5462306 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 8 8 8 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 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 16 16 17 18 18 19 19 19 20 21 22 22 22 8 14 15 22 20 38 7 12 19 6 8 9 10 7 16 11 23 15 24 12 25 26 13 14 13 27 28 29 30 18 20 17 17 31 32 21 33 34 35 36 21 37 39 40 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 5 6 8 9 10 1 1 7 4 6 11 23 1 1 8 1 15 5 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 40 41 -1.9598 -3.0432 -2.901 3.2078 0.3201 0.9792 2.3299 -1.1293 1.2541 0.0568 2.1229 2.6994 0.897 -1.2157 -1.7276 0.346 -1.0263 0.4708 4.601 -1.6574 -0.7905 -3.8344 2.7848 -1.1581 1.2772 0.8654 2.0005 3.008 2.7561 3.3227 0.8109 -1.4668 1.0862 5.2308 4.7531 4.9767 -1.1105 -3.3477 -4.8852 -3.6893 -3.652 -0.2545 2.3187 -2.9331 0.8117 0.5432 1.242 0.6096 0.9522 0.5837 -0.8387 -0.9015 0.1552 -1.5749 -1.2449 1.966 2.1898 2.5425 -2.8543 0.459 -2.504 -3.3218 2.0541 1.1347 1.3948 1.6102 -0.0512 -0.9164 -1.507 -0.9369 0.4318 2.6539 3.2969 -3.4823 0.785 -0.6167 0.9745 -4.3176 -2.2253 2.099 2.813 1.0513 -1.0613 -0.2679 -0.4612 -0.3319 -0.6233 0.5368 0.8445 -0.996 -1.8517 -0.1492 1.2598 -1.5425 0.6745 -0.4764 -0.0439 1.242 0.9468 1.0304 -0.0782 -0.1326 0.6073 0.8738 1.6951 -2.0005 -2.244 -2.6586 2.3519 1.0408 -1.4577 -2.402 2.1049 1.5909 1.6689 -0.9137 0.0545 0.8125 0.9059 -0.9576 0.57 1.6495 1.2783 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053592200000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 78.9848 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 47.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18335985375550161531 10863032 1 18341889671840191782 10948715 1 18336834065546361528 1100329 8 18123180217279732298 11578080 2 16337571306758109824 12423570 1 11198671004599413404 12716301 132 18412821412751830512 12788726 201 18120394286763891166 13027679 85 17976815711706837846 13140716 1 17758671539620495491 14787075 74 18273210907026006609 14790565 3 18340497651017550312 14817 1 14211898713809349212 14955137 171 17619071633678318298 15163728 17 14474381752964055051 16752209 62 18335134344918052239 16945 1 18189877863983288524 19591789 44 18338803286571427339 20510252 161 18265328589601449890 20600515 1 17394417622462466005 2334 1 18338499851395186231 23419403 2 17202477982198811112 23493267 7 18272651238458871180 23557571 272 18199197350858962436 23558518 356 18196650911440396841 23559900 14 18271805701849510816 2748010 2 16678063330198510226 404807 78 18041857211618481219 427121 178 18200325294669136673 4340502 62 18264783064605168337 576247 118 17765181713877402230 6438718 38 18059579130696226247 70251023 43 17628053896131250174 81228 2 18266756850641944729 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 430.16 4.91 3.69 1.38 1.44 2.63 0.23 -2.45 0.14 -3.05 -1.09 0.44 -0.22 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 976.724 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.36 10 -0.14 11 0.14 12 0.27 13 -0.14 14 0.08 15 -0.06 16 -0.15 17 -0.15 18 -0.15 19 0.27 2 -0.36 20 0.08 21 -0.15 22 0.28 3 -0.53 31 0.15 32 0.15 33 0.15 37 0.15 38 0.45 4 -0.81 5 0.28 6 -0.28 7 0.41 8 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 5 1 5 8 10 14 rings 6 10 13 14 18 20 21 rings 6 4 5 6 7 9 12 rings 6 5 6 7 10 11 13 rings 6 5 6 8 15 16 17 rings 22 3 3 0 0 0 0 0 1 3