4668749 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 16 8 8 7 7 7 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 4 1 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 16 16 16 18 18 19 20 21 21 21 22 22 23 23 24 24 25 13 20 15 17 7 9 10 26 8 15 37 11 17 21 8 27 28 29 30 31 32 33 34 35 36 13 14 14 15 18 19 38 17 20 22 19 39 40 23 41 42 43 24 44 25 45 25 46 47 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 2 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 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 -3.1218 3.1789 -2.879 4.795 3.577 -1.1553 5.3381 5.0005 5.3437 4.9686 -0.6244 1.33 -1.3951 0.7494 2.7474 -3.2732 -2.4275 0.5543 -0.7997 -3.7045 -0.2598 -3.7302 -4.5842 -4.6001 -5.0284 3.7793 4.8789 6.421 5.3736 5.482 5.0129 4.9316 6.4352 6.0382 4.5016 4.4627 3.1969 1.3499 0.9843 -1.3852 -0.8307 0.3678 0.3566 -3.4159 -4.9283 -4.9483 -5.7081 1.563 2.4741 -2.5053 -1.6745 0.7181 -0.9497 -0.3267 0.6263 -2.2497 -2.6384 0.3066 1.5979 1.4824 0.3977 1.6479 -0.8977 -1.4823 2.7434 2.6883 0.4303 -1.7841 -1.7668 0.8847 -1.305 0.0196 -1.5738 0.0078 -0.4132 1.6241 0.3542 -3.2898 -1.6972 -2.1971 -2.7992 -2.1975 -3.5717 0.0989 -0.5078 3.6909 3.6029 -2.4719 -2.3827 -1.1632 -2.8076 1.9164 -1.9796 0.3802 -1.1906 1.0356 -1.5237 0.6386 -0.4254 -1.29 0.9383 -0.1933 -0.6441 1.7867 -0.8298 -0.1098 -0.7357 -0.5254 0.2121 0.0622 -1.0013 -0.0061 -0.3234 0.0424 -2.0983 1.0635 1.0332 2.0502 2.0339 0.5059 1.8755 1.0796 0.0654 -1.1369 -0.7175 -1.4907 -0.6149 1.9451 2.6713 1.5263 -1.1333 -0.5548 0.3068 -0.252 -2.7295 -1.4307 -2.7565 1.0849 1.0431 2.8267 2.8004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00473D4D00000010 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 94.0152 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 15793154790291061259 10928967 22 18408037425212941882 11089746 13 12175631650839075148 11552529 35 17414989437773476071 11725454 13 13973699299039068753 11796584 16 17822282432352634256 11991303 11 17460588113798101541 12107183 9 18272378546489970713 12422481 6 18130793300262285926 12633257 1 17775286079597148428 12670546 177 8286211517308462281 13103583 49 18336563693376239561 13140716 1 18272650172879532285 13383661 66 16155146921261293233 13551218 46 18410295813273817939 13914758 101 18411133637656724551 14251764 30 17458349658014670650 14420673 8 18265619788453125658 14480069 147 17386850509042552298 14767858 380 10665234782130183481 14790565 3 17619349149049187852 14848178 96 10015586121098681506 15420108 30 17703516497982831383 15537594 2 18411421735135395710 16110190 28 18272088331676551988 16728300 4 18409733941837600115 17959699 21 10807932652721160816 1813 80 17676490574759143532 21095088 737 8862944987139847051 21315759 148 17676497188787168112 21403212 168 18342743975606821377 21421861 104 18412267238234116254 22182313 1 18057054514106264669 22950370 63 18187372055456308376 235170 7 15140951855646098122 23559900 14 17967808340717189381 2838139 119 12750967580713142315 3117164 225 18201722855309715104 4280585 95 12906825548632239376 5104073 3 18059291097050994120 513202 73 17822295643730045961 56633871 153 18273216365612857622 6669772 16 12181853889840502310 7097593 13 18126000704975284292 7226269 152 16558761108594098200 7970288 3 17969227917919381283 79837 15 17550109160889199976 88748 71 18115583726451960818 999808 66 18335987459363628586 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 491.66 12.51 3.2 1.77 11.49 0.14 0.1 -6.95 6.44 1.7 0.09 -1.38 -1.12 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1035.147 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 278.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 16 6 28 11 8 27 14 7 30 24 32 31 3 15 5 22 10 13 25 18 26 33 12 4 21 29 19 9 23 2 17 1 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.2 10 0.5 11 0.12 12 0.09 13 0.1 14 -0.15 15 0.54 16 0.09 17 0.54 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.3 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.45 3 -0.57 37 0.37 38 0.15 39 0.15 4 -0.96 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.73 6 -0.48 7 0.5 8 0.3 9 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 6 11 12 13 14 18 19 rings 6 16 20 22 23 24 25 rings 7 1 6 11 13 16 17 20 rings 25 0 0 0 0 0 0 0 1 2