol^-1 41.41 Å³ 3 1 Yes Yes No Yes DB08907 444.5 4 4 9 5 4 3.2 5 0.0045 mg/mL 3.52 -5 12.57 -3 0 5 4 90.15 Å² 5 116.14 m³·mol^-1 46.5 Å³ 4 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 DB00947 606.8 2 3 14 3 4 9.1 15 0.00672 mg/mL 7.57 -5 10.32 -0.88 0 3 2 57.53 Å² 15 155.34 m³·mol^-1 65.88 Å³ 4 0 No No No Yes DB01117 366.8 1 3 3 3 4 5.6 2 0.000796 mg/mL 5 -5.7 5.53 -5.3 -1 3 1 54.37 Å² 2 103.11 m³·mol^-1 39.64 Å³ 4 1 Yes Yes No No DB14482 175.1 4 5 6 6 1 -1.2 2 625.0 mg/mL -1.9 0.5 4.36 -3 -1 5 3 110.05 Å² 2 47.58 m³·mol^-1 14.51 Å³ 1 1 Yes No No No DB01580 265.3 2 1 10 4 1 2.2 9 0.68 mg/mL 2.17 -2.6 14.09 9.67 1 4 2 50.72 Å² 9 76 m³·mol^-1 30.31 Å³ 1 1 Yes Yes No No DB06274 424.5 3 4 9 6 3 2.5 8 0.00834 mg/mL 0.82 -4.7 3.71 10.66 0 5 3 89.87 Å² 8 120.56 m³·mol^-1 46.77 Å³ 3 1 Yes Yes No Yes DB00536 59.1 2 0 0 3 0 -1.3 0 11.5 mg/mL -1.2 -0.71 12.55 1 3 3 75.89 Å² 0 25.86 m³·mol^-1 5.57 Å³ 0 1 Yes 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 DB04871 195.7 1 0 0 1 2 2.7 0 0.0709 mg/mL 2.83 -3.4 10.12 1 1 1 12.03 Å² 0 56.65 m³·mol^-1 21.51 Å³ 2 1 Yes Yes Yes No DB01199 609.7 2 2 4 8 7 6.0 2 0.000323 mg/mL 3.14 -6.3 6.45 8.12 1 5 2 80.62 Å² 2 187.06 m³·mol^-1 66.41 Å³ 7 1 No No No No DB00903 303.1 1 3 7 4 1 3.8 5 0.0194 mg/mL 3.66 -4.2 2.8 -5 -1 4 1 63.6 Å² 6 72.22 m³·mol^-1 28.57 Å³ 1 1 Yes Yes No No DB00596 428.9 2 4 4 4 4 2.6 2 0.022 mg/mL 2.7 -4.3 12.46 -3.4 0 4 2 74.6 Å² 2 105.37 m³·mol^-1 42.07 Å³ 4 1 Yes Yes No No DB00705 456.6 2 4 7 9 4 2.4 6 0.086 mg/mL 1.02 -3.7 9.39 6.82 0 6 3 110.43 Å² 5 126.64 m³·mol^-1 50.01 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 DB13074 474.6 4 3 12 9 4 2.2 9 0.00616 mg/mL 1.67 -4.9 12.4 8.34 1 4 6 144.9 Å² 9 133.14 m³·mol^-1 49.05 Å³ 4 1 No No No Yes DB11186 333.5 0 1 11 4 2 3.7 11 0.0231 mg/mL 3.97 -4.2 9.41 1 3 0 38.77 Å² 11 97.17 m³·mol^-1 39.25 Å³ 2 1 Yes Yes No No DB06695 627.7 2 5 19 12 4 5.6 17 0.00466 mg/mL 4.59 -5.1 17.89 4.48 0 8 2 154.03 Å² 17 176.43 m³·mol^-1 70.65 Å³ 4 0 No No No Yes DB09403 614.0 2 3 6 5 1 2.6 4 0.0537 mg/mL 2.99 -4.1 2.74 1.58 -1 4 2 83.63 Å² 4 104.18 m³·mol^-1 39.94 Å³ 1 1 No No No No DB00776 252.3 1 2 1 4 3 1.7 0 0.16 mg/mL 1.82 -3.2 13.18 -4.3 0 2 1 63.4 Å² 0 71.56 m³·mol^-1 25.72 Å³ 3 1 Yes Yes No No DB01365 163.3 1 0 3 1 1 2.3 3 0.457 mg/mL 2.52 -2.6 10.3 1 1 1 12.03 Å² 3 53.12 m³·mol^-1 19.79 Å³ 1 1 Yes Yes Yes No DB04816 240.2 2 4 2 4 3 2.7 0 0.305 mg/mL 3.61 -2.9 9.09 -4.4 0 4 2 74.6 Å² 0 65.11 m³·mol^-1 23.19 Å³ 3 1 Yes Yes No No DB01112 424.4 3 5 10 12 3 -0.3 6 0.284 mg/mL -0.9 -3.2 3.15 -1.1 -1 7 3 173.76 Å² 8 97.17 m³·mol^-1 38.75 Å³ 3 1 Yes No No Yes DB00184 162.2 0 1 1 2 2 1.2 1 93.3 mg/mL 1.16 -0.24 8.86 1 2 0 16.13 Å² 1 49.66 m³·mol^-1 18.59 Å³ 2 1 Yes Yes Yes No DB00794 218.3 2 2 2 4 2 1.2 2 1.04 mg/mL 1.12 -2.3 11.5 -6.2 0 2 2 58.2 Å² 2 59.04 m³·mol^-1 22.44 Å³ 2 1 Yes Yes No No DB08966 398.5 2 4 11 7 2 0.6 8 0.123 mg/mL -0.47 -3.5 15.9 6.26 1 6 2 101.57 Å² 9 111.54 m³·mol^-1 42.81 Å³ 2 1 Yes No No No DB00454 247.3 0 1 4 3 2 2.4 4 1.11 mg/mL 2.46 -2.4 8.16 1 2 0 29.54 Å² 4 72.48 m³·mol^-1 28.09 Å³ 2 1 Yes Yes Yes No DB01146 281.4 0 0 4 2 3 3.8 4 0.0188 mg/mL 3.66 -4.2 8.87 1 2 0 12.47 Å² 4 87.36 m³·mol^-1 32.97 Å³ 3 1 Yes Yes Yes No DB14491 114.1 0 4 0 4 0 2.1 0 13.1 mg/mL -0.041 -1.2 3.35 -2 4 0 80.26 Å² 2 46.28 m³·mol^-1 8.65 Å³ 0 1 Yes No No No DB00741 362.5 3 5 5 5 4 1.6 2 0.199 mg/mL 1.28 -3.3 12.59 -2.8 0 5 3 94.83 Å² 2 97.4 m³·mol^-1 39.45 Å³ 4 1 Yes Yes No No DB06702 411.6 1 2 12 4 2 5.5 11 0.00205 mg/mL 5.7 -5.3 14.98 10.64 1 3 1 49.77 Å² 11 124.08 m³·mol^-1 48.29 Å³ 2 0 No No No No DB14498 59.0 0 2 0 2 0 1.2 0 342.0 mg/mL -0.22 0.54 4.54 -1 2 0 40.13 Å² 0 23.48 m³·mol^-1 4.96 Å³ 0 1 Yes No No No DB09119 296.3 1 2 3 5 3 2.0 2 0.11 mg/mL 2.17 -3.4 15.96 -3.8 0 2 1 72.63 Å² 2 81.44 m³·mol^-1 30.19 Å³ 3 1 Yes Yes No No DB00504 283.4 1 1 3 2 4 4.5 2 0.0252 mg/mL 3.76 -4 10.36 9.41 1 2 1 23.47 Å² 2 87.24 m³·mol^-1 32.68 Å³ 4 1 Yes Yes Yes No DB00673 534.4 0 2 6 7 4 6.0 8 0.0194 mg/mL 5.22 -4.4 9.65 3.51 0 5 2 75.19 Å² 8 116.93 m³·mol^-1 45.56 Å³ 4 0 No No No Yes DB00766 199.2 2 4 4 6 2 -1.4 2 337.0 mg/mL -1.5 0.23 3.32 -2.6 -1 5 2 87.07 Å² 2 44.25 m³·mol^-1 18.13 Å³ 2 1 Yes No No No DB00312 226.3 2 3 4 5 1 2.0 4 0.864 mg/mL 1.89 -2.4 8.48 0 3 2 75.27 Å² 4 58 m³·mol^-1 23.41 Å³ 1 1 Yes Yes No No DB01329 645.7 4 11 14 17 5 0.0 8 0.286 mg/mL -0.9 -3.4 3.19 -1.7 -1 11 4 220.26 Å² 9 169.06 m³·mol^-1 60.97 Å³ 5 0 No No No Yes DB02530 103.1 1 2 2 3 0 -1.7 3 365.0 mg/mL -2.9 0.55 4.53 10.22 0 3 2 63.32 Å² 3 25.46 m³·mol^-1 10.62 Å³ 0 1 Yes No No No DB08604 289.5 1 1 3 2 2 4.9 2 0.00605 mg/mL 4.98 -4.7 7.68 -6.7 0 1 1 29.46 Å² 2 68.69 m³·mol^-1 25.92 Å³ 2 1 Yes Yes Yes No DB01627 406.5 5 5 12 8 2 0.4 7 29.3 mg/mL -0.32 -1.1 12.37 7.97 1 7 5 122.49 Å² 7 102.67 m³·mol^-1 43.65 Å³ 2 1 Yes Yes No No DB06228 435.9 1 3 6 8 4 2.4 5 0.01 mg/mL 1.9 -4.6 13.6 -1.6 0 5 1 88.18 Å² 5 104.74 m³·mol^-1 43.41 Å³ 4 1 Yes Yes No No DB00652 285.4 1 1 3 2 3 4.7 2 0.122 mg/mL 3.89 -3.4 7.59 12.4 1 2 1 23.47 Å² 2 89.8 m³·mol^-1 33.86 Å³ 3 1 Yes Yes Yes No DB09079 539.6 2 3 9 9 5 3.3 7 0.0309 mg/mL 2.79 -4.2 10.86 7.23 1 6 2 94.22 Å² 8 159.1 m³·mol^-1 58.79 Å³ 5 1 No No No Yes DB09056 317.5 0 0 6 2 2 5.7 6 0.000785 mg/mL 5.62 -5.6 8.49 1 2 0 12.47 Å² 6 99.61 m³·mol^-1 40.23 Å³ 2 1 No No Yes No 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 DB11760 380.4 1 4 2 7 5 3.6 2 0.101 mg/mL 2.11 -3.6 9.48 1.66 0 5 2 84.2 Å² 2 111.27 m³·mol^-1 35.82 Å³ 5 1 Yes Yes No No DB11221 244.2 2 3 5 4 2 3.0 3 0.148 mg/mL 3.97 -3.2 6.78 -4.8 -1 4 2 66.76 Å² 3 67.06 m³·mol^-1 24.81 Å³ 2 1 Yes Yes No No DB01228 352.5 1 1 7 4 3 4.2 6 0.00401 mg/mL 4.49 -4.9 12.37 9.48 1 3 1 41.57 Å² 6 107.77 m³·mol^-1 41.04 Å³ 3 1 Yes Yes No Yes DB09070 312.4 1 2 2 2 4 2.3 1 0.00722 mg/mL 3.1 -4.6 16.27 -1.7 0 2 1 37.3 Å² 0 91.73 m³·mol^-1 36.77 Å³ 4 1 Yes Yes Yes No DB11278 179.3 1 1 4 2 1 1.5 3 15.4 mg/mL 1.7 -1.1 13.88 8.86 1 2 1 23.47 Å² 3 54.98 m³·mol^-1 20.55 Å³ 1 1 Yes Yes Yes No DB11231 536.9 0 0 16 0 0 15.5 6 0.000397 mg/mL 11.93 -6.1 0 0 0 0 Å² 16 197.81 m³·mol^-1 73.69 Å³ 0 0 No No No No DB05013 430.5 3 5 7 6 4 1.9 3 0.279 mg/mL 2.51 -3.2 12.13 -2.8 0 5 3 104.06 Å² 4 117.86 m³·mol^-1 47.14 Å³ 4 1 Yes Yes No No DB06335 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 34.22 Å³ 5 1 Yes Yes No No DB13997 571.5 0 3 6 10 6 5.2 6 0.0412 mg/mL 3.38 -4.1 -0.6 0 8 0 97.85 Å² 6 140.76 m³·mol^-1 53.87 Å³ 6 1 No No No Yes DB00567 347.4 3 4 6 7 3 -2.1 3 0.297 mg/mL -2.1 -3.1 3.26 7.23 0 5 3 112.73 