70196131 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 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 8 8 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 18 18 19 19 20 20 21 21 22 24 24 24 13 17 16 47 16 23 24 23 7 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 16 39 15 40 41 42 43 44 18 19 20 45 21 46 22 48 22 49 23 50 51 52 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 13 1 11 16 39 3 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 40 41 42 43 44 45 46 47 48 49 50 51 52 0.9214 -0.1258 0.3131 7.0362 6.3409 -4.3572 -3.2174 -5.6289 -1.9586 -6.7776 -0.7813 -8.0583 0.4854 -9.215 -10.4812 0.2311 2.181 2.3612 3.2844 3.6449 4.5682 4.7485 6.0867 8.3985 -4.0529 -4.5627 -2.9927 -3.5289 -5.431 -5.9204 -2.2041 -1.6614 -6.4955 -6.961 -1.1133 -0.5277 -7.881 -8.3289 1.2467 -9.4123 -8.9445 -10.3264 -10.7972 -11.2956 1.5047 3.1607 -0.3038 3.763 5.3975 9.0299 8.5354 8.686 0.6159 3.7904 3.0516 -0.519 -2.7118 -0.0228 0.18 -0.5104 0.7042 -0.6816 0.9233 -1.137 1.5168 -1.2758 -1.7604 2.8429 0.0992 -1.2801 0.9515 -1.807 0.4246 -0.9547 -1.5041 -0.9358 -0.7496 0.9224 -0.7694 0.8898 -1.4651 0.2086 1.6485 -0.0011 -1.4148 0.2693 1.5722 -0.0458 -2.0982 -0.4147 1.6614 -0.3104 -1.9833 -2.7408 -1.0593 -1.8517 -1.9482 2.0273 4.6549 -2.8845 1.126 -0.0435 -1.4595 -1.5762 0.5069 -0.7309 1.3738 -0.0769 -0.1614 0.1357 -0.8654 -0.5605 -0.172 0.4349 -1.1261 -0.2665 -0.5092 0.723 0.035 0.1717 0.3687 0.2649 0.3318 0.1241 0.191 0.0871 -0.0612 -0.2188 0.8987 0.6529 -1.3661 -1.6411 -1.0628 -1.3358 0.3284 0.6136 1.2003 0.9499 -1.9464 -1.5752 -0.764 -1.0464 -1.2865 1.2033 1.5155 -0.4268 -0.744 0.7605 0.2926 0.4211 -0.3031 0.0445 0.1692 -0.2137 -1.1695 0.6203 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042F1BA300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.0869 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.588 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18272089400870434983 10411042 1 18409729530405228092 10666366 153 18040426699798871407 10904742 90 7925913669385222905 12592606 108 18412543245987055975 13150687 139 11674874468192947944 13533116 47 18339360881523459505 13631057 29 18335700486554387976 13673619 4 18113615690800822165 13685833 64 18334012809473143395 14344974 52 12324251594210309615 155225 1 9583523114581074799 15690457 1 18342736339192184383 17492 89 18051126991835785622 18335252 98 18411699864528118758 19301679 30 17988088772619634295 20771845 65 18343021116202739104 21049683 271 18333452062284804588 21150785 3 12107781922803780611 21267235 1 18412263925991541116 21403212 168 10231757777809903012 23524908 199 12035718792104453736 23559900 14 18189895504131709897 246663 6 18259705605997140727 465052 167 18272651242479278940 5104073 3 17984972701855205634 6327066 14 8862650313628246713 9962374 69 18340761659305766623 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 464.56 28.1 2.86 0.85 52.82 2.52 0 -27.56 -1.36 -1.78 -0.12 0.42 0.28 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 924.713 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 115 84 4 62 61 88 46 109 110 28 56 14 78 49 53 114 83 2 75 86 69 77 118 38 94 24 32 6 63 8 55 112 66 35 7 103 15 18 105 106 26 54 81 73 57 98 91 13 3 104 87 90 27 33 79 5 76 102 111 99 19 108 101 95 100 72 41 96 45 36 70 47 97 39 21 65 16 17 82 48 25 64 89 30 9 31 11 44 23 29 34 51 20 80 22 52 12 71 58 74 59 40 116 93 10 37 113 68 92 43 85 42 67 117 60 50 107 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 13 0.34 16 0.66 17 0.08 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.09 23 0.63 24 0.28 3 -0.57 4 -0.43 45 0.15 46 0.15 47 0.5 48 0.15 49 0.15 5 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 3 2 3 16 anion 6 17 18 19 20 21 22 rings 24 1 0 1 0 0 0 0 1 1