46500142 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 35 16 8 7 7 7 7 7 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 2 2 3 4 4 4 5 6 6 6 7 8 9 9 10 10 10 11 13 13 14 15 15 16 16 17 17 17 18 18 19 19 19 20 21 21 23 24 24 25 25 26 22 7 8 12 5 9 12 11 14 16 29 20 23 13 15 11 12 14 17 18 19 27 21 28 20 24 30 31 32 22 33 34 35 36 23 22 37 25 26 38 26 39 40 1 1 1 2 1 1 1 2 1 1 1 2 2 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 10 11 12 14 27 6 2 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 7.3132 -5.0629 0.647 2.2989 2.3117 -2.0255 -3.7373 -6.2939 3.4528 0.1496 1.0675 1.0075 4.6321 -1.1812 3.4243 -3.4284 0.6328 5.7827 4.6915 -4.2067 4.5749 5.7541 -5.714 -4.1469 -6.3836 -5.5602 -1.6639 2.5483 -1.5913 1.5059 0.031 0.0406 6.7033 4.7013 3.8805 5.6165 4.5395 -3.6474 -7.4643 -6.034 -2.7134 -3.1423 -1.0131 0.6985 2.0889 0.2928 -2.145 -2.0288 -0.069 1.3452 2.4812 0.1456 0.4327 1.355 -1.3588 0.2906 3.9043 -0.3556 1.8109 -0.889 -2.147 -1.6455 -0.8205 1.4966 0.4249 1.5608 2.3218 -1.7769 -0.6228 4.5613 4.0568 4.1609 0.0352 2.5691 1.99 1.9519 -3.1459 2.4595 0.5066 2.5402 -0.0251 0.2208 0.0108 -0.1213 -0.2075 -0.0301 0.1428 0.1693 -0.0924 -0.127 -0.2103 -0.0664 0.4586 -0.1077 -0.6226 -0.0095 -0.2905 0.4792 1.0327 0.0725 -0.6023 -0.0512 0.0882 -0.0734 0.0211 -0.0587 -0.1597 -1.1076 0.0196 -0.3333 -1.1904 0.592 0.9066 0.2437 1.7461 1.6056 -1.0296 -0.1388 0.0303 -0.1121 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C5892E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.963 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.933 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410012096815010028 10622 236 17555999622863165455 10835480 77 18341886411734005409 11135609 99 18413670193565264894 11524674 6 17418370277400434695 11963148 33 18337386033865395974 12107183 9 18340779126774391801 12166972 35 17749114366183300148 12422481 6 17561080289610360830 12516196 113 18411136926689323000 13402501 40 18410576171348405335 13782708 43 17894347808781443291 13862211 1 18408605829758452658 14068700 675 18187088300500784604 14211702 104 18262805197800315003 14251751 18 18411421747761879963 14341114 176 18412548725737253425 14420673 8 18408888412916035279 15183329 4 18187642479714301235 15196674 1 18410856585726156461 15250474 111 18055629779423953615 15361156 5 18041292022895361093 15927050 60 17838617022277334068 16992752 21 18339373968336173244 17492 89 18193278714105406771 17844677 252 18413113861539066497 17857418 61 18410574028670842863 1813 80 17530963592178237948 18608769 82 18410570648948526614 20028762 73 18343019991058373030 21033648 29 17560504154217999913 21033650 10 16951408711043622772 21049683 271 18412829080587875440 21130935 74 18342739654231515595 21197605 99 18270963578262948046 21267235 1 18409453557043512608 21623969 137 17846500318167846766 22393880 68 18041549304832632205 23522609 53 18119845505702935892 23559900 14 18339635742039719721 249057 3 18335701616632076701 3004659 81 18041000622728906804 3103668 31 17897158027654459429 335352 9 18409449155477715557 3383291 50 18041845129480729163 338550 245 18336829800490882207 3421961 26 18340486763496435592 4073 2 18261114118361134787 4214541 1 18409449211460008989 4340502 62 14979953649651971044 465052 167 18272653429229594718 5104073 3 18202285805315864745 54583773 228 18335710430379546790 559249 180 18410573964504932655 59682541 35 18201707441906576866 59755656 215 18263363594914348446 6138700 20 18335703793157213275 636775 8 18268437841994705838 7970288 3 18337107874201958930 8863177 126 18411418410556603166 9709674 26 18190748725006937163 999808 66 17895490184726282851 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.09 19.06 3.66 0.71 1.27 0.47 -0.03 -14.39 -1.45 -0.18 0.13 -0.43 0.03 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1102.892 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.9 Conformer RMSD 7 2010.07.16 0.6 Diverse Conformer ID List 6 2012.02.08 1 119 90 71 100 57 61 82 101 4 120 69 111 10 112 58 60 54 6 114 74 31 117 9 98 22 59 32 5 116 50 40 39 87 26 17 84 115 66 45 109 78 14 86 28 53 65 24 12 105 63 11 42 21 118 25 106 95 49 76 41 70 75 79 80 48 94 36 64 18 15 34 62 7 113 16 38 30 67 19 33 104 85 97 44 110 96 27 47 93 73 92 29 102 99 20 72 83 3 37 13 23 51 103 91 56 77 43 52 35 68 46 107 81 108 89 88 2 55 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.11 10 0.03 11 0.37 12 0.62 13 -0.14 14 -0.05 15 -0.15 16 0.1 17 0.06 18 -0.15 19 0.14 2 0.44 20 0.29 21 -0.15 22 0.11 23 0.29 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.15 29 0.4 3 -0.57 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.11 40 0.15 5 -0.51 6 -0.6 7 -0.51 8 -0.51 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 1 8 acceptor 5 2 7 8 20 23 rings 5 4 5 10 11 12 rings 6 16 20 23 24 25 26 rings 6 9 13 15 18 21 22 rings 26 0 0 0 1 1 0 0 1 5