34274 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 17 17 8 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 1 2 3 3 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 11 13 13 14 14 15 16 16 17 18 19 19 20 20 21 22 22 22 23 23 24 24 15 17 6 22 8 11 9 12 12 31 8 9 13 10 14 15 16 12 25 26 17 27 18 28 19 20 29 18 30 21 32 21 33 34 23 35 36 24 37 38 39 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 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 0.2028 -3.8072 3.9908 -0.0713 1.5648 3.13 -0.9153 -0.8613 0.2617 -1.7548 0.8282 1.8641 -2.1723 0.1436 -1.3549 -3.0168 -2.2642 -1.1072 -2.2239 -3.8859 -3.4893 4.4181 5.3632 5.1571 0.3092 1.3146 -3.0891 1.0367 -3.3358 -1.1609 3.4498 -1.9304 -4.8703 -4.1659 3.5499 4.9438 6.2729 5.8845 4.267 2.1278 -3.5393 -0.3672 0.5573 -1.2922 -0.2399 -1.0586 0.2765 -1.7668 1.3635 -0.4745 -0.7042 -1.6157 -3.0146 2.2417 1.4792 -2.8624 -3.5597 3.2443 2.4818 3.3643 0.9533 0.8932 1.5122 -1.4029 -0.1122 -1.0963 -3.5769 0.8058 -4.5315 0.1976 3.9403 2.5768 4.1453 1.5826 1.3881 0.3126 1.4313 2.1051 -1.3766 -1.057 0.4516 1.8394 0.1287 1.5138 0.1915 0.8559 -0.1138 0.3633 2.3365 1.2535 -0.0908 -0.7442 -0.6396 0.9395 -0.7063 -1.0374 -1.0699 0.5091 -0.4957 0.1413 -1.0125 -2.1802 2.5991 3.2483 0.1694 -1.0088 1.7307 -1.5215 2.3702 -1.8517 0.9578 -0.8303 -0.0938 1.0008 -0.8839 -2.9805 -2.3591 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000085E200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 83.1182 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.534 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18200881660342747897 10871710 139 18189063147510949748 10906281 52 18117002083773066329 12035759 4 18189893287221541277 12788726 201 18263353849522823266 12895836 83 18411705370301866824 12895837 130 18189352315360247852 13149001 5 17703491273344373056 13583140 156 16663165084795846843 14022347 108 17906147887572006811 1454969 45 18410296896338987905 14840074 17 18187937170326708117 14955137 171 17111546347878979771 15163728 17 18124049935309453256 15475509 35 11020958692702513165 15842332 3 17969482888816269754 17357779 13 17842530080717383319 17492 54 18260816091023713469 17980427 26 17168983383842204154 1813 80 17981317108100927226 18785283 64 17762622785268556779 20600515 1 17548948488415198562 21285901 2 17844817068982120110 21421566 26 18198063779691999918 21641784 216 18337106890300364767 2255824 54 17336173867783749283 22620623 9 18059571442319456334 22907989 373 18337371816878801695 23227448 37 18409730638480007548 23419403 2 16987718072453080360 23559900 14 17327737297936825917 238 59 17113506253389031645 266924 78 17481167603835328209 3057174 1 17984694524474654295 312425 83 18194429830055194228 340366 18 18193554459627607546 3729539 64 17695371187000620278 458136 41 17984703307951507249 57035037 87 15502381166724964197 57527293 21 18117014203769011913 6287921 2 17834400016531508189 633830 44 17603874382160229274 7288768 16 16299251140924629664 7808743 9 18409730647386550488 81228 2 18050250865487882523 9925002 15 18336550533586167541 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 476.84 8.13 4.87 1.75 12.55 1.06 -0.37 -3.75 3.05 -7.1 2.56 1.25 -0.19 -1.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1009.065 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 266.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 38 48 54 13 40 29 22 20 52 10 9 36 14 44 12 11 43 30 17 33 49 19 7 47 24 23 27 16 6 26 21 45 42 41 37 35 8 46 51 32 39 50 18 34 15 5 28 3 31 2 4 53 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.18 10 0.09 11 0.31 12 0.44 13 -0.15 14 -0.15 15 0.18 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.42 23 -0.29 24 -0.3 27 0.15 28 0.15 29 0.15 3 -0.26 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.7 5 -0.63 6 -0.47 7 0.09 8 0.28 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 24 hydrophobe 1 4 acceptor 1 6 donor 3 5 6 12 cation 6 10 15 16 19 20 21 rings 6 7 9 13 14 17 18 rings 7 4 5 7 8 9 11 12 rings 24 0 0 0 0 0 0 0 1 3