Å² 4 88.97 m³·mol^-1 32.52 Å³ 3 1 Yes No No No DB08916 485.9 2 3 9 8 4 3.6 7 0.0128 mg/mL 3.76 -4.6 12.49 8.81 1 7 2 88.61 Å² 8 131.38 m³·mol^-1 50.07 Å³ 4 1 Yes No No Yes DB01551 301.4 1 1 2 4 5 2.1 1 2.38 mg/mL 1.55 -2.1 14.15 9.33 1 4 1 41.93 Å² 1 83.64 m³·mol^-1 32.8 Å³ 5 1 Yes Yes No No DB00351 384.5 0 3 3 4 4 3.1 3 0.00336 mg/mL 3.72 -5.1 17.83 -4.9 0 3 0 60.44 Å² 3 108.66 m³·mol^-1 43.51 Å³ 4 1 Yes Yes No No DB06764 200.3 1 0 1 2 3 1.7 1 0.239 mg/mL 2.24 -2.9 10.17 1 2 1 24.39 Å² 1 61.48 m³·mol^-1 22.93 Å³ 3 1 Yes Yes Yes No DB00416 652.8 0 0 4 8 7 6.7 4 0.000123 mg/mL -1.8 -6.9 12.99 -4.3 2 4 0 55.38 Å² 4 211.94 m³·mol^-1 73.46 Å³ 7 1 No No No No DB09064 289.2 1 2 5 3 2 3.4 4 0.00779 mg/mL 3.62 -4.6 3.69 -4.9 -1 3 1 46.53 Å² 4 70.5 m³·mol^-1 28.08 Å³ 2 1 Yes Yes No No DB14487 59.0 0 2 0 2 0 1.2 0 49.9 mg/mL -0.22 -0.57 4.54 -1 2 0 40.13 Å² 0 23.48 m³·mol^-1 4.96 Å³ 0 1 Yes No No No DB06595 570.6 1 2 4 8 9 4.8 3 0.0157 mg/mL 5.43 -4.6 13.45 -0.83 0 4 1 77.73 Å² 3 162.61 m³·mol^-1 60.58 Å³ 9 0 No No No No DB09213 206.3 1 2 5 2 1 3.5 4 0.0684 mg/mL 3.84 -3.5 4.85 -1 2 1 37.3 Å² 4 60.73 m³·mol^-1 23.81 Å³ 1 1 Yes Yes Yes No DB00731 317.4 2 3 8 4 2 4.2 6 0.00848 mg/mL 4.03 -4.6 4 -1.1 -1 3 2 66.4 Å² 6 89.46 m³·mol^-1 35.55 Å³ 2 1 Yes Yes No No DB00150 204.2 2 2 4 4 2 -1.2 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 21.05 Å³ 2 1 Yes No No No DB13221 184.2 2 2 6 4 0 1.7 4 7.52 mg/mL 1.19 -1.4 11.75 -6.3 0 2 2 72.19 Å² 4 50.31 m³·mol^-1 19.82 Å³ 0 1 Yes Yes No No DB13284 275.3 1 4 1 5 2 0.4 1 0.679 mg/mL 0.57 -2.6 9.96 0 4 1 94.3 Å² 1 65.09 m³·mol^-1 26.34 Å³ 2 1 Yes Yes No No DB01409 392.5 1 2 6 5 5 2.3 5 -1.8 10.35 -4.3 1 3 1 59.06 Å² 5 109.18 m³·mol^-1 39.52 Å³ 5 1 Yes No No No DB01597 358.5 4 5 14 7 1 -1.0 9 0.1 mg/mL -1.3 -3.6 2.53 9.14 -1 6 4 129.72 Å² 11 92.85 m³·mol^-1 38.28 Å³ 1 1 Yes No No No DB01298 294.3 2 4 4 7 2 1.3 4 0.468 mg/mL 0.055 -2.8 10.55 2.17 0 5 2 104.86 Å² 3 75.49 m³·mol^-1 29.43 Å³ 2 1 Yes Yes No No DB06781 508.6 1 5 9 7 4 2.9 8 0.0097 mg/mL 3 -4.7 13.55 -3.4 0 5 1 106.97 Å² 8 125.38 m³·mol^-1 51.46 Å³ 4 1 No No No Yes DB09115 397.0 1 2 1 2 2 3.1 0 0.0815 mg/mL 3.69 -3.7 7.39 3.34 0 2 1 33.12 Å² 0 68.69 m³·mol^-1 25.9 Å³ 2 1 Yes No Yes 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 DB00487 333.4 1 3 2 6 3 1.4 2 1.23 mg/mL 0.88 -2.4 5.66 6.47 -1 6 1 64.09 Å² 3 90.77 m³·mol^-1 34.42 Å³ 3 1 Yes Yes No No DB01037 187.3 0 0 5 1 1 2.7 5 0.0254 mg/mL 2.85 -3.9 8.67 1 1 0 3.24 Å² 4 61.35 m³·mol^-1 22.69 Å³ 1 1 Yes Yes Yes No DB15598 125.1 1 2 1 3 1 -2.0 0 0.0102 mg/mL 0.55 -4.6 9.45 -3.6 0 3 0 49.36 Å² 0 44.27 m³·mol^-1 11.25 Å³ 3 1 Yes Yes No No DB00301 453.9 2 5 6 8 4 2.6 4 0.0545 mg/mL 2.44 -3.9 3.75 -0.93 -1 5 2 112.74 Å² 3 106.85 m³·mol^-1 41.69 Å³ 4 1 Yes Yes No No DB00173 135.1 1 3 0 5 2 -0.2 0 11.5 mg/mL -0.57 -1.1 10.29 5.32 0 4 2 80.48 Å² 0 38.22 m³·mol^-1 12.29 Å³ 2 1 Yes No No No DB00387 287.4 1 1 6 2 3 4.1 5 0.00984 mg/mL 3.79 -4.5 13.84 9.45 1 2 1 23.47 Å² 5 88.6 m³·mol^-1 34.43 Å³ 3 1 Yes Yes Yes No DB06605 459.5 1 4 5 9 5 2.2 5 0.0679 mg/mL 1.83 -3.8 13.12 -1.6 0 5 1 110.76 Å² 5 126.9 m³·mol^-1 49.62 Å³ 5 1 Yes Yes No No DB01330 575.6 4 10 12 15 4 -0.1 6 0.521 mg/mL -0.38 -3 3.23 -1.3 -2 11 4 219.93 Å² 9 153.55 m³·mol^-1 51.81 Å³ 4 0 No No No Yes DB09118 234.3 1 1 4 3 2 3.2 3 0.405 mg/mL 3.12 -2.8 14.34 -3.1 0 3 1 38.69 Å² 3 66.77 m³·mol^-1 26.21 Å³ 2 1 Yes Yes Yes No DB11575 766.9 3 8 10 15 7 4.7 8 0.0108 mg/mL 3.35 -4.8 3.77 1.79 -1 10 3 195.22 Å² 7 193.61 m³·mol^-1 79.37 Å³ 7 1 No No No Yes DB01063 411.6 1 2 8 5 4 2.9 7 0.0601 mg/mL 2.65 -3.8 15.46 8.07 1 5 1 47.02 Å² 7 121.7 m³·mol^-1 46.68 Å³ 4 1 Yes Yes No Yes DB11915 418.6 1 1 8 6 3 4.2 8 0.0383 mg/mL 3.65 -4 8.41 2 5 1 74.02 Å² 8 118.4 m³·mol^-1 48.97 Å³ 3 1 Yes Yes No Yes DB09101 447.9 2 4 9 6 3 6.1 7 0.00652 mg/mL 4.67 -4.8 6.16 -0.53 -1 6 2 87.07 Å² 7 116.26 m³·mol^-1 44.8 Å³ 3 1 Yes Yes No Yes DB00346 389.4 2 3 9 9 3 1.6 8 0.282 mg/mL 1.19 -3.1 14.64 7.3 1 8 2 111.83 Å² 8 107.11 m³·mol^-1 42.71 Å³ 3 1 Yes Yes No Yes DB00558 332.3 7 6 11 11 1 -3.1 6 7.31 mg/mL -5.8 -1.7 3.25 11.93 0 10 7 200.72 Å² 6 76.19 m³·mol^-1 31.24 Å³ 1 0 No No No No DB04339 179.2 3 4 7 5 0 -3.1 5 21.6 mg/mL -3.3 -0.92 1.84 9.14 -1 5 3 100.62 Å² 5 39.11 m³·mol^-1 16.69 Å³ 0 1 Yes No No No DB13781 339.4 4 3 12 8 2 -0.5 8 3.46 mg/mL -0.82 -2 9.95 8.76 1 6 4 103.29 Å² 8 88.13 m³·mol^-1 36.82 Å³ 2 1 Yes No No No DB00410 500.6 4 6 21 9 2 3.0 16 0.0265 mg/mL 2.45 -4.3 4.83 -2.7 -1 8 4 146.05 Å² 17 129.39 m³·mol^-1 55.5 Å³ 2 0 No No No No DB00176 318.3 1 0 9 4 1 2.6 10 0.00734 mg/mL 2.8 -4.6 8.86 1 4 1 56.84 Å² 10 79.2 m³·mol^-1 32.44 Å³ 1 1 Yes Yes No No DB00517 282.4 0 1 7 3 2 4.1 7 9.67e-05 mg/mL -0.67 -6.6 -7.1 1 1 0 26.3 Å² 7 93.26 m³·mol^-1 34.09 Å³ 2 1 Yes No Yes No DB00751 249.3 1 0 0 3 4 1.9 0 0.163 mg/mL 3.07 -3.2 8.77 1 3 1 41.62 Å² 0 76.9 m³·mol^-1 27.33 Å³ 4 1 Yes Yes No No DB00214 348.4 3 4 7 7 2 2.6 5 0.0596 mg/mL 1.86 -3.8 5.92 4.2 -1 5 3 100.19 Å² 4 91.89 m³·mol^-1 36.15 Å³ 2 1 Yes Yes No 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 DB00991 293.3 1 3 6 4 3 3.4 5 0.0325 mg/mL 3.46 -4 4.95 -0.59 -1 3 1 63.33 Å² 5 81.88 m³·mol^-1 31.69 Å³ 3 1 Yes Yes No No DB06016 427.4 1 1 7 5 3 4.3 5 0.0279 mg/mL 4.06 -4.2 15.68 7.91 1 3 1 38.82 Å² 5 117.81 m³·mol^-1 48.07 Å³ 3 1 Yes Yes Yes No DB01001 239.3 4 3 8 4 1 0.9 5 2.15 mg/mL 0.34 -2 10.12 9.4 1 4 4 72.72 Å² 5 67.87 m³·mol^-1 26.86 Å³ 1 1 Yes Yes No No DB14656 245.7 2 2 7 5 1 1.2 6 1.39 mg/mL 1.21 -2.2 13.61 -3.4 0 3 2 81.78 Å² 6 57.41 m³·mol^-1 23.8 Å³ 1 1 Yes Yes No No DB01017 457.5 5 7 7 10 4 1.1 2 3.07 mg/mL -3.3 -2.2 -2.3 8.25 -1 9 5 164.63 Å² 3 122.54 m³·mol^-1 45.9 Å³ 4 1 Yes No No No DB13228 239.3 0 2 0 3 2 2.0 1 7.25 mg/mL 0.72 -1.5 -1.4 0 3 0 37.38 Å² 1 63.82 m³·mol^-1 22.88 Å³ 2 1 Yes Yes Yes No DB00951 137.1 2 2 2 4 1 -0.6 1 34.9 mg/mL -0.69 -0.59 13.61 3.35 0 3 2 68.01 Å² 1 37.46 m³·mol^-1 13.21 Å³ 1 1 Yes No No No DB01297 266.3 3 2 9 5 1 0.8 7 0.49 mg/mL 0.83 -2.7 14.03 9.67 1 4 3 70.59 Å² 7 75.24 m³·mol^-1 30.39 Å³ 1 1 Yes Yes No No DB08880 270.2 2 3 4 4 1 3.2 3 0.0124 mg/mL 2.14 -4.3 5.48 -3.2 -1 3 2 73.12 Å² 3 64.39 m³·mol^-1 23.15 Å³ 1 1 Yes Yes No No DB00668 183.2 4 3 6 4 1 -0.0 3 18.6 mg/mL -0.43 -0.99 9.69 8.91 1 4 4 72.72 Å² 3 49.23 m³·mol^-1 19.04 Å³ 1 1 Yes No No No DB00274 471.5 2 8 11 12 3 -0.8 9 2.16 mg/mL -0.65 -2.3 3.38 -1.7 -1 9 2 163.33 Å² 9 124.57 m³·mol^-1 44.5 Å³ 3 1 Yes No No Yes DB01602 465.5 2 4 11 10 3 2.0 10 0.123 mg/mL 1.47 -3.6 11.72 7.44 1 6 2 137.26 Å² 10 113.76 