10331436 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 8 7 7 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 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 15 15 16 17 17 17 11 13 8 14 28 12 34 35 5 6 8 7 11 9 14 10 18 19 15 12 20 21 13 22 23 16 17 24 25 26 27 16 29 30 31 32 33 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 12 3 17 9 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 3.3279 -0.7521 -3.3345 -0.0053 0.9668 -1.4029 0.626 0.3737 -2.2752 1.7164 2.2948 -2.9306 3.0669 -1.8312 1.6834 2.6385 -4.1625 0.5101 -0.304 -1.7109 -3.0675 1.5674 1.6698 -2.2052 3.1472 3.8605 -2.8051 -0.7761 1.9531 3.6664 -3.8966 -4.9249 -4.6177 -3.7963 -4.0254 -0.8551 2.8069 -2.4679 0.704 -0.3263 0.7273 -1.7711 2.0251 -0.4221 -2.687 0.0464 -1.0961 -2.1461 2.0317 2.3907 1.3759 -0.3362 -1.9222 -2.0493 -1.1582 -0.0946 -3.7083 -2.7111 -1.1495 -2.088 -2.815 2.4789 3.8096 3.4237 1.6355 0.6758 -0.2526 -0.8386 -2.8902 -2.4558 -0.2667 0.0907 -0.0977 0.2064 0.1338 0.4934 0.3879 -0.0416 0.8127 -0.1453 -0.1652 -0.4205 0.2902 0.4149 -0.3609 -0.42 -0.9122 1.4674 -0.1109 1.3951 1.5015 0.2203 -1.2415 -1.2408 1.3828 -0.0592 0.5584 -0.0339 -0.5534 -0.6642 -1.2332 -0.1295 -1.7735 -0.9023 0.6518 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009DA52C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.1132 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.716 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18122348144622497018 11578080 2 17631146681144457137 116883 192 18268144262844560541 12202030 40 16557917692981033844 12553582 1 18338809922132395411 13083527 12 18264463196772925986 13140716 1 18265903458168492696 13583140 156 13614244720135217463 14178342 30 18267293232339227608 1420 336 18120940494892899811 14787075 74 17630037402739937608 16945 1 18264502830620525800 193761 8 18337958878710407784 19591789 44 17473271353695826138 20645477 70 18263917899393839567 21501502 16 18338524023439525152 21634736 98 18411702110068014502 221490 88 18191029099892252003 23114952 82 17968092062046043069 23184049 29 18267306434794323430 2334 1 18337118869227890416 23388829 49 18411700989039059624 23419403 2 17395798415978294256 23557571 272 17986391088428555406 23559900 14 18340194220473165496 238 59 17617055499004884903 257057 1 18265043644233122336 2748010 2 17616832353841578048 2871803 45 18411419526773112839 6338986 31 18411691063369697027 69090 78 17905609895889384729 6992083 37 17908436752937144840 7364860 26 18413386557634084296 81228 2 18194118504248543843 8199 65 18194403530941635758 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 334.02 5.66 3.34 0.77 2.94 0.11 0.01 -3.07 1.12 -0.75 0.03 0.3 -0.01 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 724.642 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 183.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 5 4 3 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 11 0.08 12 0.27 13 0.28 14 -0.3 15 -0.15 16 -0.15 2 0.03 27 0.15 28 0.27 29 0.15 3 -0.99 30 0.15 34 0.36 35 0.36 5 -0.14 6 -0.18 7 0.14 8 -0.15 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 5 2 4 6 8 14 rings 6 1 5 7 10 11 13 rings 6 4 5 8 11 15 16 rings 17 1 1 0 0 0 0 0 1 1