20176405 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 53 54 55 56 16 16 8 8 8 8 7 7 7 7 6 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 17 18 19 19 20 20 21 21 22 23 23 24 25 25 25 28 28 28 29 29 29 30 30 30 16 18 22 17 24 27 30 26 27 11 12 15 13 14 16 16 18 41 26 28 29 13 31 32 14 33 34 35 36 37 38 17 39 40 19 20 23 42 21 27 22 25 26 24 43 44 45 46 47 48 49 50 51 52 53 54 55 56 2 1 1 1 1 1 1 2 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 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 -0.2086 1.6772 -6.2523 2.125 2.1694 4.2118 -3.4635 -0.941 1.2316 3.9986 -2.9909 -2.9821 -1.4638 -1.4548 -4.9235 0.047 -5.4191 1.9167 -5.2054 2.7695 3.2323 2.7157 -5.9555 -6.5741 4.1625 2.9323 3.1278 4.248 4.9081 2.3612 -3.3299 -3.4014 -3.3851 -3.3108 -1.0691 -1.1134 -1.1084 -1.041 -5.3877 -5.2875 1.7181 -4.587 -6.0353 -7.239 5.1672 4.2414 3.8223 5.2549 3.5261 4.1746 4.7961 4.721 5.9336 1.4746 2.5257 3.22 -3.2385 0.5704 0.0781 -3.1189 3.4105 -2.3649 0.0214 -1.2128 -2.0583 3.2161 -0.209 -1.0402 -0.2556 -1.1034 0.0993 -2.0833 0.7944 -0.9963 2.0479 -0.9834 0.3302 1.2711 2.1054 0.883 0.6474 2.6822 -2.1817 4.6503 2.394 -4.3556 0.601 -1.1482 -2.015 -0.8584 0.7318 -0.4757 -1.9532 -0.1905 -0.8899 0.7012 -2.9492 2.8249 2.9339 0.4517 0.2751 1.724 0.1892 4.8436 5.2001 4.993 2.6731 1.325 2.5988 -4.9839 -4.1724 -4.8699 -2.9171 -1.0483 1.1289 1.3709 0.7564 1.9843 -0.9449 -1.4059 -1.039 -0.6859 -2.3199 -0.046 -2.3698 -0.0482 -0.9106 -1.7276 0.3296 -0.4 0.8543 0.6818 0.9825 0.119 2.0531 2.1756 2.0957 0.085 1.3995 -0.7247 -1.4812 2.0525 -2.9767 -2.7138 -0.3526 0.9838 -2.1043 -3.3833 0.5508 0.3957 -1.0143 -1.7544 -0.9709 0.4281 2.7417 2.9094 1.8702 2.277 3.0304 -0.3437 -0.1161 -1.7608 -2.533 -1.3793 -1.1593 1.9346 3.1183 1.6114 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0133DE1500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.5983 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 17986701232702306164 10674148 151 18201452415175477420 11135609 201 18050287264813756001 11497681 19 8285388001324632156 1200032 147 18200052718606180696 12422481 6 17770488751783557995 12633257 1 18114169848312571147 13583140 156 17897984894409599127 13782708 43 16588578678560435130 13965767 371 18058430076467593054 14251764 75 18268719483446492261 14950920 106 18262238820773682291 15163728 17 17917162679553125749 15238133 3 17989203772137122648 15475509 8 18059301959709172478 17857418 61 10809337871731955281 19319366 153 18336265755632348100 20739085 24 17985824839613456822 21033650 10 16844726581049967663 21458453 9 17531815778361836259 21796203 349 18042670738079450634 23559900 14 14764348262186491305 249057 25 18129928028161980847 3178227 256 18040995142693658728 38570 142 18264215879919462732 44802255 64 12819875263823785114 5252454 2 18266729371536670268 563151 74 18260272983360120977 57527295 17 18051979414426832140 57634706 229 17829905574334004148 57724786 102 18412547621529757980 6703917 75 17608949912465058428 86090 222 16806456799335932235 960060 61 9295277340602030131 9849439 229 17489298698976819049 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 581.68 13.61 4.97 2.7 22 0.79 0.23 11.89 -7.65 -7.8 -0.27 0.39 -1.89 -5.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1198.663 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 18 11 125 34 114 67 46 40 74 22 9 17 86 107 75 99 23 32 42 37 31 95 109 77 51 105 80 101 103 73 39 131 122 3 41 8 5 52 123 20 26 61 126 24 94 118 112 102 6 120 91 113 100 44 19 82 79 28 93 10 2 85 96 60 127 16 14 89 111 4 130 36 104 38 129 63 71 116 45 15 43 59 54 29 47 87 53 70 78 25 65 21 115 62 128 72 33 27 83 56 81 119 106 76 58 66 35 50 90 88 84 64 97 124 48 12 69 121 57 7 92 55 110 13 30 49 108 117 98 68 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.38 10 -0.66 11 0.27 12 0.27 13 0.3 14 0.3 15 0.45 16 0.5 17 -0.04 18 0.1 19 -0.15 2 -0.08 20 -0.09 21 -0.18 22 -0.05 23 -0.15 24 -0.01 25 0.18 26 0.71 27 0.81 28 0.3 29 0.3 3 -0.28 30 0.28 4 -0.43 41 0.37 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.57 7 -0.81 8 -0.66 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 5 2 18 20 21 22 rings 5 3 17 19 23 24 rings 6 7 8 11 12 13 14 rings 30 0 0 0 0 0 0 0 1 5