m³·mol^-1 46.8 Å³ 3 1 Yes Yes No Yes DB08910 273.2 2 4 1 7 3 -0.0 1 2.57 mg/mL -0.16 -2 11.59 1.56 0 5 2 109.57 Å² 1 69.03 m³·mol^-1 25.81 Å³ 3 1 Yes Yes No No DB00957 369.5 1 2 5 4 4 3.8 4 0.00531 mg/mL 4.11 -4.8 11.47 3.11 0 3 1 58.89 Å² 3 105 m³·mol^-1 42.79 Å³ 4 1 Yes Yes No No DB00912 452.6 2 3 12 6 3 5.1 10 0.00294 mg/mL 3.95 -5.2 3.68 4.82 -1 5 2 78.87 Å² 10 131.83 m³·mol^-1 51.49 Å³ 3 1 Yes No No Yes DB01074 277.5 1 0 4 1 3 6.8 4 2.72e-05 mg/mL 5.53 -7 10.58 1 1 1 12.03 Å² 4 87.23 m³·mol^-1 36.22 Å³ 3 1 No Yes Yes No DB09049 651.8 2 2 26 12 5 0.9 24 0.0566 mg/mL 1.36 -4.1 10.14 8.54 1 12 2 126.77 Å² 24 171.68 m³·mol^-1 72.87 Å³ 5 0 No No No Yes DB09185 237.3 1 0 5 4 2 1.4 5 1.24 mg/mL 1.49 -2.3 8.19 1 4 1 39.72 Å² 5 65.2 m³·mol^-1 26.32 Å³ 2 1 Yes Yes Yes No DB01230 176.2 1 1 1 4 2 0.9 1 0.979 mg/mL 0.8 -2.3 14.95 0.99 0 4 1 64.68 Å² 1 45.7 m³·mol^-1 17.04 Å³ 2 1 Yes Yes No No DB00808 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 36.34 Å³ 3 1 Yes Yes No No DB00209 392.5 1 2 6 4 5 4.3 5 6.68e-05 mg/mL -0.5 -6.8 11.05 -4.5 1 2 1 46.53 Å² 5 124.04 m³·mol^-1 43.25 Å³ 5 1 Yes No No No DB00607 414.5 2 4 7 7 4 2.9 5 0.0172 mg/mL 2.29 -4.4 3.31 -1.9 -1 5 2 95.94 Å² 5 108.14 m³·mol^-1 42.22 Å³ 4 1 Yes Yes No No DB06262 213.2 4 5 5 6 1 -2.3 3 15.3 mg/mL -2.7 -1.1 1.46 8.72 0 6 5 124.01 Å² 3 50.29 m³·mol^-1 19.85 Å³ 1 1 Yes No No No DB00923 519.6 4 9 13 13 4 -3.1 9 0.197 mg/mL -3.2 -3.4 2.55 9.14 -1 10 4 193.63 Å² 10 139.87 m³·mol^-1 49.27 Å³ 4 1 No No No Yes DB09371 298.4 1 2 2 2 4 2.1 1 0.00982 mg/mL 2.81 -4.5 16.21 -1.7 0 2 1 37.3 Å² 0 87.18 m³·mol^-1 34.79 Å³ 4 1 Yes Yes Yes No DB01558 316.2 1 2 1 4 3 2.3 1 0.0399 mg/mL 2.54 -3.9 12.24 2.68 0 3 1 54.35 Å² 1 76.99 m³·mol^-1 28.11 Å³ 3 1 Yes Yes No No DB00695 330.7 3 4 6 7 2 1.7 5 0.118 mg/mL 1.75 -3.4 4.25 -1.5 -1 5 3 122.63 Å² 5 77.47 m³·mol^-1 30.55 Å³ 2 1 Yes Yes No No DB06413 273.4 1 2 3 3 2 1.7 5 0.622 mg/mL 1.53 -2.6 8.84 -4.4 0 2 1 60.16 Å² 5 77.39 m³·mol^-1 28.2 Å³ 2 1 Yes Yes No No DB00405 319.2 0 1 5 2 2 3.6 5 0.0127 mg/mL 3.75 -4.4 9.48 1 2 0 16.13 Å² 5 83.67 m³·mol^-1 31.84 Å³ 2 1 Yes Yes Yes No DB00962 305.3 0 4 4 6 3 1.4 4 0.0403 mg/mL 1.53 -3.9 0.3 0 4 0 74.29 Å² 3 97.24 m³·mol^-1 32.09 Å³ 3 1 Yes Yes No No DB01247 231.3 2 2 5 5 2 1.6 4 0.224 mg/mL 1.43 -3 12.02 3.12 0 3 2 67.16 Å² 4 74.78 m³·mol^-1 24.51 Å³ 2 1 Yes Yes No No DB12674 784.9 3 4 6 14 10 3.9 4 0.0646 mg/mL 4.52 -4.1 9.35 7.2 1 11 4 164.28 Å² 4 205.9 m³·mol^-1 81.25 Å³ 10 0 No No No No DB14763 251.7 2 0 1 5 2 0.9 1 0.246 mg/mL 1.7 -3 16.13 8.18 1 5 2 80 Å² 1 68.84 m³·mol^-1 25.51 Å³ 2 1 Yes Yes No No DB01340 417.5 1 4 8 8 3 1.4 9 1.06 mg/mL -0.0079 -2.6 3.41 5.35 -1 6 2 99.18 Å² 9 110.56 m³·mol^-1 44.73 Å³ 3 1 Yes Yes No Yes DB00478 179.3 1 0 1 1 3 2.6 1 0.00915 mg/mL 2.22 -4.3 10.14 1 1 1 26.02 Å² 1 54.52 m³·mol^-1 21.79 Å³ 3 1 Yes Yes Yes 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 DB02659 408.6 4 5 8 5 4 3.5 4 0.0738 mg/mL 2.48 -3.7 4.48 -0.16 -1 5 4 97.99 Å² 4 110.79 m³·mol^-1 46.93 Å³ 4 1 Yes Yes No No DB12867 381.4 0 2 6 5 4 4.4 6 0.0306 mg/mL 3.79 -4.1 11.67 8.55 1 4 1 58.36 Å² 6 106.34 m³·mol^-1 41.85 Å³ 4 1 Yes Yes No Yes DB01009 254.3 1 3 5 3 2 3.3 4 0.0213 mg/mL 3.61 -4.1 3.88 -7.5 -1 3 1 54.37 Å² 4 72.52 m³·mol^-1 26.56 Å³ 2 1 Yes Yes No No DB11160 255.4 0 0 6 2 2 3.8 6 0.0423 mg/mL 3.93 -3.8 8.78 1 2 0 12.47 Å² 6 80.28 m³·mol^-1 29.99 Å³ 2 1 Yes Yes Yes No DB14643 472.6 1 5 8 7 4 3.2 7 0.00637 mg/mL 3.14 -4.9 14.8 -2.9 0 5 1 106.97 Å² 7 125.97 m³·mol^-1 50.86 Å³ 4 1 Yes Yes No Yes DB00398 464.8 3 3 8 7 3 4.0 6 0.00171 mg/mL 4.34 -5.4 11.55 2.03 0 3 3 92.35 Å² 6 114.52 m³·mol^-1 41.11 Å³ 3 1 Yes Yes No Yes DB11753 697.8 6 8 8 13 4 4.9 3 0.0147 mg/mL 4.17 -4.7 7.09 -1.1 -1 11 6 201.31 Å² 3 187.8 m³·mol^-1 72.6 Å³ 4 0 No No No No DB00608 319.9 1 1 8 3 2 4.7 8 0.0175 mg/mL 3.93 -4.3 10.32 2 3 1 28.16 Å² 8 96.42 m³·mol^-1 37.29 Å³ 2 1 Yes Yes Yes No DB06791 1096.3 12 10 21 21 6 2.4 17 0.00496 mg/mL -0.33 -5.3 9.43 10.26 2 12 13 355.08 Å² 17 292.92 m³·mol^-1 114.68 Å³ 6 0 No No No Yes DB09313 1268.9 6 8 17 13 2 2.7 10 0.0152 mg/mL 3.75 -4.9 2.13 -1.7 -1 8 6 194.24 Å² 10 214.05 m³·mol^-1 82.94 Å³ 2 0 No No No No DB09502 182.1 4 5 9 5 0 -2.4 5 139.0 mg/mL -2.7 -0.12 10.32 -3 0 5 4 97.99 Å² 5 35.65 m³·mol^-1 15.54 Å³ 0 1 Yes No No No DB00497 315.4 1 2 2 5 5 1.1 1 5.59 mg/mL 1.03 -1.8 13.57 8.77 1 5 1 59 Å² 1 84.04 m³·mol^-1 32.79 Å³ 5 1 Yes Yes No No DB01620 240.3 0 1 5 2 2 3.0 5 0.377 mg/mL 2.98 -2.8 9.48 1 2 0 16.13 Å² 5 76.05 m³·mol^-1 28.41 Å³ 2 1 Yes Yes Yes No DB00153 396.6 1 1 6 1 3 7.4 4 0.000433 mg/mL 7.05 -6 18.38 -1.3 0 1 1 20.23 Å² 5 128.89 m³·mol^-1 50.73 Å³ 3 1 No No Yes No DB00715 329.4 1 0 4 4 4 3.5 4 0.00853 mg/mL 3.15 -4.6 9.77 1 4 1 39.72 Å² 4 88.02 m³·mol^-1 34.48 Å³ 4 1 Yes Yes Yes No DB06783 211.9 0 6 0 6 0 0.4 6 -0.26 -4 6 0 142.74 Å² 0 39.93 m³·mol^-1 16.92 Å³ 0 1 No No No No DB00563 454.4 5 9 12 13 3 -0.4 9 0.0819 mg/mL -2.3 -3.7 2.95 14.55 -2 12 6 205.92 Å² 9 137.57 m³·mol^-1 45.43 Å³ 3 0 No No No Yes DB04824 318.3 2 3 4 4 4 3.8 2 0.00992 mg/mL 4.35 -4.5 9.16 -6 0 3 2 66.76 Å² 2 91.04 m³·mol^-1 32.65 Å³ 4 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 DB00215 324.4 0 1 5 3 3 3.2 6 0.00588 mg/mL 3.76 -4.7 9.78 1 3 0 36.26 Å² 5 94.02 m³·mol^-1 35.4 Å³ 3 1 Yes Yes Yes No DB00270 371.4 1 4 6 8 3 2.6 4 0.228 mg/mL 2 -3.2 5.33 0 5 1 103.55 Å² 6 100.08 m³·mol^-1 37.39 Å³ 3 1 Yes Yes No Yes DB09383 372.5 2 5 4 5 4 1.9 2 0.0711 mg/mL 2.02 -3.7 12.44 -3.3 0 5 2 91.67 Å² 2 102.04 m³·mol^-1 40.19 Å³ 4 1 Yes Yes No No DB13953 376.5 1 2 4 3 5 5.6 3 0.000189 mg/mL 5.71 -6.3 19.38 -0.88 0 2 1 46.53 Å² 3 109.73 m³·mol^-1 44.07 Å³ 5 1 No No No No DB06147 255.3 2 3 3 5 2 1.1 3 0.921 mg/mL 0.98 -2.4 6.93 2.04 -1 4 2 85.08 Å² 2 62.27 m³·mol^-1 23.96 Å³ 2 1 Yes Yes No No DB01218 500.4 1 1 11 2 3 8.6 11 0.000111 mg/mL 8.06 -6.7 14.47 10.05 1 2 1 23.47 Å² 11 131.66 m³·mol^-1 51.53 Å³ 3 0 No No No Yes DB00806 278.3 0 4 5 7 2 1.6 5 5.17 mg/mL 0.23 -1.7 19.64 -0.93 0 4 0 75.51 Å² 5 73.52 m³·mol^-1 29.27 Å³ 2 1 Yes Yes No No DB00581 342.3 8 8 13 11 2 -4.4 5 792.0 mg/mL -4.5 0.36 10.28 -3 0 11 8 189.53 Å² 5 68.77 m³·mol^-1 31.49 Å³ 2 0 No No No No DB09378 378.4 3 5 5 5 4 1.5 2 0.261 mg/mL 0.93 -3.2 12.58 -2.9 0 5 3 94.83 Å² 2 98.32 m³·mol^-1 38.9 Å³ 4 1 Yes Yes No No DB09292 411.5 2 4 14 6 2 3.7 12 0.000942 mg/mL 3.79 -5.6 4.18 -1.6 -1 4 2 92.7 Å² 12 114.06 m³·mol^-1 44.48 Å³ 2 1 Yes Yes No No DB13851 312.4 0 0 2 5 4 3.4 2 0.276 mg/mL 3.84 -3 -3.9 0 5 0 46.15 Å² 2 79.41 m³·mol^-1 34.08 Å³ 4 1 