127153 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 13 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 21 21 21 14 21 4 10 11 12 13 32 5 6 22 7 23 24 8 25 26 9 13 9 14 12 15 27 28 16 29 30 17 31 18 19 33 34 20 35 36 18 37 38 39 40 41 42 43 44 45 46 47 1 1 1 1 1 1 1 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 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 4 2 5 6 22 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 2.0159 -2.3241 3.0923 -0.9809 -0.436 -0.0688 1.0041 1.366 1.7809 -2.8515 -3.2159 3.0756 1.8411 2.3353 -4.2396 -3.2785 4.0535 3.6523 -4.8024 -4.1839 2.1645 -0.9666 -0.5357 -0.9679 -0.3799 -0.1096 -2.8483 -2.2521 -4.218 -2.8945 1.6744 3.9032 -4.2072 -4.9727 -2.3112 -3.6738 5.0739 4.3934 -4.8895 -4.1616 -5.7984 -5.2059 -3.8198 -4.219 1.5307 3.211 1.8552 -2.8737 0.0052 2.4563 0.309 1.5889 -0.9573 1.793 -0.6356 0.6906 -1.1883 1.1442 1.1026 2.8839 -1.5575 -1.5228 1.4969 0.1993 -1.141 -2.7743 2.6936 -3.7129 0.5038 1.4892 2.4923 -1.7403 -1.3512 -1.1338 -2.0654 0.9774 2.0133 3.9226 3.0528 -1.6655 -0.7402 1.7864 0.6765 0.5082 -1.8721 -2.6452 -3.6408 -2.9962 2.4876 3.5783 2.9316 -3.3658 -3.742 -4.7248 -0.5857 0.6484 0.1437 0.1575 0.8768 0.3017 0.5433 -0.0313 0.1313 -0.0118 0.4345 -0.1148 0.5455 -0.433 0.5282 -1.0495 -0.5338 -0.6837 -0.1279 -1.2968 0.5574 -0.9227 1.965 0.561 -0.398 1.3245 -1.1061 0.2544 0.8399 1.0191 0.7935 0.0562 1.615 0.3155 -1.4666 -1.6554 -0.7295 -1.002 -1.2116 0.0647 0.2685 -0.9625 -0.7643 -2.3648 1.3792 0.8773 0.2817 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001F0B100000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.4116 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.887 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 16972484506665036632 10366900 7 18188782763202958443 10608611 8 18408884057486920249 10967382 1 18197785594786708432 1100329 8 17330556441197136976 116883 192 17622727514266957446 12403259 226 18410290358539076225 12553582 1 17909281182288915770 13004483 165 17614826428079307122 13140716 1 18342456993621966904 13583140 156 18413103957555154237 14178342 30 18271522005625616096 14223421 5 18410011074274793631 14790565 3 13868140080104521947 15196674 1 18341337759752475488 16945 1 18341058415295912536 18186145 218 18412549798967588929 19433438 38 18334858333213348177 19591789 44 18269278022304496074 20028762 73 17987239005041161686 20645477 70 18131634460858894245 20681677 76 18410570687070216197 21267235 1 18199483197574440014 221490 88 18411707603162205370 22393880 68 18411423890755460262 23184049 29 17690849956526944762 2334 1 18053950825215357152 23557571 272 17895469345412814013 23559900 14 18268142059579344994 23598288 3 17274840021263297721 2748010 2 18196383734794377920 2871803 45 18338232790576712243 33824 294 18268713994409138298 34934 24 18268986497378430982 350125 39 18196094562925120776 5104073 3 18342741831489551032 58051976 100 18413111654347596743 621550 34 18194678400823375009 6913067 236 18051394460643861225 7399639 24 18194108849352388361 9709674 26 18336834198801098235 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 416.34 8.61 3.94 0.93 6.63 1.59 -0.11 1.59 -1.8 0.1 0.02 0.37 -0.28 1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 883.964 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 234.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 14 4 11 13 3 9 8 10 1 12 5 6 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 0.27 11 0.27 12 -0.15 13 -0.3 14 0.08 17 -0.15 18 -0.15 2 -0.81 21 0.28 3 0.03 31 0.15 32 0.27 37 0.15 38 0.15 4 0.27 5 0.18 6 0.14 7 -0.18 8 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 19 hydrophobe 1 2 cation 1 20 hydrophobe 1 3 cation 1 3 donor 5 3 7 9 12 13 rings 6 4 5 6 7 8 9 rings 6 8 9 12 14 17 18 rings 21 1 0 1 0 0 0 0 1 1