36483 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 8 8 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 14 14 12 14 13 14 4 24 25 5 6 15 7 16 17 8 18 19 9 20 21 9 10 11 12 22 13 23 13 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 4 3 5 6 15 3 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 2.9921 3.0621 -3.365 -3.1833 -3.073 -1.9357 -1.8496 -0.6309 -0.588 0.5627 0.6453 1.7531 1.7931 3.8171 -4.0623 -3.9788 -3.0046 -1.9946 -1.9257 -2.0375 -1.7028 0.5515 0.6964 -3.4924 -4.2184 4.5256 4.3809 1.2577 -1.1383 0.5259 0.5538 -0.8636 1.3656 -1.6088 0.632 -0.7809 1.3744 -1.4337 0.6964 -0.6694 0.089 1.0451 -1.4415 -0.8013 1.6267 2.3113 -1.9314 -2.5138 2.454 -2.512 1.4752 0.0177 0.0257 0.1994 0.0178 -0.2233 -1.3819 0.0711 0.6378 0.4442 0.1018 0.2346 0.1137 0.2195 -0.0557 0.0601 -0.0752 -0.1646 0.5052 0.4169 1.7323 1.5093 -0.1132 -0.9298 0.704 0.3302 -0.1684 -1.73 -1.61 0.6693 -1.0981 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00008E8300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.6993 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.695 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410291432180550032 10967382 1 18411985749613075714 11132069 177 18412539929396103608 11471102 20 18411979148221844557 11543360 7 15482668035013107544 12032990 46 18412273826028412282 12138202 97 18186792587359236607 124424 183 18187640280369129690 12491281 212 18341346491173036313 12932764 1 17530963562023353809 13296908 3 18408890645766078010 13380535 76 18411981342945228258 13571099 22 18412825772159362390 13897977 150 18412261778476400433 14144814 61 18412267215989133536 14325111 11 18411141337520366376 14790565 3 15524070476565106995 14911166 2 18411135809844579133 15196674 1 18411422816733885643 15219456 202 18409731780756360531 15442244 35 18195812856093944890 15775835 57 17967813816921330299 16945 1 18413110537012463019 17844478 74 18114192968511649259 18186145 218 18334299734109251054 193761 8 17546732551635755178 200 152 17989199357042149935 20201158 50 18412826863044333591 20645477 70 18341892944157398415 21267235 1 18339655493824122066 2334 1 18267305524182077010 23402539 116 18131063805707834828 23402655 69 18270106930192943317 23463225 33 18409169892013334682 23559900 14 18413390926396487438 25 1 18118674423451444757 2748010 2 18267868461208385370 3312278 4 18410579504221460459 353137 74 18337952294678316113 5104073 3 18410858767284648771 528886 8 18411978061558221562 53812653 166 18272649095190998112 57812782 119 18411980252039034568 63268167 104 18412267237395417793 6333449 129 18411139151582407787 69090 78 18343299279938219735 7364860 26 18268712701819557114 8809292 202 18261682570257618811 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 271.39 5.96 1.63 0.77 1.28 0.13 0.13 -0.28 0.64 -0.15 -0.1 -0.51 -0.06 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 596.213 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 146.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.36 10 -0.15 11 -0.15 12 0.08 13 0.08 14 0.56 2 -0.36 22 0.15 23 0.15 24 0.36 25 0.36 3 -0.99 4 0.27 6 0.14 7 0.14 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 5 1 2 12 13 14 rings 6 4 5 6 7 8 9 rings 6 8 9 10 11 12 13 rings 14 1 0 1 0 0 0 0 1 1