Yes Yes No No DB06817 444.4 3 7 9 11 3 2.2 6 -0.39 5.62 -1.5 -1 7 3 150.02 Å² 6 112.59 m³·mol^-1 42.47 Å³ 3 1 Yes Yes No Yes DB00802 416.5 0 4 10 9 3 2.8 9 0.252 mg/mL 2.81 -3.2 7.5 1 6 0 81.05 Å² 9 118.59 m³·mol^-1 45.56 Å³ 3 1 Yes Yes No Yes DB00328 357.8 1 3 6 5 3 4.0 5 0.0024 mg/mL 3.53 -5.2 3.79 -2.9 -1 4 1 68.53 Å² 4 94.81 m³·mol^-1 36.64 Å³ 3 1 Yes Yes No No DB00726 294.4 0 0 4 2 3 4.7 4 0.026 mg/mL 4.76 -4 9.42 1 2 0 6.48 Å² 4 95.02 m³·mol^-1 35.67 Å³ 3 1 Yes Yes Yes No DB04835 513.7 1 3 9 6 5 5.1 8 0.0106 mg/mL 3.63 -4.7 13.98 9.65 1 4 1 63.05 Å² 8 142.88 m³·mol^-1 56.02 Å³ 5 1 No No No Yes DB11246 195.1 5 7 9 7 0 -2.4 5 37.9 mg/mL -3.4 -1.1 3.39 -3 -1 7 5 141.28 Å² 10 49.11 m³·mol^-1 16.62 Å³ 0 1 Yes No No No DB12821 238.0 0 0 1 0 0 3.7 3 0.0485 mg/mL 3.48 -3.7 0 0 0 0 Å² 3 22.21 m³·mol^-1 9.22 Å³ 0 1 Yes No Yes No DB00219 348.5 1 2 10 4 2 4.1 9 0.000136 mg/mL -0.2 -6.4 11.53 -4.3 1 2 1 46.53 Å² 9 112.61 m³·mol^-1 40.65 Å³ 2 1 Yes Yes No No DB00333 309.4 0 1 7 2 2 4.3 7 0.0059 mg/mL 5.01 -4.7 19.79 9.12 1 2 0 20.31 Å² 7 97.27 m³·mol^-1 36.28 Å³ 2 1 No Yes Yes No DB09555 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 7 80.85 m³·mol^-1 30.81 Å³ 2 1 Yes Yes Yes No 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 DB14499 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 DB01576 135.2 1 0 2 1 1 1.6 2 1.74 mg/mL 1.8 -1.9 10.01 1 1 1 26.02 Å² 2 43.71 m³·mol^-1 16.08 Å³ 1 1 Yes No Yes No DB00348 329.2 0 5 2 6 2 2.3 3 0.00811 mg/mL 3.13 -4.6 2.71 -7.3 -1 5 0 97.03 Å² 4 72.35 m³·mol^-1 26.74 Å³ 2 1 Yes Yes No No DB01054 360.4 1 4 6 8 2 2.7 4 0.0142 mg/mL 2.17 -4.4 5.43 0 5 1 110.45 Å² 7 96.91 m³·mol^-1 36.25 Å³ 2 1 Yes Yes No No DB05294 475.4 1 2 6 6 4 4.9 6 0.0102 mg/mL 4.54 -4.7 13.8 9.13 1 6 1 59.51 Å² 6 118.63 m³·mol^-1 47.1 Å³ 4 1 Yes Yes No Yes DB11207 248.3 0 1 7 3 1 3.8 6 0.00738 mg/mL 3.97 -4.5 -4.8 0 2 0 35.53 Å² 7 72.71 m³·mol^-1 28.33 Å³ 1 1 Yes Yes Yes No DB00318 299.4 1 1 2 4 5 1.8 1 0.577 mg/mL 1.34 -2.7 13.78 9.19 1 4 1 41.93 Å² 1 84.6 m³·mol^-1 31.95 Å³ 5 1 Yes Yes No No DB00577 324.3 2 4 8 10 2 0.6 8 3.55 mg/mL -0.45 -2 8.1 7.36 1 8 3 146.85 Å² 8 80.63 m³·mol^-1 31.96 Å³ 2 1 Yes No No No DB09063 558.1 3 4 9 8 4 6.4 9 0.00222 mg/mL 5.81 -5.4 11.58 10.07 1 8 3 105.24 Å² 9 153.86 m³·mol^-1 61.33 Å³ 4 0 No No No Yes DB01115 346.3 1 4 5 8 2 2.3 3 0.0177 mg/mL 1.82 -4.3 5.33 0 5 1 110.45 Å² 6 92.16 m³·mol^-1 33.85 Å³ 2 1 Yes Yes No No DB00190 226.2 5 4 7 6 1 -2.1 4 3.73 mg/mL -1.2 -1.8 2.35 5.66 -1 6 5 115.81 Å² 4 68.77 m³·mol^-1 21.81 Å³ 1 1 Yes No No No DB08873 519.7 4 5 14 10 3 3.1 9 0.0234 mg/mL 1.78 -4.4 12.44 -0.91 0 5 4 150.7 Å² 10 138.2 m³·mol^-1 56.78 Å³ 3 1 No No No Yes DB06213 390.4 5 8 8 13 4 -2.3 4 4.85 mg/mL -2.3 -1.9 12.37 1.63 0 10 5 186.46 Å² 4 95.48 m³·mol^-1 37.48 Å³ 4 1 Yes No No No DB01133 318.6 4 6 8 6 1 -0.3 4 6.97 mg/mL 1.32 -1.7 1.03 -2 6 4 115.06 Å² 4 65.11 m³·mol^-1 25.37 Å³ 1 1 Yes Yes No No DB12107 297.1 3 4 8 6 2 0.4 5 0.155 mg/mL 1.86 -3.3 3.75 -2.6 -1 5 3 95.86 Å² 5 67.14 m³·mol^-1 29.67 Å³ 2 1 Yes Yes No No DB11327 252.3 0 2 3 4 2 0.5 3 0.0511 mg/mL 0.83 -3.7 0.55 0 2 0 53.88 Å² 3 63.28 m³·mol^-1 23.24 Å³ 2 1 Yes Yes No No DB01084 302.4 0 1 5 5 3 2.2 5 1.44 mg/mL 2.49 -2.3 8.68 1 4 0 33.53 Å² 5 90.47 m³·mol^-1 35.49 Å³ 3 1 Yes Yes Yes No DB14212 152.1 1 2 3 3 1 1.4 2 3.69 mg/mL 1.67 -1.6 8.5 -6.1 0 2 1 46.53 Å² 2 40.06 m³·mol^-1 15.15 Å³ 1 1 Yes No No No DB11102 223.2 3 4 7 5 1 0.7 4 2.51 mg/mL 0.59 -2 3.67 -2 -1 4 3 86.63 Å² 4 56.54 m³·mol^-1 22.25 Å³ 1 1 Yes Yes No No DB13624 179.3 1 0 4 2 1 2.1 4 0.783 mg/mL 2.08 -2.4 10.04 1 2 1 21.26 Å² 4 54.94 m³·mol^-1 20.79 Å³ 1 1 Yes Yes Yes No DB00899 376.4 0 3 10 7 2 1.8 9 0.591 mg/mL 1.52 -2.8 7.51 1 4 0 76.15 Å² 9 100.56 m³·mol^-1 40.82 Å³ 2 1 Yes Yes No No DB09053 440.5 1 4 6 8 5 3.5 4 0.0203 mg/mL 3.63 -4.3 19.7 6.58 0 5 1 99.16 Å² 5 138.07 m³·mol^-1 47.84 Å³ 5 1 Yes No No No DB00800 305.8 4 3 4 4 3 2.8 1 0.272 mg/mL 1.92 -3 8.12 10.4 1 4 4 72.72 Å² 1 82.68 m³·mol^-1 30.71 Å³ 3 1 Yes Yes No No DB00811 244.2 4 6 6 9 2 -2.4 3 33.2 mg/mL -2.8 -0.87 11.88 -1.2 0 7 4 143.72 Å² 3 64.57 m³·mol^-1 22.18 Å³ 2 1 Yes No No No DB00334 312.4 1 0 1 4 4 2.8 0 0.0942 mg/mL 3.39 -3.5 14.17 7.24 1 4 1 30.87 Å² 0 93.87 m³·mol^-1 35.37 Å³ 4 1 Yes Yes Yes No DB01006 285.3 0 4 3 5 3 2.7 5 0.0799 mg/mL 2.94 -3.6 2.17 0 4 0 78.29 Å² 3 94.47 m³·mol^-1 29.59 Å³ 3 1 Yes Yes No No DB00884 283.1 5 8 9 8 1 -3.1 4 10.4 mg/mL -3.3 -1.4 0.68 4.91 -2 8 5 148.18 Å² 4 57.12 m³·mol^-1 21.91 Å³ 1 1 Yes No No No DB13179 814.0 0 5 12 16 4 4.2 12 0.0192 mg/mL 4.3 -4.6 19.62 7.87 1 12 0 184.19 Å² 12 201.15 m³·mol^-1 86.05 Å³ 4 0 No No 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 DB00429 367.5 3 5 14 5 1 4.3 12 0.0708 mg/mL 2.89 -3.7 4.36 -1.3 -1 5 4 97.99 Å² 15 105.11 m³·mol^-1 42.54 Å³ 1 1 Yes No No No DB01608 365.5 1 2 5 4 4 3.7 5 0.059 mg/mL 3.11 -3.8 15.18 8.37 1 4 1 50.5 Å² 4 108.4 m³·mol^-1 40.87 Å³ 4 1 Yes Yes No No DB06797 232.3 2 2 8 6 0 1.3 8 1.22 mg/mL 1.21 -2.3 15.24 0 2 2 104.64 Å² 8 57.59 m³·mol^-1 24.36 Å³ 0 1 Yes Yes No No DB00469 337.4 2 5 4 7 3 1.1 1 0.257 mg/mL -0.12 -3.1 2.21 4.26 -1 5 2 99.6 Å² 2 83.93 m³·mol^-1 31.96 Å³ 3 1 Yes Yes No No DB04898 473.6 4 4 14 10 3 2.1 10 0.0845 mg/mL 0.87 -3.8 9.64 5.48 0 7 4 146.35 Å² 11 126.57 m³·mol^-1 52.15 Å³ 3 1 Yes Yes No Yes DB08797 137.1 2 2 2 3 1 0.9 1 7.82 mg/mL 1.17 -1.2 8.21 -1.8 0 2 2 63.32 Å² 1 37.12 m³·mol^-1 13.22 Å³ 1 1 Yes No No No DB00993 277.3 0 6 2 9 3 1.0 2 1.07 mg/mL 1.17 -2.4 8.65 4 0 6 1 118.1 Å² 3 70.95 m³·mol^-1 24.26 Å³ 3 1 Yes Yes No No DB00423 241.2 2 2 8 6 1 0.5 7 4.21 mg/mL 0.45 -1.8 13.6 -3.4 0 4 2 91.01 Å² 7 59.07 m³·mol^-1 24.28 Å³ 1 1 Yes Yes No No DB00035 1069.2 13 12 24 26 4 -3.6 20 0.11 mg/mL -6.1 -4 9.5 11.77 1 15 14 435.41 Å² 19 279.78 m³·mol^-1 104.78 Å³ 4 0 No No No Yes DB05990 420.6 3 4 8 4 4 5.7 5 0.011 mg/mL 4.52 -4.6 4.6 -0.16 -1 4 3 77.76 Å² 5 118.35 m³·mol^-1 49.74 Å³ 4 1 Yes No No No 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 DB00953 269.3 0 2 5 5 3 2.0 5 0.338 mg/mL 1.77 -2.9 17.24 9.56 1 3 1 49.74 Å² 5 93.13 m³·mol^-1 30 Å³ 3 1 Yes Yes No No DB06608 463.5 2 1 9 6 3 5.4 10 0.00137 mg/mL 4.97 -5.5 17.14 10.2 1 5 2 78.63 Å² 10 122.55 m³·mol^-1 47.38 Å³ 3 1 Yes Yes No Yes DB00771 352.4 1 2 6 4 4 3.2 5 0.000377 mg/mL -1.1 -6 11.05 -4.5 1 2 1 46.53 Å² 5 112.14 m³·mol^-1 38.76 Å³ 4 1 Yes No No No DB09074 434.5 0 4 6 7 5 3.5 4 0.0601 mg/mL 1.96 -3.9 9.96 -0.9 0 4 1 82.08 Å² 4 117.53 m³·mol^-1 43.81 Å³ 5 1 Yes Yes No No DB00734 410.5 0 3 4 6 5 4.4 4 0.171 mg/mL 