14377854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 13 13 13 8 9 11 13 11 12 24 12 7 8 18 9 11 14 10 15 16 17 12 19 20 21 22 23 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 11 9 14 2 1 8 1 6 10 15 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 -0.9666 3.2526 2.8539 -3.8882 -3.9824 0.2419 1.0394 -1.1121 0.806 -1.9909 2.4704 -3.3793 4.6554 0.7606 -1.5604 1.0675 1.3629 0.6329 -2.0905 -1.5474 5.1642 5.0355 4.851 -4.7937 -1.521 -0.4716 1.2682 0.0813 -0.1133 0.8609 -0.0642 0.2923 -1.4776 0.7883 0.342 0.2067 -0.1919 0.0442 0.5773 -2.2324 -1.6885 0.8674 1.8796 0.5346 -0.9084 -0.3109 0.8189 -0.2959 0.7141 -0.7695 0.6972 -1.5686 0.6973 0.6749 -0.1452 0.7629 0.3661 -0.3804 -0.0045 -0.3159 -0.7285 -1.2009 1.7213 -0.3814 1.2854 1.6186 -0.3412 -1.3518 -1.3787 0.2906 -1.0988 -1.5593 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00DB637E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.5257 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11543360 7 16916779738381500937 12138202 97 17821731649846435755 12251169 10 8574422145385150085 124424 183 18410018728254798202 13380535 76 18333453127394313858 13690532 89 18341335496637078270 13705890 14 16773791519711974998 14252887 29 9655579634191045460 14911166 2 18410860953797508862 14943859 89 17312825987312251922 14993402 34 17822014211407290924 16945 1 18408879637849106131 18186145 218 18411978070253761505 187816 3 18341617005387802544 19026448 5 16415482674715793969 19422 9 16845570941750891909 200 152 17203613687716488662 20201158 50 18272941509470536318 20279233 1 18343026610039929386 20281407 28 11743842473311334757 20645476 183 17240488043384236698 20645477 56 18041565861752522108 20645477 70 18272099283827690102 20711983 171 15502367911680343989 21119208 17 17418094295406800277 21293036 1 18410296904121476110 21501502 16 17900254213088474369 22485316 2 15267340699757118774 23402539 116 18131070402846147148 23402655 69 18272089340482352061 23557571 272 17385731266476955367 23559900 14 18411706521858886968 25 1 18335702710941187411 2748010 2 18121784090762137152 4175511 318 17385726910794782047 449060 50 12035457137810989148 6333449 129 18335985367208101275 633830 44 18413669110658252549 69090 78 18131347531447894686 81539 233 17168137901780404714 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 242.93 7.6 1.25 1.02 1.56 0.55 0.13 -1.4 2.37 -0.09 -0.15 -0.24 -0.15 0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 471.993 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 148.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 27 18 19 22 33 14 13 23 24 15 12 17 3 9 16 20 25 28 11 2 26 21 6 31 29 7 32 8 30 4 10 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.46 10 0.06 11 0.66 12 0.66 13 0.28 18 0.36 2 -0.43 24 0.5 3 -0.57 4 -0.65 5 -0.57 6 -0.9 7 0.33 8 0.5 9 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 4 5 12 anion 5 1 6 7 8 9 rings 13 2 2 0 0 0 0 0 1 1