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-1.4212 -2.8049 -1.9301 -1.3268 -0.4659 -0.0279 -0.3779 1.0436 0.3338 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00209B4B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 142.6536 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.09 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18264205799974343597 10906281 52 17895490188641688361 11014199 57 17836083368886004056 11135926 11 18410002261297256333 11181472 205 18340769231686972297 11421498 54 18059861640644186889 11488393 25 18338246946514932162 11513181 2 18341046338106794111 11719270 70 18410287034402830545 11963148 33 18260540165245638779 12788726 201 17616520097040134946 1361 2 18336265751015218264 13692114 37 18195796591010883059 13757389 114 17833842946429941526 14028597 1 17703519817533336289 14040221 310 17121139570237875988 14705955 166 9797475858048394740 14790565 3 18265614462498603745 14863182 85 18334861618815811567 16728300 4 17534875556593409266 17909252 39 18196656194244604138 18681886 176 18263357143741906640 19311894 1 17116910873680851487 19319366 153 18201430410991752933 1979834 28 18341598288026101587 20028762 73 18410854395108245244 20771845 140 18342728650451398427 21133410 32 16378389451536713051 21197605 99 18189057654443197659 21344244 181 18270417091097728212 21344244 246 18269000800063268734 21521721 280 18267309909687305673 2260408 40 17700968843119702139 23559900 14 18120644739587734157 23929065 36 17261013941701525824 25019877 29 18336265764069147012 255183 313 17978803633088134936 255183 451 18054508002490529631 38695281 34 18339360867652204867 4017518 198 18341623659299979542 4280585 95 17615678540826754042 4461854 278 17977965788766351443 46194498 28 18265612070418104235 5265222 85 18264499558203931004 59755656 215 18259988158287650995 6669772 16 18341900722901957678 6700243 42 16692189881694959822 9658208 31 18054506082914649832 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 624.59 12.67 7.09 1.12 20.88 8.71 0.03 -5.89 0.4 -11.44 -3.14 -0.63 0.88 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1388.526 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 11 2 8 6 5 3 7 9 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.19 10 0.35 11 0.51 12 -0.05 13 0.35 14 -0.15 15 -0.15 16 -0.14 17 0.08 18 0.08 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.36 30 0.19 31 0.28 32 0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.45 6 -0.45 7 0.1 8 0.09 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 5 5 6 9 10 13 rings 6 16 20 21 22 23 24 rings 6 19 25 26 27 28 30 rings 6 4 7 8 9 10 12 rings 6 7 8 14 15 17 18 rings 32 0 0 0 0 0 0 0 1 1