2.63 -3.4 8.76 1 4 0 61.94 Å² 4 114.55 m³·mol^-1 45.27 Å³ 5 1 Yes Yes No No DB01357 310.4 1 1 3 2 4 4.1 2 0.00377 mg/mL 4.04 -4.9 17.59 -1.7 0 2 1 29.46 Å² 1 91.86 m³·mol^-1 36.7 Å³ 4 1 Yes Yes Yes No DB12532 467.6 1 3 15 6 2 3.7 12 0.0102 mg/mL 3.16 -4.7 15.59 5.78 0 4 1 64.09 Å² 12 138.53 m³·mol^-1 52.95 Å³ 2 1 Yes No No No DB09133 613.9 3 4 6 6 1 1.8 3 0.123 mg/mL 2.73 -3.7 2.13 -1.7 -1 4 3 95.5 Å² 3 102.24 m³·mol^-1 38.58 Å³ 1 1 No No No No DB08946 570.9 2 2 5 3 1 3.8 4 0.0138 mg/mL 4.58 -4.6 2.85 1.76 -1 3 2 63.32 Å² 4 95.93 m³·mol^-1 36.91 Å³ 1 1 No 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 DB00689 405.4 3 5 9 9 3 -2.8 6 0.148 mg/mL -3 -3.4 3.34 7.44 0 6 3 139.03 Å² 7 99.9 m³·mol^-1 37.64 Å³ 3 1 Yes No No Yes DB00920 309.4 0 1 0 2 4 3.2 0 0.00787 mg/mL 3.35 -4.6 12.3 7.15 1 2 0 20.31 Å² 0 101.73 m³·mol^-1 34.61 Å³ 4 1 Yes Yes Yes No DB00945 180.2 1 3 4 4 1 1.2 3 1.46 mg/mL 1.24 -2.1 3.41 -7.1 -1 3 1 63.6 Å² 3 44.45 m³·mol^-1 17.1 Å³ 1 1 Yes Yes No No DB00615 847.0 5 7 8 15 6 6.3 5 0.017 mg/mL 4.19 -4.7 7.93 8.62 1 13 5 205.55 Å² 5 232.64 m³·mol^-1 90.72 Å³ 6 0 No No No No DB00236 356.1 0 2 6 4 1 0.3 4 2.24 mg/mL 0.41 -2.2 -0.72 0 2 0 40.62 Å² 4 69.45 m³·mol^-1 28.44 Å³ 1 1 Yes Yes No No DB09225 331.9 0 0 4 2 3 4.8 4 0.000777 mg/mL 4.51 -5.6 8.92 1 2 0 12.47 Å² 4 97.61 m³·mol^-1 36.21 Å³ 3 1 Yes Yes Yes No DB08881 489.9 1 4 7 6 4 4.9 7 0.000362 mg/mL 4.62 -6.1 7.17 3.2 0 4 2 91.92 Å² 6 121.97 m³·mol^-1 48.1 Å³ 4 1 Yes No No Yes DB04946 426.5 0 2 8 6 4 4.1 8 0.0304 mg/mL 3.22 -4.2 16.14 7.91 1 5 0 64.8 Å² 8 116.65 m³·mol^-1 46.51 Å³ 4 1 Yes Yes No Yes DB00296 274.4 1 1 5 3 2 3.6 4 0.253 mg/mL 4.07 -3 13.62 7.82 1 2 1 32.34 Å² 4 85.59 m³·mol^-1 32.67 Å³ 2 1 Yes Yes Yes No DB06821 280.3 2 4 4 7 2 0.3 4 0.313 mg/mL 0.23 -3 7.06 1.98 0 6 2 107.2 Å² 3 70.66 m³·mol^-1 26.24 Å³ 2 1 Yes Yes No No DB00260 102.1 2 1 0 4 1 -1.5 0 877.0 mg/mL -2.4 0.93 4.21 8.36 0 3 2 64.35 Å² 0 21.85 m³·mol^-1 8.87 Å³ 1 1 Yes No No No DB08987 276.4 1 1 8 3 1 4.0 7 0.19 mg/mL 4.46 -3.2 13.62 8.59 1 2 1 32.34 Å² 7 87.47 m³·mol^-1 33.47 Å³ 1 1 Yes Yes Yes No DB01079 301.4 2 0 9 6 2 2.9 9 0.0288 mg/mL 2.95 -4 15.24 8.5 1 5 4 85.29 Å² 7 110.25 m³·mol^-1 34.96 Å³ 2 1 Yes Yes No No DB01064 211.3 4 3 7 4 1 0.7 4 5.86 mg/mL 0.24 -1.6 9.81 8.96 1 4 4 72.72 Å² 4 58.4 m³·mol^-1 23.04 Å³ 1 1 Yes Yes No No DB00471 586.2 2 4 14 4 5 7.7 12 8.2e-06 mg/mL 8.49 -7.8 4.4 3.12 -1 4 2 70.42 Å² 12 169.5 m³·mol^-1 66.36 Å³ 5 0 No No No Yes DB12789 354.5 4 5 16 5 1 2.7 12 0.117 mg/mL 2.61 -3.5 4.36 -1.6 -1 5 4 97.99 Å² 12 100.47 m³·mol^-1 40.86 Å³ 1 1 Yes Yes No No DB11591 463.6 1 3 11 6 4 2.2 10 0.00203 mg/mL 2.41 -5.4 4.06 9.43 0 5 1 67.59 Å² 10 135.58 m³·mol^-1 54.96 Å³ 4 1 Yes No No Yes DB01062 357.5 1 2 10 4 2 4.1 10 0.01 mg/mL 4.44 -4.6 11.53 8.77 1 3 1 49.77 Å² 10 105.26 m³·mol^-1 41.25 Å³ 2 1 Yes Yes No No DB09047 398.4 2 4 4 8 5 0.1 4 0.208 mg/mL -1.1 -3.3 4.52 7.54 0 8 2 105.9 Å² 3 102.08 m³·mol^-1 39.75 Å³ 5 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 DB00573 242.3 1 2 5 3 2 3.4 4 0.0811 mg/mL 3.65 -3.5 3.96 -8.7 -1 2 1 46.53 Å² 4 68.18 m³·mol^-1 25.3 Å³ 2 1 Yes Yes No No DB00735 287.4 0 0 5 1 3 5.1 5 0.000229 mg/mL 5.24 -6.1 9.08 1 1 0 3.24 Å² 5 95.98 m³·mol^-1 34.05 Å³ 3 1 No Yes Yes No DB00560 585.6 7 8 12 13 4 0.8 6 0.45 mg/mL -3.9 -3.1 3.17 8.97 1 11 7 205.76 Å² 7 159.34 m³·mol^-1 61.56 Å³ 4 0 No No No Yes DB00201 194.2 0 3 0 6 2 1.3 0 11.0 mg/mL -0.55 -1.2 -0.92 0 3 0 58.44 Å² 0 49.83 m³·mol^-1 18.95 Å³ 2 1 Yes No No No DB00139 118.1 2 4 5 4 0 -0.7 3 211.0 mg/mL -0.4 0.25 3.55 -2 4 2 74.6 Å² 3 23.54 m³·mol^-1 10.14 Å³ 0 1 Yes No No No DB01155 389.4 2 4 6 9 4 0.1 5 0.21 mg/mL -0.92 -3.3 5.53 9.53 0 9 2 121.35 Å² 5 99.74 m³·mol^-1 39.3 Å³ 4 1 Yes No No No DB14657 434.5 2 5 6 6 4 2.0 4 0.0244 mg/mL 1.74 -4.2 12.47 -2.9 0 5 2 100.9 Å² 4 111.94 m³·mol^-1 44.96 Å³ 4 1 Yes Yes No No DB12278 367.5 0 1 8 4 3 4.6 8 0.00635 mg/mL 4.25 -4.8 8.72 1 3 0 38.77 Å² 8 107.73 m³·mol^-1 41.88 Å³ 3 1 Yes Yes Yes Yes DB15328 549.5 2 5 5 8 6 3.1 5 3.07 11.74 3.83 0 5 2 104.29 Å² 5 140.97 m³·mol^-1 53.78 Å³ 6 1 No No No No DB00660 221.3 1 1 3 4 2 2.1 3 1.28 mg/mL 2.37 -2.2 13.14 -4.9 0 2 1 47.56 Å² 3 59.32 m³·mol^-1 23.74 Å³ 2 1 Yes Yes No No DB09041 151.9 1 1 1 2 2 1.0 0 11.3 mg/mL 2.24 -1.1 8.91 -4.8 0 2 1 29.46 Å² 0 33.86 m³·mol^-1 14.21 Å³ 2 1 Yes No Yes No DB00467 320.3 2 4 4 7 3 0.0 3 1.09 mg/mL -0.98 -2.5 5.5 8.59 0 7 2 85.77 Å² 3 83.95 m³·mol^-1 31.63 Å³ 3 1 Yes No No No DB00165 169.2 3 4 5 4 1 -0.3 2 16.1 mg/mL -0.95 -1 9.4 5.58 0 4 3 73.58 Å² 2 44.11 m³·mol^-1 17.11 Å³ 1 1 Yes No No No DB06261 215.3 1 2 10 4 0 1.1 10 0.511 mg/mL 1.37 -2.6 16.11 7.83 1 3 1 69.39 Å² 10 58.29 m³·mol^-1 24.96 Å³ 0 1 Yes Yes No No DB06713 327.5 2 2 4 3 4 3.3 2 0.00605 mg/mL 3.67 -4.7 11.47 3.12 0 3 2 52.82 Å² 1 95.85 m³·mol^-1 38.4 Å³ 4 1 Yes Yes No No DB11641 816.9 1 4 11 12 9 5.4 10 0.00564 mg/mL 4.65 -5.2 10.87 8.66 2 8 2 133.87 Å² 10 216.53 m³·mol^-1 85.68 Å³ 9 1 No No No Yes DB00843 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 44.34 Å³ 4 1 Yes Yes Yes Yes DB00977 296.4 2 2 3 2 4 3.8 1 0.00677 mg/mL 3.9 -4.6 10.33 -1.7 0 2 2 40.46 Å² 0 87.37 m³·mol^-1 34.53 Å³ 4 1 Yes Yes No No DB01612 117.1 0 1 4 3 0 1.8 5 3.97 mg/mL 2.31 -1.5 -1.8 0 2 0 38.66 Å² 5 31.68 m³·mol^-1 12.84 Å³ 0 1 Yes No Yes No DB00551 75.1 2 2 2 3 0 -0.9 0 509.0 mg/mL -1 0.83 8.94 -5.4 0 2 2 49.33 Å² 0 16.23 m³·mol^-1 6.6 Å³ 0 1 Yes No No No DB13346 223.3 2 2 8 4 1 1.8 6 0.233 mg/mL 1.97 -3 8.86 -4.8 0 3 2 58.56 Å² 6 61.29 m³·mol^-1 24.58 Å³ 1 1 Yes Yes No No DB00797 160.2 1 0 2 2 2 0.8 2 1.36 mg/mL 1.2 -2.1 10.25 1 2 1 24.39 Å² 2 49.07 m³·mol^-1 17.94 Å³ 2 1 Yes Yes Yes No DB00383 344.4 1 2 7 5 3 2.9 6 0.0567 mg/mL 2.62 -3.8 11.53 8.37 1 4 1 62.13 Å² 6 97.13 m³·mol^-1 38.34 Å³ 3 1 Yes Yes No Yes DB00630 249.1 6 7 10 8 0 -6.5 5 16.9 mg/mL -4.2 -1.2 0.69 9.91 -1 8 6 161.31 Å² 5 47.37 m³·mol^-1 19.4 Å³ 0 1 No No No No DB03247 456.3 5 10 12 13 3 -0.3 7 0.668 mg/mL -1 -2.8 1.57 0.68 -3 11 6 201.58 Å² 7 107.14 m³·mol^-1 42.19 Å³ 3 0 No No No Yes DB08867 433.6 1 3 4 4 5 2.9 3 0.00943 mg/mL 4.18 -4.7 12.7 4.89 0 4 1 57.61 Å² 3 129.29 m³·mol^-1 49.66 Å³ 5 1 Yes Yes No No DB08912 519.6 2 5 6 7 4 4.7 6 0.00327 mg/mL 5.46 -5.2 7.16 2.91 0 6 2 110.86 Å² 5 127.51 m³·mol^-1 49.71 Å³ 4 0 No No No No DB01616 281.4 0 0 9 1 2 5.2 9 0.00096 mg/mL 5.46 -5.5 10.44 1 1 0 3.24 Å² 9 92.67 m³·mol^-1 35.42 Å³ 2 1 No Yes Yes 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 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 DB09291 500.5 