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-1.4549 1.9709 -0.5696 -1.9374 1.8202 -3.8308 -3.6671 -4.1029 2.2537 0.6582 -1.6165 2.9967 0.4756 2.4415 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000276900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.1248 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 16480746554131667608 10382601 240 18268712894834668081 107951 10 17468219063876242028 11578080 2 17532070770291047500 11582403 64 17263584582427035594 11640471 11 17699843226881160365 12160290 23 17542804009675716605 12293681 25 17697028141921527925 12293681 4 18049143498444472045 12403259 327 18334018306641412027 12633257 1 18342176683088282523 12788726 201 17542752366809172992 13134695 92 18334845126088848797 133893 2 18123445422756665573 13533116 47 18113903818913924587 13544653 18 17822848671966200234 13583140 156 18189052161243160203 13965767 371 18059572550706361977 14178342 30 17346591993775894247 14713325 29 17411912678744558166 14787075 74 18114462357629847306 14943834 7 17481394477309516318 14950920 106 18191893252482154475 14955137 171 18130518508407382684 15238133 3 17971205724937440433 15420108 30 17916012654388115684 17349148 13 17917421056333023895 17980427 23 17559937965553216629 1813 80 18271250425900087982 18681886 176 17631174267323343788 19078846 21 18263940860162371121 20600515 1 18188214173920216438 20723712 36 17632291298301945016 20739085 24 18202001040631724496 21330990 113 17345760673006824526 21524375 3 17693661828159775221 21756936 100 17109599116818476436 23419403 2 17679266798790690004 23558518 356 17402883922569021060 23559900 14 16732700576044742619 244849 19 17606927759993816573 3286 77 18114184142406629507 3380486 145 17914874475106152557 35225 105 17257389439604672688 394222 165 17983576587305322529 497634 4 17389373811415070338 513202 73 17983852277473262014 57527585 103 15113694679200315158 58260988 114 17320410199704900466 5895379 119 16915687846300483297 6786 2 17322131356103143548 81228 2 17764600819276733628 9841814 1 18337121115474628747 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 518.35 8.05 3.72 2.7 12.41 5.1 1.62 -5.06 -5.29 -3.64 -0.01 -0.86 -2.11 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1101.67 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 30 48 44 19 52 14 43 33 24 29 50 28 47 23 32 46 25 12 49 15 45 13 41 51 26 35 21 3 39 9 27 38 16 31 36 37 5 20 42 2 34 40 10 6 22 11 17 18 4 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.56 10 -0.14 11 0.45 13 0.28 14 0.28 15 0.06 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.81 4 0.35 43 0.15 44 0.15 45 0.15 46 0.15 5 0.27 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 7 0.27 8 0.27 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 cation 6 1 3 7 8 13 14 rings 6 10 17 19 22 24 26 rings 6 9 16 18 21 23 25 rings 26 1 0 1 0 0 0 0 1 2