46873832 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 35 36 37 38 39 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 5 6 6 7 7 8 8 9 11 12 14 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 3 4 9 10 5 11 12 13 18 19 20 16 34 17 22 21 23 35 38 39 22 23 18 20 24 19 21 25 26 27 28 29 30 31 32 33 36 37 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 6 20 18 24 2 1 17 7 19 21 25 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 35 36 37 38 39 0.8838 0.5742 1.9065 -0.5174 1.4269 4.3922 -2.9313 -1.2663 0.63 1.373 1.6814 0.3138 -0.6539 -4.0975 -1.4208 3.2368 -2.3976 2.2743 -1.0858 2.6058 -2.1873 -3.7616 -0.9792 3.5446 -3.1007 2.7733 1.38 -0.3775 -1.2676 2.3654 3.3134 -1.8058 -3.1408 5.0059 1.3007 -4.1026 -0.2598 1.3927 -0.2499 -2.9036 2.744 -1.6641 -2.2238 1.7116 -0.3861 0.3246 0.9138 -3.4202 -3.9698 3.8435 1.9297 3.3022 -1.2182 1.2239 0.2084 -0.7236 -0.8997 -1.199 1.1409 -0.17 -0.0771 1.5125 0.7649 -1.5622 -1.5718 -0.4951 -0.3733 -1.5971 0.6064 1.9356 -0.9447 0.2074 0.3331 -3.9984 0.814 2.3254 4.6438 2.3352 -0.0751 -0.9275 -0.2782 0.3553 -0.0229 -0.151 -0.6514 1.5 -1.5878 0.8628 -1.3516 -2.3001 -0.2698 -1.9241 3.7892 0.4449 0.1608 0.8572 -0.4532 -0.5807 1.5641 -1.6489 2.6881 1.337 0.248 1.564 1.3404 -0.5668 -1.4574 -1.5062 -0.8408 2.2391 1.953 -0.3785 -2.0098 -2.1981 2.5058 -1.8399 -2.9929 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CB3CE800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -14.0374 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.8 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17978541670712742018 11370993 70 17833812138614105677 11578080 2 17554285221524506345 12596599 1 17701263520936403350 14251757 17 17754994433951631437 14817 1 15677118036469311377 18219364 16 18187374254326609099 19930381 70 18189321532896289309 23419403 2 16184880056945012970 238 59 18115865385494807453 35225 105 15166665266322420137 539174 4 17984438346712573680 5845 1 9278373907764853697 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 404.73 5.32 4.46 2.47 0.8 0.74 2.07 0.64 -1.9 -2.43 -1.33 2.08 -1.47 -1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 757.928 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 250.9 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 85 72 31 61 14 28 116 90 121 50 23 43 106 49 51 16 66 55 75 18 39 53 95 102 92 41 33 80 122 115 101 99 2 110 34 48 89 24 97 100 98 82 74 119 47 35 12 70 77 91 65 32 83 21 76 29 120 10 7 46 37 113 64 59 84 63 5 109 105 86 57 108 103 81 27 25 42 26 79 60 111 78 13 87 44 8 93 62 118 38 96 114 22 54 88 69 36 56 52 19 104 45 112 67 71 94 15 73 107 20 117 30 40 9 58 4 17 68 6 3 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 1.51 10 -0.7 11 -0.77 12 -0.77 13 -0.7 14 -0.57 15 -0.57 16 0.28 17 0.28 18 0.28 19 0.28 2 1.51 20 0.28 21 0.28 22 0.66 23 0.66 3 -0.55 34 0.4 35 0.5 36 0.06 37 0.06 38 0.5 39 0.5 4 -0.55 5 -0.55 6 -0.68 7 -0.43 8 -0.43 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 6 acceptor 1 6 donor 1 9 acceptor 4 2 11 12 13 anion 23 2 2 0 0 0 0 0 1 1