2 1 5 4 4 4.4 7 0.00166 mg/mL 5 -5.5 14.15 8.3 1 3 2 50.36 Å² 7 118.28 m³·mol^-1 46.18 Å³ 4 0 No No No Yes DB00479 585.6 13 9 19 18 3 -7.8 10 49.7 mg/mL -8.6 -1.1 12.1 9.79 4 17 13 331.94 Å² 10 129.84 m³·mol^-1 58.06 Å³ 3 0 No No No Yes DB11629 435.9 1 4 6 5 4 3.5 5 0.00428 mg/mL 3.87 -5 3.98 -1 4 1 76.37 Å² 5 109.33 m³·mol^-1 42.76 Å³ 4 1 Yes Yes No No DB01621 475.7 1 3 9 6 4 3.7 8 0.0127 mg/mL 3.13 -4.6 17.09 8.86 1 5 1 64.09 Å² 7 134.12 m³·mol^-1 53.17 Å³ 4 1 Yes No No Yes DB01044 375.4 2 3 5 7 4 1.0 4 0.631 mg/mL -0.58 -2.8 5.69 8.73 0 7 2 82.11 Å² 4 98.82 m³·mol^-1 38.29 Å³ 4 1 Yes No No No DB09142 1143.3 12 15 43 26 4 -2.3 33 0.00441 mg/mL -2.4 -5.4 -2 8.23 -2 16 13 426.8 Å² 33 282.07 m³·mol^-1 112.69 Å³ 4 0 No No No Yes DB04573 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 33.07 Å³ 4 1 Yes Yes No No DB00844 357.4 3 3 5 5 6 2.0 2 2.09 mg/mL 1.19 -2.2 7.45 13.75 1 5 3 73.16 Å² 2 97 m³·mol^-1 38.59 Å³ 6 1 Yes Yes No No DB01101 359.4 3 5 10 9 2 1.5 7 0.248 mg/mL 0.77 -3.2 8.23 -3.6 0 6 3 120.69 Å² 7 82.75 m³·mol^-1 35.81 Å³ 2 1 Yes Yes No No DB00646 926.1 12 13 14 18 3 -0.2 3 0.086 mg/mL -1.9 -4 3.61 9.11 0 17 12 319.61 Å² 3 243.55 m³·mol^-1 99.93 Å³ 3 0 No No No No DB01072 704.9 5 6 23 13 3 5.6 18 0.00327 mg/mL 4.54 -5.3 11.92 4.42 0 7 5 171.22 Å² 18 191.8 m³·mol^-1 76.73 Å³ 3 0 No No No Yes 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 DB04920 456.3 1 3 10 7 2 4.6 8 0.00267 mg/mL 4.09 -5.2 5.31 0 4 1 90.93 Å² 10 113.93 m³·mol^-1 45.12 Å³ 2 1 Yes Yes No No DB00321 277.4 0 0 3 1 3 4.4 3 0.0045 mg/mL 4.81 -4.8 9.76 1 1 0 3.24 Å² 3 101.51 m³·mol^-1 33.74 Å³ 3 1 Yes Yes Yes No DB01248 807.9 5 9 18 15 6 2.4 13 0.0127 mg/mL 2.92 -4.8 11.9 -3 0 10 5 224.45 Å² 13 203.9 m³·mol^-1 82.15 Å³ 6 0 No No No Yes DB01956 125.1 2 3 3 4 0 -4.1 2 105.0 mg/mL -2.6 -0.08 -1.5 9.34 0 4 2 80.39 Å² 2 24.61 m³·mol^-1 10.82 Å³ 0 1 Yes No No No DB01181 261.1 1 1 5 4 1 0.7 5 15.0 mg/mL 0.097 -1.2 13.24 0.12 0 2 1 41.57 Å² 5 58.48 m³·mol^-1 23.94 Å³ 1 1 Yes Yes No No DB00588 500.6 1 4 7 5 4 4.2 6 0.0114 mg/mL 3.72 -4.6 13.56 -3.4 0 4 1 80.67 Å² 6 121.65 m³·mol^-1 49.26 Å³ 4 1 No No No Yes DB11936 344.5 3 5 17 5 0 4.7 14 0.0211 mg/mL 5.3 -4.2 4.44 -1.3 -2 5 3 94.83 Å² 14 93.97 m³·mol^-1 41.08 Å³ 0 0 No Yes No No DB11735 180.2 5 6 10 6 0 -3.4 5 261.0 mg/mL -3.6 0.16 12.26 -3 0 6 5 118.22 Å² 5 37.35 m³·mol^-1 16.13 Å³ 0 1 Yes No No No DB14002 472.7 0 1 14 3 2 10.8 14 2.93e-06 mg/mL 10.42 -8.2 -4.9 0 2 0 35.53 Å² 14 144.53 m³·mol^-1 60.48 Å³ 2 0 No No No No DB14541 486.6 2 5 9 6 5 4.1 7 0.00326 mg/mL 4.02 -5.2 12.61 -2.8 0 5 2 100.9 Å² 7 132.33 m³·mol^-1 54.76 Å³ 5 1 Yes No No Yes DB00526 399.3 2 2 0 6 3 1.0 0 27.5 mg/mL -0.47 -1.2 0 0 0 85.82 Å² 0 67.52 m³·mol^-1 21.9 Å³ 3 1 No No No No 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 DB08930 419.4 2 4 5 8 4 3.2 3 0.0922 mg/mL 1.1 -3.7 10.1 -0.51 0 6 2 99.18 Å² 3 102.77 m³·mol^-1 40 Å³ 4 1 Yes Yes No No DB00199 733.9 5 7 12 14 3 1.8 7 0.459 mg/mL 2.6 -3.2 12.44 8.38 1 13 5 193.91 Å² 7 186.04 m³·mol^-1 78.21 Å³ 3 0 No No No Yes DB08942 335.3 2 5 4 8 3 1.3 1 0.213 mg/mL 0.77 -3.2 4.36 -0.71 -1 5 2 112.74 Å² 2 85.79 m³·mol^-1 32.38 Å³ 3 1 Yes Yes No No DB04115 336.4 0 0 2 5 5 3.6 2 0.000354 mg/mL -1.3 -6 -4.4 1 4 0 40.8 Å² 2 93.52 m³·mol^-1 36.92 Å³ 5 1 Yes No No No DB00685 416.4 2 4 4 7 5 1.4 3 0.0704 mg/mL 0.14 -3.8 5.41 9.44 0 7 2 99.76 Å² 3 101.04 m³·mol^-1 38.12 Å³ 5 1 Yes Yes No No DB06705 731.6 1 12 19 17 3 -0.6 23 0.169 mg/mL -1.2 -3.8 0.78 9.67 -4 15 0 268.96 Å² 23 241.55 m³·mol^-1 69.28 Å³ 3 0 No No No Yes DB01623 443.6 0 2 5 5 4 3.2 5 0.0139 mg/mL 3.36 -4.5 8.56 1 4 0 43.86 Å² 4 137.85 m³·mol^-1 50.35 Å³ 4 1 Yes No No No DB00166 206.3 1 2 6 2 1 1.6 5 0.224 mg/mL 2.11 -3 4.52 -1 2 1 37.3 Å² 5 54.37 m³·mol^-1 21.74 Å³ 1 1 Yes Yes Yes No DB14486 176.1 4 5 6 6 1 -1.2 2 245.0 mg/mL -1.9 0.14 4.36 -3 -1 5 4 107.22 Å² 3 37.03 m³·mol^-1 15.03 Å³ 2 1 Yes No No No DB13262 169.2 0 1 2 3 2 0.7 2 226.0 mg/mL 0.3 0.13 9.17 1 2 0 29.54 Å² 2 45.38 m³·mol^-1 18.19 Å³ 2 1 Yes Yes Yes No 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 DB00205 248.7 2 2 2 4 2 2.5 2 0.179 mg/mL 2.75 -3.1 17.22 7.77 1 4 2 77.82 Å² 2 71.54 m³·mol^-1 25.79 Å³ 2 1 Yes Yes No No DB00827 262.2 1 4 3 7 3 2.9 2 0.961 mg/mL 1.72 -2.4 4.93 -4.6 -1 7 1 88.43 Å² 2 73.6 m³·mol^-1 24.72 Å³ 3 1 Yes Yes No No DB06209 373.4 0 2 6 4 4 3.6 6 0.00237 mg/mL 4.31 -5.2 14.25 5.48 0 3 0 46.61 Å² 6 96.81 m³·mol^-1 37.7 Å³ 4 1 Yes Yes No Yes DB00394 521.0 1 5 9 7 4 3.8 8 0.00208 mg/mL 4.43 -5.4 13.85 -3.3 0 5 1 106.97 Å² 8 134.79 m³·mol^-1 54.41 Å³ 4 1 No No No Yes 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 DB00997 543.5 6 8 10 12 5 1.2 5 1.18 mg/mL 0.92 -2.7 9.53 8.94 1 12 6 206.07 Å² 5 134.59 m³·mol^-1 53.87 Å³ 5 0 No No No No DB01588 324.8 0 1 3 3 4 3.9 3 0.00399 mg/mL 3.86 -4.9 3.06 0 2 0 32.67 Å² 3 91.75 m³·mol^-1 34.77 Å³ 4 1 Yes Yes Yes No DB00699 484.4 0 2 5 6 5 3.2 5 0.0127 mg/mL 3.7 -4.6 8.12 1 4 0 56.59 Å² 5 123.3 m³·mol^-1 48.08 Å³ 5 1 Yes No No No DB00748 290.8 0 1 6 3 2 2.9 6 0.228 mg/mL 3.27 -3.1 8.87 1 3 0 25.36 Å² 6 82.13 m³·mol^-1 31.7 Å³ 2 1 Yes Yes Yes No DB01393 361.8 2 3 9 5 2 3.9 7 0.00155 mg/mL 3.99 -5.4 3.83 -0.84 -1 4 2 75.63 Å² 7 95.96 m³·mol^-1 37.53 Å³ 2 1 Yes Yes No No DB00381 408.9 2 2 10 7 2 1.8 8 0.0074 mg/mL 1.64 -4.7 19.12 9.45 1 5 2 99.88 Å² 10 108.64 m³·mol^-1 42.31 Å³ 2 1 Yes Yes No No DB00144 385.3 3 6 17 11 0 -3.4 15 6.74e-05 mg/mL 11.27 -7.1 1.47 9.38 -1 7 3 171.68 Å² 44 215.24 m³·mol^-1 96.63 Å³ 0 0 No No No No DB12147 446.5 1 3 9 8 4 3.1 9 0.013 mg/mL 3.52 -4.5 9.72 1 7 1 77.33 Å² 9 139.32 m³·mol^-1 51 Å³ 4 1 Yes No No Yes DB00377 296.4 0 1 1 3 5 2.7 1 0.464 mg/mL 2.55 -2.8 7.97 1 2 0 23.55 Å² 1 88.52 m³·mol^-1 33.9 Å³ 5 1 Yes Yes Yes No DB01029 428.5 0 4 7 7 5 4.1 7 0.00884 mg/mL 5.5 -4.7 7.4 4.12 0 5 1 87.13 Å² 7 136.72 m³·mol^-1 47.59 Å³ 5 1 No No No Yes DB00464 293.4 1 3 12 4 0 5.1 11 0.00798 mg/mL 5.04 -4.6 -1.1 -1 3 0 66.43 Å² 11 76.65 m³·mol^-1 33.26 Å³ 0 0 No Yes No No DB11269 397.5 1 3 13 5 2 6.5 12 0.00702 mg/mL 6.82 -4.8 7.29 3.38 0 4 1 66.84 Å² 12 117.64 m³·mol^-1 45.58 Å³ 2 0 No No No No DB09084 309.4 0 1 7 4 3 3.8 7 0.0491 mg/mL 3.66 -3.8 9.26 1 3 0 30.29 Å² 7 105.56 m³·mol^-1 35.62 Å³ 3 1 Yes Yes Yes Yes DB06724 60.0 0 3 0 3 0 1.4 0 128.0 mg/mL 0.25 -0.08 6.05 -1 3 0 63.19 Å² 0 31.17 m³·mol^-1 3.52 Å³ 0 1 Yes No No No DB14540 432.5 2 5 8 6 4 2.4 6 0.0136 mg/mL 2.86 -4.5 13.75 -2.8 0 5 2 100.9 Å² 6 115.78 m³·mol^-1 47.74 Å³ 4 1 Yes Yes No Yes DB01157 369.4 3 2 6 8 3 2.6 6 0.0309 mg/mL 