5311346 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 28 29 30 31 32 33 34 35 36 37 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 17 17 17 18 6 11 8 12 16 37 5 7 10 6 8 19 9 20 11 21 22 23 24 12 14 13 25 26 27 28 15 17 29 30 16 31 18 32 18 33 34 35 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 5 4 6 8 19 1 1 6 1 5 9 20 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 28 29 30 31 32 33 34 35 36 37 0.0976 -0.6026 -4.9354 2.3289 0.994 -0.0678 2.4926 0.6634 -1.4489 3.4168 1.3708 -1.6299 4.7629 -2.5755 -2.9081 -3.8517 5.9101 -4.0172 0.9056 0.0379 3.415 2.4951 0.657 1.3913 3.4044 3.3198 1.4525 1.419 4.7816 4.9822 -2.4551 -3.0469 5.9446 5.8072 6.8661 -5.0078 -4.638 -1.9508 2.1566 -1.2622 -0.2344 0.2912 -0.6841 -1.5799 1.6696 -0.1292 0.6315 -2.5092 1.2491 0.0801 -0.9645 1.772 -0.4385 0.9745 0.9283 0.343 -0.8185 -2.0681 -1.5224 1.663 2.4216 0.7453 1.6315 -3.4727 -2.7043 -0.0164 -0.9031 -2.032 2.8386 1.0568 1.9811 0.5636 1.3433 -2.1746 -0.236 -0.0212 -0.0231 0.2205 -0.1327 0.4068 -0.363 0.448 0.1677 -0.2367 0.0909 -0.0133 0.2262 0.1784 -0.2296 -0.0278 -0.2182 -0.2369 -1.2291 1.4937 -0.0404 -1.4593 1.5455 0.1326 -1.3283 0.1976 -0.4226 1.1692 1.3184 -0.198 0.3485 -0.3864 -1.3093 0.1996 0.1218 -0.4005 0.1356 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00510B7200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.0812 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.65 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17545884193049434274 10608611 8 18265049133180448485 10967382 1 18411136961117477251 11132069 177 18408603630265731160 11578080 2 17024856061876854702 11806522 49 18410855481993466439 12236239 1 17821725044692824616 12403259 415 18272644680065143448 12839892 36 18265595633715477946 13140716 1 18123195872604078003 13214271 11 18410853265705841871 13380535 76 18335423456684199338 13862211 1 18411412951315715706 14787075 74 18341330088851051576 14790565 3 18339650035142618224 15196674 1 18410856512469151766 15536298 74 18270120102472504966 16945 1 18335434464669249283 19591789 44 18267584804383000594 200 152 18131349713117097185 20510252 161 18271246023484958217 20645477 70 18200592467220284839 21267235 1 18410864290681331051 21501502 16 18195245520857406659 221490 88 18266748982352165846 2334 1 17690562313686929803 23366157 5 17898297100209563058 23402539 116 18412820313646306526 23402655 69 18341888537889931877 23557571 272 18272941517859803116 23559900 14 17980190890698853066 2748010 2 18339360739050923943 2871803 45 18409728430697914871 296302 2 18409450254319183041 3312278 4 18341050722856504561 34934 24 18338511946286615029 474229 33 18410855482125393646 5104073 3 18337674100803347739 57003041 33 18335698355733436694 58051976 378 18411700959095829036 7364860 26 18197215837458322630 9709674 26 18336835203480735810 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 347.84 9.55 2.22 0.65 5.91 0.47 -0.01 -1.51 0.68 -0.15 0.04 0.06 -0.01 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 739.632 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 194 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.56 10 0.27 11 0.28 12 0.08 14 -0.15 15 -0.15 16 0.08 18 -0.15 2 -0.36 3 -0.53 31 0.15 32 0.15 36 0.15 37 0.45 4 -0.81 5 0.27 6 0.42 7 0.27 8 0.28 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 donor 1 4 cation 6 1 4 5 6 7 11 rings 6 2 5 6 8 9 12 rings 6 9 12 14 15 16 18 rings 18 2 2 0 0 0 0 0 1 3