7434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 -1 2 -1 3 -1 7 1 8 1 9 1 1 2 3 4 5 6 7 8 9 10 10 11 11 12 12 13 14 15 7 8 9 7 8 9 10 11 12 13 14 13 15 14 15 16 17 18 1 1 1 2 2 2 1 1 1 2 1 1 2 2 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 2.0256 -3.5846 -0.6149 3.3747 -2.7599 1.5593 2.2203 -2.6086 0.3884 1.1002 -1.2928 0.1924 -0.1925 1.2927 -1.1003 -0.3425 2.3006 -1.9581 2.9697 0.2688 -3.5415 1.2379 2.3032 -3.2386 1.7301 1.0576 -2.7878 0.8575 0.5242 -1.3815 1.3815 -0.5241 -0.8573 2.4588 -0.9328 -1.5259 -0.0012 -0.0009 -0.0005 0.0002 0.0003 -0.0005 -0.0003 -0.0001 0 0.0006 0.0005 0.0004 0.0005 0.0005 0.0004 0.0003 0.0004 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D0A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 50.2996 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.995 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18410293588222217925 10967382 1 18410573946533681734 13380535 76 18410290345516524059 14648413 74 18192434056951518529 15490181 7 18338529632534990318 15490181 8 18338785801569667686 16945 1 18266740169221147077 17990270 104 18120933910960924299 19021347 4 18338516446948098152 193761 8 18410855498873187846 20510252 161 17982737668449423737 20645476 183 18042703856366301060 20645477 70 18262790754157178893 20711985 365 17905606962542356668 20871998 184 18047202031164944923 21524375 3 18260263079155083760 2334 1 18338517559344627714 23402539 116 17767397251198084295 23419403 2 16959350492447401018 23526114 1 18194402195175112876 23530152 11 18410857702338688151 23552423 10 18268427928386584197 23557571 272 17405729445698306044 241688 4 17185594615923737033 2748010 2 18336838575066486287 305870 269 18410291372014026092 3071541 12 18195531385101068908 3071541 158 17684936799507879804 3071541 250 17835816196071306638 3071541 37 18335426712037197285 3091708 16 9264747204868833536 352729 6 18266459999666438152 54173680 148 17833550476268562858 7364860 26 18267021644145071233 81228 2 17618222149049254218 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 258.53 3.94 3.94 0.56 1.43 3.06 0 -3.06 0 -1.43 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 549.947 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 145.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 18 1 -0.52 10 0.13 11 0.13 12 0.13 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 2 -0.52 3 -0.52 4 -0.52 5 -0.52 6 -0.52 7 0.91 8 0.91 9 0.91 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 10 11 12 13 14 15 rings 15 0 0 0 0 0 0 0 1 1