2.28 -4.1 17.04 7.54 1 8 3 117.54 Å² 6 107.7 m³·mol^-1 40.24 Å³ 3 1 Yes Yes No Yes DB01020 191.1 1 3 2 7 2 -0.6 2 57.0 mg/mL -0.48 -0.53 13.34 -3.5 0 6 1 93.74 Å² 2 38.08 m³·mol^-1 15.85 Å³ 2 1 Yes No No No DB01206 233.7 1 2 5 5 1 2.2 4 0.755 mg/mL 2.16 -2.5 13.3 -5.3 0 2 1 61.77 Å² 4 58.65 m³·mol^-1 23.61 Å³ 1 1 Yes Yes No No DB04812 301.7 1 3 4 4 3 4.0 3 0.0317 mg/mL 4.13 -4 4.66 0.091 -1 3 1 63.33 Å² 3 88.51 m³·mol^-1 31.34 Å³ 3 1 Yes Yes No No DB00842 286.7 2 2 2 4 3 2.4 1 0.0881 mg/mL 2.92 -3.5 10.61 -1.5 0 3 2 61.69 Å² 1 77.89 m³·mol^-1 28.38 Å³ 3 1 Yes Yes No No DB12301 425.7 0 4 4 8 3 4.6 6 0.00321 mg/mL 2.23 -5.1 9.66 -2.6 0 5 1 98.03 Å² 5 96.41 m³·mol^-1 36.06 Å³ 3 1 Yes Yes No No DB01149 470.0 0 2 10 7 4 5.6 10 0.0698 mg/mL 4.65 -3.8 7.09 1 5 0 51.62 Å² 10 132.38 m³·mol^-1 51.85 Å³ 4 1 Yes No No Yes DB00793 361.4 0 0 3 1 1 4.6 3 0.00601 mg/mL 4.85 -4.8 -5 0 1 0 9.23 Å² 3 66.88 m³·mol^-1 26.82 Å³ 1 1 Yes No Yes No DB00384 253.3 3 4 1 7 3 0.4 1 0.963 mg/mL 1.11 -2.4 15.88 3.11 0 7 3 129.62 Å² 1 75.13 m³·mol^-1 25.9 Å³ 3 1 Yes Yes No No DB00680 427.5 1 2 8 7 4 2.5 6 0.0339 mg/mL 3.07 -4.1 12.9 6.73 0 5 1 71.11 Å² 6 118.88 m³·mol^-1 45.27 Å³ 4 1 Yes Yes No Yes DB01131 253.7 3 0 4 5 1 1.5 6 0.116 mg/mL 2.38 -3.3 10.4 2 5 5 83.79 Å² 2 91.65 m³·mol^-1 26.75 Å³ 1 1 Yes Yes No No DB01210 291.4 2 2 7 4 2 1.9 6 0.251 mg/mL 2.18 -3.1 14.09 9.66 1 4 2 58.56 Å² 6 83.28 m³·mol^-1 33.38 Å³ 2 1 Yes Yes No No DB01050 206.3 1 2 5 2 1 3.5 4 0.0684 mg/mL 3.84 -3.5 4.85 -1 2 1 37.3 Å² 4 60.73 m³·mol^-1 23.76 Å³ 1 1 Yes Yes Yes No DB11570 277.4 0 1 9 3 1 5.0 9 0.0355 mg/mL 5.11 -3.9 2.9 0 2 0 29.54 Å² 9 84.66 m³·mol^-1 33.73 Å³ 1 1 No Yes Yes No DB02513 150.2 1 1 2 1 1 3.0 1 0.643 mg/mL 3.43 -2.4 10.59 -5.2 0 1 1 20.23 Å² 1 47.27 m³·mol^-1 17.84 Å³ 1 1 Yes No Yes No DB08973 487.4 1 3 3 5 5 3.0 2 0.00175 mg/mL 3.42 -5.4 13.73 -3.3 0 5 1 72.83 Å² 2 119.21 m³·mol^-1 47.44 Å³ 5 1 Yes No No No DB08816 522.6 4 7 13 10 5 2.0 10 0.063 mg/mL 2.28 -3.9 12.94 1.11 0 9 4 138.44 Å² 10 142.13 m³·mol^-1 51.31 Å³ 5 1 No No No Yes DB06770 108.1 1 1 2 1 1 1.0 1 26.8 mg/mL 1.21 -0.61 15.02 -2.8 0 1 1 20.23 Å² 1 32.87 m³·mol^-1 11.89 Å³ 1 1 Yes No Yes No DB00712 244.3 1 2 4 2 2 3.6 3 0.0249 mg/mL 3.94 -4 4.42 -1 2 1 37.3 Å² 3 67.29 m³·mol^-1 25.23 Å³ 2 1 Yes Yes Yes No DB00162 286.5 1 1 6 1 1 5.7 1 0.00758 mg/mL 4.69 -4.6 16.44 -2.2 0 1 1 20.23 Å² 5 97.92 m³·mol^-1 36.54 Å³ 1 1 Yes Yes Yes No DB00451 776.9 3 3 7 5 2 2.3 5 0.00898 mg/mL 3.73 -4.9 0.27 9.43 0 4 3 92.78 Å² 5 126.79 m³·mol^-1 49.4 Å³ 2 1 No No No No DB00835 319.2 0 1 5 2 2 3.6 5 0.0127 mg/mL 3.75 -4.4 9.48 1 2 0 16.13 Å² 5 83.67 m³·mol^-1 32.08 Å³ 2 1 Yes Yes Yes No DB00459 326.4 1 2 7 3 1 6.1 2 0.000478 mg/mL 5.59 -5.8 5.01 -4.8 -1 3 1 46.53 Å² 6 104.17 m³·mol^-1 38.54 Å³ 1 1 No Yes No No DB12834 185.2 1 4 3 6 1 0.2 2 4.88 mg/mL -0.043 -1.6 15.16 3.08 0 4 1 83.87 Å² 3 45.64 m³·mol^-1 17.57 Å³ 1 1 Yes Yes No No DB01328 542.6 4 11 13 14 4 -1.0 8 0.895 mg/mL -2.5 -2.8 -1.4 -2.1 -2 11 4 204.91 Å² 9 136.58 m³·mol^-1 47.96 Å³ 4 0 No No No Yes DB00868 603.7 1 1 33 12 1 1.6 33 0.00159 mg/mL 2.35 -5.6 3.47 0 11 1 121.4 Å² 33 161.54 m³·mol^-1 67.87 Å³ 1 0 No No No No DB00325 215.9 0 6 0 7 0 0.0 6 0.071 -3.3 -2 6 0 148.38 Å² 1 39.44 m³·mol^-1 16.52 Å³ 0 1 Yes No No No DB00696 581.7 2 4 6 10 8 2.0 4 0.223 mg/mL 2.6 -3.4 9.7 7.78 1 6 3 118.21 Å² 4 160.17 m³·mol^-1 62.23 Å³ 8 1 No No No No DB00653 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 DB00986 318.4 1 2 6 4 3 3.0 5 0.000944 mg/mL -1.4 -5.6 11.53 -4.3 1 2 1 46.53 Å² 5 101.08 m³·mol^-1 35.88 Å³ 3 1 Yes No No No DB00640 267.2 4 6 5 9 3 -1.9 2 14.0 mg/mL -2.1 -1.3 12.45 3.94 0 8 4 139.54 Å² 2 63.2 m³·mol^-1 25.28 Å³ 3 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 DB00788 230.3 1 2 4 3 2 3.1 3 0.0511 mg/mL 2.99 -3.6 4.19 -4.8 -1 3 1 46.53 Å² 3 64.85 m³·mol^-1 24.81 Å³ 2 1 Yes Yes No No DB00619 493.6 2 4 8 8 5 3.5 7 0.0146 mg/mL 4.38 -4.5 12.45 8.27 1 7 2 86.28 Å² 7 148.93 m³·mol^-1 55.54 Å³ 5 1 Yes No No Yes DB12313 356.5 4 2 15 4 2 4.0 13 0.00243 mg/mL 2.98 -5.2 10.71 10.14 2 4 4 64.52 Å² 13 108.83 m³·mol^-1 43.77 Å³ 2 1 Yes Yes No No DB00276 393.5 2 3 5 6 4 4.0 5 0.00317 mg/mL 3.16 -5.1 10.82 8.44 1 5 2 80.32 Å² 4 107.69 m³·mol^-1 41.65 Å³ 4 1 Yes Yes No No DB00535 395.4 4 6 8 10 3 1.1 2 0.0878 mg/mL -1.7 -3.6 1.74 7.45 -1 8 4 158.21 Å² 5 94.34 m³·mol^-1 36.12 Å³ 3 1 Yes No No No DB11264 170.1 4 5 8 6 0 -2.8 4 50.9 mg/mL -2 -0.71 1.13 -3 -2 5 2 112.88 Å² 4 29.15 m³·mol^-1 12.63 Å³ 0 1 Yes No No No DB11677 428.6 0 3 23 6 0 7.3 23 0.000415 mg/mL 6.92 -6 -6.6 0 3 0 78.9 Å² 23 117.06 m³·mol^-1 52.67 Å³ 0 0 No No No No DB09034 450.9 0 4 4 8 5 4.9 3 0.117 mg/mL 4.04 -3.6 0.25 0 5 0 80.29 Å² 3 134.36 m³·mol^-1 46.68 Å³ 5 1 Yes No No No DB05260 62.0 0 3 0 4 0 -1.3 0 0.028 -1.4 -6.1 -1 3 0 68.88 Å² 0 9.85 m³·mol^-1 3.24 Å³ 0 1 Yes No No No DB00525 307.4 0 0 4 2 3 5.4 3 0.000546 mg/mL 5.75 -5.8 0.075 0 1 0 12.47 Å² 3 94.92 m³·mol^-1 34.22 Å³ 3 1 No No Yes No DB14674 520.4 2 4 11 7 4 4.1 8 0.000468 mg/mL 4.98 -6 1.86 -2 4 2 96.3 Å² 8 127.09 m³·mol^-1 53.82 Å³ 4 1 No No No Yes DB14632 458.6 2 5 8 6 4 3.5 6 0.00929 mg/mL 3.45 -4.7 12.61 -2.9 0 5 2 100.9 Å² 6 125.9 m³·mol^-1 51.06 Å³ 4 1 Yes No No Yes DB00422 233.3 1 1 4 3 2 2.2 4 0.182 mg/mL 2.25 -3.1 9.09 1 2 1 38.33 Å² 4 66.73 m³·mol^-1 26.21 Å³ 2 1 Yes Yes Yes No DB08909 530.7 0 3 20 6 3 6.7 20 5.09e-05 mg/mL 7.65 -7 -6.6 0 3 0 78.9 Å² 20 149.74 m³·mol^-1 60.16 Å³ 3 0 No No No Yes DB00780 136.2 2 0 3 2 1 1.0 3 11.1 mg/mL 1.2 -1.1 5.55 0 2 2 38.05 Å² 3 54.26 m³·mol^-1 15.8 Å³ 1 1 Yes No Yes No DB09086 164.2 1 1 4 2 1 2.6 3 1.44 mg/mL 2.61 -2.1 9.94 -4.9 0 2 1 29.46 Å² 3 48.79 m³·mol^-1 17.9 Å³ 1 1 Yes Yes Yes No DB00221 239.3 4 3 8 4 1 1.6 5 3.18 mg/mL 1.05 -1.9 10.01 9.01 1 4 4 72.72 Å² 5 67.34 m³·mol^-1 26.39 Å³ 1 1 Yes Yes No No DB04743 308.3 1 4 4 7 2 2.2 4 0.0182 mg/mL 1.79 -4.2 6.86 -8.9 -1 4 1 101.22 Å² 4 76.31 m³·mol^-1 28.87 Å³ 2 1 Yes Yes No No DB00911 247.3 0 5 4 7 1 0.2 4 3.03 mg/mL -0.58 -1.9 3.1 0 5 0 97.78 Å² 5 57.66 m³·mol^-1 23.27 Å³ 1 1 Yes No No No DB00379 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 21.17 Å³ 1 1 Yes Yes Yes No DB00711 199.3 0 1 4 4 1 0.2 2 236.0 mg/mL 0.092 0.07 6.9 0 2 0 26.79 Å² 2 58.28 m³·mol^-1 22.89 Å³ 1 1 Yes Yes Yes No DB00594 229.6 4 3 2 8 1 -0.7 1 0.616 mg/mL -0.5 -2.6 11.43 7.35 1 7 5 156.79 Å² 1 67.18 m³·mol^-1 20 Å³ 1 1 Yes No No No DB11644 308.1 1 3 3 4 3 4.2 2 0.0323 mg/mL 4.21 -4 3.6 -0.4 -1 3 1 63.33 Å² 2 84.69 m³·mol^-1 29.74 Å³ 3 1 Yes Yes No No DB00938 