54729358 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 16 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 10 10 11 13 13 14 15 16 17 18 19 19 19 11 12 16 16 15 27 17 9 17 20 12 14 9 10 12 11 13 16 15 14 21 19 18 22 18 23 24 25 26 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 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 -0.1523 0.6721 0.6735 -3.2036 -3.6678 -1.5378 2.4145 0.6944 -0.7324 1.6915 -1.3223 1.1323 3.0279 3.3194 -2.7277 1.3951 -2.9219 -3.5089 4.7542 -1.0963 3.8269 2.3134 -4.5912 5.2594 4.8454 5.2652 -4.1758 2.5074 -2.8087 -2.8071 2.7436 -1.9979 -1.1135 1.8052 0.0623 0.0189 -0.9354 1.2667 1.3835 -0.5485 0.8037 1.4553 -2.4022 -1.02 0.3627 1.2239 -2.0263 -1.2841 -2.9972 0.4369 0.8455 2.3152 0.8415 2.7042 0.0027 -1.0821 1.0861 -0.0002 -0.0029 -0.0006 0.0009 0.001 0.0006 0 0.0009 0.0015 -0.0012 -0.0009 0 0.0013 -0.0013 -0.0012 -0.0046 -0.001 -0.0025 0.0011 -0.0021 -0.899 -0.0024 0.8848 -0.001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03431A8E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.2685 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.666 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17257653847141477878 10608611 8 18338515244463185485 10616163 171 18411139138634124437 108231 29 18200032996248421416 10967382 1 18266740177721579781 1100329 8 17903917760220870979 11132069 177 18409726253334229016 11578080 2 16735790018724067902 11806522 49 18338232798876210799 12382932 28 18339922610751165817 12390115 104 18271824453081308544 12553582 1 17545602253667207235 12839892 36 18337934724273226026 13140716 1 18338791222187465864 13380535 21 18339367348857938317 13380535 76 18408603656172529130 14178342 30 18338507564987833584 14223421 5 18338519612402311781 14787075 74 17986106546602673912 14790565 3 18266753560697924913 15042514 8 18049724315240155402 15196674 1 18410575080821896196 15442244 35 18051129190140927921 15536298 74 18342739572774498340 16945 1 18194402186685690720 193761 8 18122344575568029444 19591789 44 18411982502955293102 200 152 18130217259665076613 20028762 73 17697603542922999463 20510252 161 18272091655427754296 20645477 70 18268706100485932821 20905425 154 18341052912978478862 21267235 1 18338244850396181199 21421861 104 17898005724731400896 21501502 16 18337104562454392099 21524375 3 18338799017611156010 21650355 55 16748446359616905218 221490 88 18338808818647787454 2334 1 18339079401312830028 23366157 5 17969508104611448858 23402539 116 18269829964689001372 23463225 33 18408039611097613644 23559900 14 18125998270367234594 2748010 2 18411138064839767300 2871803 45 18410569626176617687 3312278 4 18413390916894280737 335352 9 18122624942448394460 34934 24 18411413978123895501 350125 39 18338520870844261817 43471831 8 18407755937245392690 474229 33 18339078314954947598 5104073 3 18410855434638161200 58051976 378 18412261756990852285 6138700 20 18194690272661977854 7364860 26 18197779891001658470 9709674 26 18268994189622816271 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 358.61 6.54 3.17 0.68 1.07 0.98 0 -1.63 0.01 -0.57 0 0.08 0.21 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 788.813 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 195.9 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.08 10 -0.14 11 -0.01 12 0.3 13 -0.15 14 0.17 15 0.12 16 0.82 17 0.62 18 -0.14 19 0.14 2 -0.34 20 0.37 21 0.15 23 0.15 27 0.45 3 -0.34 4 -0.53 5 -0.57 6 -0.49 7 -0.57 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 8 9 11 12 rings 6 6 9 11 15 17 18 rings 6 7 8 10 12 13 14 rings 19 0 0 0 0 0 0 0 1 44