16745759 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 57 58 59 60 61 62 35 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 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 4 4 5 5 6 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 19 20 22 22 23 23 24 24 24 25 25 26 26 27 27 28 29 29 29 30 30 31 31 33 33 33 35 35 35 36 36 36 21 12 28 17 22 51 23 52 20 28 32 35 34 36 34 13 16 18 17 20 24 22 23 37 15 17 18 19 21 19 25 38 39 21 40 41 42 43 44 45 46 26 27 30 47 31 48 29 33 49 50 32 53 32 54 34 55 56 57 58 59 60 61 62 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 12 2 17 20 24 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 53 54 55 56 57 58 59 60 61 62 0.01 3.669 2.0083 -2.1877 -3.596 2.7558 3.3495 -7.8595 8.034 8.3456 -2.0348 2.284 -2.881 0.1387 -0.3428 -2.5244 1.5239 -0.7058 -1.7552 1.9163 0.4854 -2.2708 -2.9926 2.0398 -3.9107 -4.2469 -4.9016 4.0786 5.5719 -5.5738 -6.2285 -6.5647 6.1252 7.6246 -8.8215 9.4375 -3.8923 -0.3891 -2.1718 -1.2717 -2.9114 -3.6352 -2.0306 0.9847 2.3518 2.6251 -3.4864 -4.6549 5.777 6.0634 -1.816 -3.6715 -5.8296 -6.9473 5.6532 5.8947 -9.7966 -8.894 -8.6274 9.7483 10.0031 9.6299 -3.8168 -0.9287 1.1568 3.1722 1.3001 -2.9743 0.0163 -0.3108 1.3066 0.4831 1.0399 -1.2133 2.2098 -0.0032 -1.2074 -0.1149 0.0903 1.0289 -1.204 -2.2042 -2.2489 3.4237 2.4378 -1.8547 -0.1657 0.2664 -0.6466 -0.304 -0.0648 0.2178 -0.6953 -0.2632 0.5584 0.7596 -0.8136 1.5664 2.0753 1.9295 -2.073 3.6782 4.3004 3.3026 2.6219 -2.1043 -1.184 -2.7752 0.644 -0.9884 0.5939 -1.0281 3.9708 1.4897 0.556 -1.0801 1.5334 -0.09 -0.7801 -0.1785 -1.8614 2.2839 0.6342 1.999 -1.0344 1.3512 1.7328 -1.2734 2.9336 -0.1129 -0.7291 -1.7805 -2.1531 -0.021 0.581 1.4446 0.8221 0.8337 0.1372 -0.0637 1.3614 1.0152 -0.2931 0.3543 -0.1094 0.125 2.3277 2.8096 -0.5098 -1.7927 0.3462 0.1995 0.2624 -2.2197 -0.0807 -1.3638 -1.0173 -0.9697 -0.8545 -2.2586 0.4274 1.527 -0.7906 0.4914 0.2713 2.5271 2.8153 2.9652 3.6188 2.9195 -2.4719 1.3486 1.1141 0.4428 -1.6851 3.8843 -3.2202 0.6347 -1.1853 -1.8707 -1.3513 0.035 -0.6017 -1.4933 -2.1677 -3.2441 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FF851F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.5432 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.075 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17704074014332663073 10670039 82 18272370850071917832 10674148 151 16272209691061837538 11443803 9 18409439311671318146 11456790 92 9511181902266973767 12539745 222 12463304591153323475 12788726 201 18338221671212052987 13140716 1 17913743245736076939 13150687 139 18410019845157682046 13383665 225 18269844125297000805 13383668 90 16630535032827118941 13540713 5 18056481634209612259 13673619 4 15985103028577823267 13690498 29 17131832045048098337 13782708 43 15482659195843773262 13911987 19 18409438186115618727 14118638 360 18272933783014255318 14705955 166 13695851628643084150 14767858 380 18342736316988944934 14840074 17 17917700298174712943 15064981 194 18119547659027187228 15183329 4 18410863166407429284 15840311 113 17240480300433992870 17492 54 18409448090135824554 17899979 19 17822013137576478820 18603816 31 13038897833372649412 18643901 69 16702306762637266693 20105231 36 17632577188933051519 21049683 271 18336258029597768453 21267235 1 17704067430886334971 21641784 216 18338798918816826821 21792965 326 18187363182244656701 22122407 14 16515694346705335676 23576562 1 18194680594981717892 24771293 8 13551464840052659207 25269216 80 17775573034862581701 350125 39 18130219368415008353 4098825 35 17060070198753484134 4258327 124 17822295725271082310 4403749 210 16298961969054645682 54039377 194 13470696949464780836 57527293 21 18122068598597818865 57527306 92 17095238155525154604 57527358 35 16590810653432211503 6058803 2 17838338484298495098 9961470 85 17901108834989301668 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 689 21.8 3.1 2.28 22.78 0.37 -0.49 -6.3 18.21 -0.46 -0.15 0.57 -0.72 -3.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1459.042 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 392.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 11 12 2 5 10 7 9 6 4 3 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.11 10 -0.57 11 -0.57 12 0.4 13 0.37 14 0.01 16 0.07 17 0.49 18 -0.05 19 -0.15 2 -0.43 20 0.49 21 0.12 22 0.28 23 0.28 25 0.03 26 -0.15 27 -0.15 28 0.66 29 0.06 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.06 34 0.66 35 0.28 36 0.28 38 0.15 39 0.15 4 -0.68 47 0.15 48 0.15 5 -0.68 51 0.4 52 0.4 53 0.15 54 0.15 6 -0.57 7 -0.57 8 -0.36 9 -0.43 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 hydrophobe 1 10 acceptor 1 11 cation 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 11 14 15 16 18 19 rings 6 12 14 15 17 20 21 rings 6 25 26 27 30 31 32 rings 36 1 0 1 0 0 0 0 1 1