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-1.6517 0.6242 0.1461 0.1707 -1.2911 -0.3922 0.0307 -0.4576 0.9883 0.243 -1.2895 -1.8663 -0.1465 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00209B6700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 153.8437 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 57.166 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18336262328928888957 10319688 140 18411985754325307167 11014199 57 17979634537519500832 11135926 11 18337662127167671061 11181472 205 18412262810666919373 11421498 54 18131075943734222737 11488393 25 18338246980890416858 11513181 2 18411695496367303775 11963148 33 18115860962032771771 1361 2 18263925612511680817 13692114 37 18123178262932209410 13757389 114 17472710594238756716 14028597 1 17774736319699375209 14705955 166 10229266173146317644 14790565 3 18192992857798103409 16728300 4 17606647311936400224 17909252 39 18339925900828178426 18681886 176 18190735530187786072 19311894 1 16611102582346377967 19319366 153 18201432644448703805 1979834 28 18341316843082364131 20028762 73 18337669835969562548 20101258 96 17762065332609439336 20771845 140 18269263724621748707 20775438 99 17469840478054091101 21133410 32 16230886706742730555 21197605 99 18044096976311616259 21344244 181 18196670685801812740 21344244 246 18339931420457635790 2260408 40 17916298338453713827 23559900 14 18265324007309357365 25019877 29 18190460665160183964 255183 451 18197777696194593527 38695281 34 18338797952111126587 4017518 198 18267876154502394612 4280585 95 17832415398222798490 4461854 278 17760385670349821619 46194498 28 18337104549796850283 5265222 85 18192440894619055988 59755656 215 18187365449711996833 613672 6 17833524831034831807 6669772 16 18341900748640073924 6673363 416 17909283386757951510 6700243 42 16908083417967389446 9658208 31 17909547603653628960 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 639.3 12.8 7.93 1.12 23.45 6.4 0.14 1.15 -0.34 -16.09 -3.29 -0.71 0.64 1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1418.545 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 346.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 6 15 16 10 7 17 14 4 5 18 12 2 8 9 13 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.19 10 0.03 11 0.35 12 0.51 13 -0.05 14 0.35 15 -0.15 16 -0.15 17 -0.14 18 0.08 19 0.08 2 -0.36 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.19 31 0.28 32 0.28 33 0.28 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.45 7 -0.45 8 0.1 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 acceptor 5 6 7 10 11 14 rings 6 17 21 22 25 26 27 rings 6 20 23 24 28 29 30 rings 6 5 8 9 10 11 13 rings 6 8 9 15 16 18 19 rings 33 0 0 0 0 0 0 0 1 1