415.6 4 3 19 5 2 3.9 16 0.00226 mg/mL 3.61 -5.3 10.12 9.4 1 5 4 81.95 Å² 16 122.39 m³·mol^-1 50.6 Å³ 2 1 Yes Yes No No DB05015 318.3 3 4 7 6 2 1.6 4 0.0285 mg/mL 1.81 -4 7.82 -5.1 0 4 3 95.5 Å² 4 83.48 m³·mol^-1 30.99 Å³ 2 1 Yes Yes No No DB00457 383.4 1 3 5 9 4 1.9 4 0.693 mg/mL 1.65 -2.7 7.24 1 7 1 106.95 Å² 4 104.5 m³·mol^-1 40.49 Å³ 4 1 Yes Yes No No DB00489 272.4 3 3 7 5 1 0.4 6 0.782 mg/mL -0.4 -2.5 10.07 9.43 1 4 3 78.43 Å² 5 71.12 m³·mol^-1 29.34 Å³ 1 1 Yes Yes No No DB04571 228.2 0 1 0 3 3 2.3 0 0.0627 mg/mL 2.95 -3.6 -2.7 0 1 0 39.44 Å² 0 64.86 m³·mol^-1 24.77 Å³ 3 1 Yes Yes Yes No DB11254 194.3 2 2 7 2 1 4.1 5 0.454 mg/mL 4.1 -2.6 9.55 -5.6 0 2 2 40.46 Å² 5 58.07 m³·mol^-1 22.98 Å³ 1 1 Yes Yes No No DB12130 406.4 1 4 0 8 4 1.5 1 0.108 mg/mL 1.63 -3.6 19.7 5.71 0 6 1 110.06 Å² 0 121.17 m³·mol^-1 40.42 Å³ 4 1 Yes Yes No No DB00639 411.8 0 1 7 2 3 6.4 7 0.000818 mg/mL 6.55 -5.7 6.78 0 1 0 17.82 Å² 7 108.99 m³·mol^-1 41.01 Å³ 3 1 No No Yes Yes DB09510 60.1 2 1 0 3 0 -1.4 0 412.0 mg/mL -1.4 0.84 15.73 -2.4 0 1 2 69.11 Å² 0 13.14 m³·mol^-1 5.1 Å³ 0 1 Yes No No No DB01107 183.2 1 2 2 3 1 1.4 2 11.3 mg/mL 1.88 -1.2 14.53 -3.1 0 2 1 46.17 Å² 2 50.25 m³·mol^-1 19.95 Å³ 1 1 Yes Yes No No DB01212 554.6 3 8 10 15 4 2.1 6 0.105 mg/mL -1.9 -3.7 2.7 3.36 -2 12 4 208.98 Å² 8 128.47 m³·mol^-1 51.47 Å³ 4 0 No No No Yes DB01023 384.3 1 2 6 5 2 4.1 4 0.00715 mg/mL 3.44 -4.7 19.46 -6.6 0 3 1 64.63 Å² 6 99.2 m³·mol^-1 37.96 Å³ 2 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 DB06800 356.4 2 3 4 5 6 1.5 2 0.00729 mg/mL -2.5 -4.7 9.9 -3.9 1 4 2 66.76 Å² 2 107.42 m³·mol^-1 38.04 Å³ 6 1 Yes No No No DB00341 388.9 1 2 9 5 3 1.0 8 0.0658 mg/mL 0.86 -3.8 3.6 7.79 0 5 1 53.01 Å² 8 106.87 m³·mol^-1 41.88 Å³ 3 1 Yes Yes No Yes DB08809 128.9 1 2 2 2 0 1.1 1 72.3 mg/mL 1.06 -0.25 2.3 -1 2 1 37.3 Å² 1 22.62 m³·mol^-1 9.32 Å³ 0 1 Yes No Yes No DB11609 295.4 0 1 7 2 2 3.9 7 0.00737 mg/mL 4.59 -4.6 18.8 8.83 1 2 0 20.31 Å² 7 92.85 m³·mol^-1 34.67 Å³ 2 1 Yes Yes Yes No DB01215 294.7 0 2 1 4 4 2.8 1 0.0423 mg/mL 2.09 -3.8 18.4 4.97 0 3 0 43.07 Å² 1 94.44 m³·mol^-1 29.83 Å³ 4 1 Yes Yes No No DB01065 232.3 1 1 5 4 2 1.5 4 0.143 mg/mL 1.15 -3.2 15.8 -1.6 0 2 2 54.12 Å² 4 66.28 m³·mol^-1 25.65 Å³ 2 1 Yes Yes No No DB08899 464.4 1 3 4 6 3 3.6 5 0.00136 mg/mL 4.16 -5.5 13.05 -1.7 0 3 1 76.44 Å² 4 113.48 m³·mol^-1 42.71 Å³ 3 1 Yes Yes No No DB09513 60.1 2 1 0 3 0 -1.4 0 412.0 mg/mL -1.4 0.84 15.73 -2.4 0 1 2 69.11 Å² 0 13.14 m³·mol^-1 5.1 Å³ 0 1 Yes No No No DB00259 172.2 2 2 1 4 1 -0.1 1 10.4 mg/mL -0.25 -1.2 10.99 2.27 0 3 2 86.18 Å² 1 42.92 m³·mol^-1 16.25 Å³ 1 1 Yes No No No DB01057 256.3 0 1 8 4 0 0.7 8 0.297 mg/mL -3.1 -3 -8.2 1 1 0 35.53 Å² 8 78.14 m³·mol^-1 27.65 Å³ 0 1 Yes No Yes No DB12612 404.5 2 4 8 7 4 3.0 8 0.161 mg/mL 3.96 -3.4 15.6 8.96 1 6 2 104.2 Å² 7 135.66 m³·mol^-1 45.21 Å³ 4 1 Yes No No Yes DB09395 59.0 0 2 0 2 0 1.2 0 429.0 mg/mL -0.22 0.72 4.54 -1 2 0 40.13 Å² 0 23.48 m³·mol^-1 4.96 Å³ 0 1 Yes No No No DB08965 639.8 0 6 6 12 1 6.5 6 0.0184 mg/mL 4.96 -4.5 18.8 -5.4 0 6 0 139.83 Å² 6 166.6 m³·mol^-1 69.27 Å³ 1 1 No No No No DB14598 288.2 0 8 7 10 0 -2.3 11 23.1 mg/mL -4.9 -1.3 2.35 7.73 -3 10 0 167 Å² 11 105.69 m³·mol^-1 24.74 Å³ 0 1 Yes No No No DB00606 389.9 3 4 2 7 4 1.6 2 0.279 mg/mL 0.94 -3.2 9.06 -2.5 0 5 3 118.36 Å² 2 92.65 m³·mol^-1 37.1 Å³ 4 1 Yes Yes No No DB06784 189.1 1 7 3 7 0 1.7 5 3.21 mg/mL -1.3 -2.1 3.05 -4.2 -3 7 1 140.62 Å² 5 68.14 m³·mol^-1 14.25 Å³ 0 1 Yes No No No DB00258 59.0 0 2 0 2 0 1.2 0 147.0 mg/mL -0.22 -0.03 4.54 -1 2 0 40.13 Å² 0 23.48 m³·mol^-1 4.96 Å³ 0 1 Yes No No No DB08947 777.1 8 8 18 11 1 -1.2 10 0.79 mg/mL -0.74 -3 11 -2.8 0 8 8 188.45 Å² 10 139.66 m³·mol^-1 54.78 Å³ 1 0 No No No No DB00288 502.6 1 4 5 7 6 2.6 4 0.00774 mg/mL 3.2 -4.8 13.63 -3.4 0 6 1 99.13 Å² 4 127.88 m³·mol^-1 52.38 Å³ 6 1 No No No No DB01178 273.7 0 3 1 4 2 1.0 1 1.61 mg/mL 0.92 -2.2 19.07 -2.5 0 3 0 54.45 Å² 1 64.88 m³·mol^-1 25.89 Å³ 2 1 Yes Yes No No DB00865 239.4 0 0 5 1 2 4.1 5 0.0233 mg/mL 4.34 -4 9.8 1 1 0 3.24 Å² 5 78.39 m³·mol^-1 29.03 Å³ 2 1 Yes Yes Yes No DB00143 307.3 5 6 14 9 0 -4.5 9 0.246 mg/mL -3.3 -3.1 2.01 9.43 -1 9 6 165.8 Å² 9 70.16 m³·mol^-1 29.46 Å³ 0 1 No No No No DB03904 60.1 2 1 0 3 0 -1.4 0 412.0 mg/mL -1.4 0.84 15.73 -2.4 0 1 2 69.11 Å² 0 13.14 m³·mol^-1 5.1 Å³ 0 1 Yes No No No DB09488 348.4 1 3 5 4 3 3.1 5 0.00994 mg/mL 1.71 -4.5 3.68 8.63 0 4 1 53.43 Å² 6 115.08 m³·mol^-1 39.09 Å³ 3 1 Yes Yes No Yes DB00659 181.2 2 4 6 5 0 -1.2 4 18.8 mg/mL -2.8 -0.98 -1.1 -0.47 -1 4 2 83.47 Å² 4 38.91 m³·mol^-1 17.17 Å³ 0 1 Yes No No No DB00155 175.2 3 3 5 6 0 -3.0 5 21.8 mg/mL -3.9 -0.9 2.27 9.23 0 4 4 118.44 Å² 5 41.33 m³·mol^-1 17.35 Å³ 0 1 Yes No No No DB04841 404.5 0 0 6 2 4 5.6 6 0.00168 mg/mL 6.17 -5.4 7.6 1 2 0 6.48 Å² 6 120.3 m³·mol^-1 44.2 Å³ 4 1 No No Yes Yes DB00907 303.4 0 2 5 5 3 2.4 5 5.03 mg/mL 2.28 -1.8 8.85 1 3 0 55.84 Å² 5 81.16 m³·mol^-1 32.36 Å³ 3 1 Yes Yes No No DB11614 416.0 0 2 2 3 5 4.4 2 0.00544 mg/mL 5.37 -4.9 7.19 1 3 0 29.02 Å² 2 133.83 m³·mol^-1 46.98 Å³ 5 1 No No Yes No DB00191 149.2 1 0 2 1 1 1.8 2 0.757 mg/mL 2.08 -2.3 10.25 1 1 1 26.02 Å² 2 48.34 m³·mol^-1 17.87 Å³ 1 1 Yes No Yes No DB14086 290.3 5 5 6 6 3 1.4 1 0.645 mg/mL 1.8 -2.6 9 -3.3 0 6 5 110.38 Å² 1 74 m³·mol^-1 27.89 Å³ 3 1 Yes Yes No No DB06794 311.6 4 7 8 9 1 0.5 3 0.0361 mg/mL 0.83 -3.9 -6.7 0.73 -2 7 4 156.59 Å² 4 69.9 m³·mol^-1 26.52 Å³ 1 1 Yes Yes No No DB14600 290.2 2 8 11 10 0 -4.1 11 72.0 mg/mL -4.9 -0.67 2.35 7.73 -3 10 2 161.34 Å² 11 84.02 m³·mol^-1 25.41 Å³ 0 1 Yes No No No DB00777 340.5 0 1 5 3 3 4.3 5 0.00703 mg/mL 4.55 -4.7 16.64 8.32 1 3 0 23.55 Å² 5 103.53 m³·mol^-1 38.62 Å³ 3 1 Yes Yes Yes No DB01764 690.8 2 8 8 13 3 2.2 7 0.0716 mg/mL 1.58 -4 13.17 7.09 1 9 2 176.42 Å² 7 182.84 m³·mol^-1 72.41 Å³ 3 1 No No No Yes DB01625 353.5 1 1 8 3 2 4.2 8 4.24e-05 mg/mL 0.14 -7 16.31 -3.3 1 1 1 43.09 Å² 8 120.74 m³·mol^-1 41.28 Å³ 2 1 Yes Yes No No DB05812 349.5 1 2 2 2 5 4.6 1 0.00305 mg/mL 3.97 -5.1 18.2 4.81 0 2 1 33.12 Å² 1 107.3 m³·mol^-1 42.04 Å³ 5 1 Yes Yes Yes No DB00944 556.8 0 2 19 8 2 6.5 17 1.69e-05 mg/mL -1.4 -7.6 2 2 0 59.08 Å² 17 185.71 m³·mol^-1 64.41 Å³ 2 0 No No No No DB01403 328.5 0 0 5 3 3 4.5 5 0.00525 mg/mL 4.25 -4.8 9.42 1 3 0 15.71 Å² 5 99.83 m³·mol^-1 36.77 Å³ 3 1 Yes Yes Yes No DB00237 212.2 2 3 3 5 1 1.4 3 1.39 mg/mL 1.45 -2.2 8.48 0 3 2 75.27 Å² 3 53.4 m³·mol^-1 21.41 Å³ 1 1 Yes Yes No No DB00992 145.2 1 2 5 4 0 -1.2 5 220.0 mg/mL -0.85 0.18 16.12 7.83 1 3 1 69.39 Å² 5 35.22 m³·mol^-1 14.55 Å³ 0 1 Yes No No No