70638227 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 8 8 8 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 2 2 3 4 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 11 11 12 12 13 14 14 14 15 15 16 16 17 18 20 20 21 21 22 22 23 10 19 39 19 5 14 19 24 7 12 7 10 15 25 10 13 16 11 13 20 18 21 17 26 27 28 29 30 17 31 18 32 33 34 22 35 23 36 23 37 38 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 4 5 19 14 24 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 -0.1691 -2.673 -1.4742 -3.3366 -3.0341 -1.5193 -1.8023 1.0149 2.6551 -0.1995 3.3598 -3.9831 1.4843 -3.3205 -2.4683 1.7079 -3.7 2.8728 -2.3942 3.142 4.5305 4.3069 4.9998 -4.3405 -1.0726 -4.9476 0.9397 -2.3075 -3.7012 -3.9502 -2.2644 1.3508 -4.4383 3.398 2.6166 5.0883 4.6727 5.9065 -2.0564 3.5387 -3.8931 -2.3975 -1.5751 -0.2017 1.6719 0.3877 1.5231 -0.0423 2.3029 0.016 0.4934 0.7175 -1.7028 2.3669 1.5803 1.7775 0.8323 -2.6366 -0.8586 -0.7439 -1.607 -1.5497 -1.8602 -0.1546 0.0494 0.681 -1.5968 -2.6782 -0.9327 3.366 2.2028 2.318 0.892 -0.9192 -0.7145 -2.2345 -2.1325 -4.5562 0.2293 0.3627 -0.8464 0.5035 0.0073 -0.1733 0.2918 0.3091 -0.5727 0.1309 0.6532 -0.7427 -0.7288 2.0404 -0.9233 1.5147 -1.2081 1.6871 -0.075 -1.6066 0.8094 -1.4341 -0.2285 0.1594 0.8876 -0.9739 -1.6712 2.4445 2.3621 2.4995 -1.2992 2.3313 -1.7932 2.6382 -2.5574 1.7431 -2.2416 -0.0949 -0.0145 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435DA9300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.7039 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.682 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17988637437896924876 107951 10 17386857097632757403 10928967 22 18262531401793054986 11552529 35 17201918360729421231 11796584 16 18189895314947537506 12156800 1 11620157190848515209 12363563 72 18413394241072120436 12422481 6 18126024869527441339 12553582 1 17975699703431548223 12633257 1 17845951704709699195 12712778 12 18263907866313501874 12714826 92 18261403251454307945 12990986 174 18336545018605754490 13402501 40 18271806774499513543 13544653 18 17703506606435641328 13726171 33 18121816964674735100 14251757 5 18189058611693435684 14251764 30 17097522992174546611 14386348 63 18272929397536063636 15163728 17 16591662727773263613 15927050 60 17335341533160636501 16752209 62 18115015321415183129 17913733 40 17273113917051777128 20403669 9 18413388739213882350 20511986 3 17386273299887092268 20775530 9 17983300622888138263 21133410 58 17472963482315741519 21781051 124 17967538974313115075 23559900 14 18411412891756002668 3298306 158 18193264205463021831 340366 18 17967535649302151149 4921388 177 18187090507422936137 508706 21 18410572881714797263 5283178 26 17987820564923748327 5385378 56 17834398913643233001 56633871 153 18269005335401196251 574716 61 16805617983368772510 59755656 215 18265603296506742373 602551 16 18336823096574005202 633830 44 14779842498947160436 7987 15 18268164199803381571 9709674 26 18341319089403240613 9862886 166 18340206281279396270 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 9.26 3.57 1.5 5.77 1.13 -0.29 4.54 0.94 -3.41 -0.15 0.46 0.17 2.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1003.77 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 77 37 57 46 61 29 81 25 11 44 33 64 10 36 28 27 65 53 4 55 40 56 3 72 9 75 31 39 26 7 71 19 17 84 50 41 24 18 35 45 82 86 59 23 62 2 76 13 66 16 70 68 21 43 80 58 67 47 60 48 34 51 8 83 5 79 52 87 85 6 38 12 54 74 32 69 14 20 22 63 42 15 78 49 73 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 0.4 12 -0.15 13 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.66 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 0.15 26 0.15 27 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.5 4 0.2 5 -0.14 6 0.09 7 -0.15 8 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 19 anion 6 5 6 7 12 15 17 rings 6 8 9 11 13 16 18 rings 6 9 11 20 21 22 23 rings 23 1 1 0 0 0 0 0 1 1