70639263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 9 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 18 18 19 19 20 9 6 12 12 21 34 21 7 8 22 9 10 23 24 25 14 15 26 12 13 16 18 21 17 27 17 28 19 29 30 20 31 20 32 33 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 6 2 7 8 22 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -2.859 0.0772 0.2969 1.2221 0.3055 -1.2603 -2.2146 -1.5824 -2.9714 -2.3383 2.1048 0.7613 2.3121 -3.8521 -3.2191 3.1953 -3.976 3.6101 4.4934 4.7008 1.1937 -1.3389 -0.9117 -2.6154 -1.4234 -1.7497 -4.4409 -3.3131 3.048 -4.661 3.7881 5.3427 5.7114 0.464 -1.9721 -0.8226 -1.8871 2.4741 1.7983 -1.3174 -0.3422 -1.5427 -0.7322 0.9506 -0.6131 -1.1772 0.7654 0.1706 1.8534 -1.4811 1.4634 1.2762 -0.9705 0.4082 1.6978 -2.3016 -2.3026 -1.877 -0.6384 1.2772 -0.1332 2.861 -2.5576 2.1666 2.3482 -1.6462 0.8057 3.096 1.1705 -0.9523 1.0769 -1.0305 0.9366 -1.0776 -0.4305 -2.5507 0.6743 -0.9394 0.1861 0.1771 0.1421 1.2702 -0.3436 0.2391 0.7613 0.1514 0.2484 0.2046 0.0861 -0.5982 -2.9674 -2.6916 -3.1483 -1.7922 2.1306 -0.7379 0.2723 1.2258 0.1214 0.2896 0.2126 -1.0615 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435DE9F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.3402 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18271515468564201590 10366900 7 17821731628571818979 104564 63 18056197960246659848 12011746 2 18187078413295989485 12251169 10 18334301967872020625 12633257 1 18264509363619029593 13132413 78 18412260649258847268 13675066 3 18413106178074305816 14289901 80 14346064313944310078 14341114 176 18334307469561590339 14790565 3 18119818160569159220 15196674 1 18410573976719986616 15209289 33 18113340829271887523 15653759 3 17967817141152242353 16945 1 18192981849938770566 17980427 23 14189571970788163050 18186145 218 17968087608629063158 18219364 16 17894898638147101967 20261772 1 18343863307696265236 23184049 59 18272371927892229846 23419403 2 14530334800485144967 23557571 272 14548730759689201437 3286 77 17968946412640164811 350125 39 18339082717338500667 5104073 3 18409442601225448226 6287921 2 17750528453584311548 633830 44 18335416859851907022 6992083 37 18059565906053890422 7832392 63 18130497617586280204 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 401.42 8.19 2.32 1.38 3.31 0.39 -0.55 1.31 2.01 -0.33 -0.29 -1.25 -0.59 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 866.8 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 220.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 62 29 75 36 33 4 21 68 60 70 45 93 51 94 80 67 83 66 84 96 34 71 73 37 88 26 116 48 65 69 63 61 18 64 25 56 59 23 101 43 102 58 10 31 100 17 91 86 105 13 38 30 97 1 82 44 32 92 90 47 77 85 74 35 79 19 109 113 50 89 22 55 5 87 57 3 15 108 53 98 52 46 42 99 95 106 40 12 110 27 6 16 76 107 24 8 41 81 111 78 7 104 115 14 49 114 39 103 54 20 9 112 72 28 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.19 10 -0.15 11 0.09 12 0.63 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 0.63 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.65 5 -0.57 6 0.42 7 -0.14 9 0.19 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 21 anion 6 11 13 16 18 19 20 rings 6 7 9 10 14 15 17 rings 21 1 1 0 0 0 0 0 1 1