327086 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 8 8 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 11 11 13 13 14 14 14 15 15 15 16 16 17 17 18 10 12 5 7 23 6 14 15 6 19 20 21 22 10 11 9 10 13 12 16 12 24 17 25 26 27 28 29 30 31 18 32 18 33 34 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -0.544 -1.5976 1.5777 5.1776 2.7313 3.9919 0.3053 -2.1865 -2.4714 -0.7895 0.0054 -1.3789 -3.2341 5.2179 6.3923 -3.7997 -4.5576 -4.8399 2.7168 2.6943 3.9597 4.0148 1.6889 0.7709 -3.0412 5.0642 6.1912 4.4918 6.5103 6.3786 7.2798 -4.0437 -5.3691 -5.871 2.3692 -2.864 0.6538 -0.1817 -0.1914 0.6636 0.1581 0.6885 -0.6761 1.1684 -1.1455 -1.66 1.6151 -1.0988 0.635 -1.1172 1.1731 -0.1903 -0.8567 -0.8026 1.3221 1.3164 1.6614 -1.9131 2.6837 -0.5873 -1.6029 -1.911 1.2423 1.3055 0.0018 -2.1752 1.8932 -0.5316 0.0742 -0.1522 -0.0588 -0.2269 -0.1476 -0.1647 -0.0518 0.0323 -0.025 0.022 -0.106 -0.0982 0.1004 0.9138 -0.2642 -0.0135 0.1114 0.0549 0.7209 -1.0584 -1.0427 0.7191 -0.0121 -0.1602 0.1458 1.8711 0.9627 0.8116 0.6407 -1.1308 -0.3742 -0.0571 0.1644 0.0638 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004FDAE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.1235 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.542 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17979355592869994527 10968037 39 18335142016125028452 11315181 36 18409733980328508664 11578080 2 13397260507104267361 12107183 9 17614274469231364080 12119455 92 17131832062232768268 12236239 1 17894911823939332472 12390115 104 18058182626085080385 13140716 1 18124042492647671979 13167823 11 18260546710869878954 13288520 33 18413110562935383988 13533116 47 17560803165873668934 13551218 46 18335699378279077146 13862211 1 18411696612741938503 14251731 8 18413108359833445412 15042514 8 18265900340339207675 15196674 1 18339081492866983670 15375358 24 18059861657760381758 16945 1 18339361980844988151 17804303 29 18342457079489904321 1813 80 16950569840017517950 19489759 90 17632578236392575720 200 152 18333730221525046080 20510252 161 18200878361749939497 20645477 56 18412826884513706980 20645477 70 16629975322170010718 21267235 1 18337961181139776595 2297311 6 18272662238086387748 23175994 123 16988847193664425520 23402539 116 18271801328681188893 23557571 272 18060149708685736172 23559900 14 18271522096131457520 2748010 2 17763745790863203399 300161 21 18408599275986343132 3004659 81 18335424526901247718 335352 9 18411418440953515093 3545911 37 18411983555644286836 4073 2 18041847333156952434 4214541 1 18410856572962664812 5104073 3 18411138073651222808 542803 24 17603870009688271300 559249 180 18261949653178559570 573450 72 18336256899535942826 59755656 215 18271252625730835854 67856867 119 18190181377070899668 9709674 26 18343027679244596062 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 348.73 12.3 2.01 0.66 17.8 0.5 -0.05 -0.99 -0.5 -1.5 -0.01 0.27 0.05 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 739.584 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 195.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 3 11 19 26 25 21 24 22 8 9 17 13 4 18 27 28 23 12 20 5 14 7 16 2 10 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 0.47 11 -0.14 12 0.47 13 -0.15 14 0.27 15 0.27 16 -0.15 17 -0.15 18 -0.15 2 -0.57 23 0.4 24 0.15 25 0.15 3 -0.87 32 0.15 33 0.15 34 0.15 4 -0.81 5 0.37 6 0.27 7 0.11 8 0.09 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 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 1 4 cation 6 7 8 9 10 11 12 rings 6 8 9 13 16 17 18 rings 18 0 0 0 0 0 0 0 1 3