7127 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 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 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 11 12 12 12 13 13 6 11 8 12 4 5 7 10 14 15 6 16 8 9 17 9 18 13 19 20 21 22 23 24 25 26 27 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 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 19 20 21 22 23 24 25 26 27 1.8416 2.8124 -1.2379 -2.6935 -0.3638 0.9978 -0.7507 1.485 0.6107 -3.474 2.0558 3.2284 -4.5117 -3.1041 -2.8333 -0.7375 -1.4225 0.9175 -3.1816 1.1159 2.4914 2.7554 2.7805 3.0486 4.3115 -5.0371 -4.8525 1.8535 -0.6959 -0.109 0.0969 0.9775 0.7847 -1.3883 -0.4946 -1.581 0.3846 2.551 -2.034 -0.3454 -0.777 0.9368 1.9773 -2.2422 -2.6014 1.255 2.9724 1.8851 3.3696 -2.4198 -2.6908 -2.0089 -0.0765 -1.2174 0.3584 -0.1755 0.5241 0.7752 0.5574 0.323 0.2563 0.055 0.0215 -0.4812 -0.867 -0.4417 -0.9055 1.2981 1.4684 0.765 0.2265 -0.1803 -1.0639 -1.2375 -1.6187 -0.6776 -1.3638 0.4162 -0.601 -1.8154 -0.3587 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001BD700000005 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.1809 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.301 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 5 18268711786664293975 11206711 2 18191031101256880037 11471102 20 18410009922843795679 11680986 33 18339929311280170194 11806522 49 18130499764880180058 12138202 78 18334858320270800948 12932764 1 17385443224337071683 13380535 21 18120955033230310443 13380535 76 18266454493734694720 13690532 89 18342736265296778663 14181834 199 18412269440893073284 14250199 8 18410013238959591853 14251717 144 18413384337035713415 14648413 74 18262245537522342722 14897335 6 18268987764087841312 14911166 2 18336831904966795646 14993402 34 18341055125029320798 15219456 202 18188496886227206075 15219459 52 18342460352233858782 15477762 27 18343579616500768167 15848700 24 18269551650724123214 16945 1 18337402555801678226 17041 50 18260828155190916357 17134986 127 18046352104387598916 18186145 218 18259978259047390569 193761 8 18195534924407497450 19422 9 18060418028261579831 20473742 2 18333446556019945918 20645477 70 18411978075028945647 20671657 53 18339644417050412951 20715346 28 17822864189951656769 21029758 11 18341894039716534304 21130352 189 18333733494163544588 21501502 16 18267306623715161059 221490 88 18338238275287203859 23402539 116 18126562319526445702 23402655 69 18341887477302048117 23532345 88 18412255160073995149 23552423 10 18338242690339121138 23557571 272 14333138420735521995 2748010 2 18193851550371852250 3060560 45 18337943507233614695 3071541 158 18334019367387200612 7364860 26 18343584075051211912 81228 2 17833848070700465504 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 255.8 6.08 2.21 0.88 5.43 0.77 0.05 -1.01 2.05 -2.67 0.43 0.34 0.13 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 520.005 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 149.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 5 7 19 14 10 13 15 21 17 12 18 6 22 9 16 1 20 8 3 4 11 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 19 1 -0.36 10 -0.29 11 0.28 12 0.28 13 -0.3 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.36 26 0.15 27 0.15 3 -0.14 4 0.28 5 -0.15 6 0.08 7 -0.15 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 6 3 5 6 7 8 9 rings 13 0 0 0 0 0 0 0 1 1