2712 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 17 8 7 7 7 6 6 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 21 16 3 31 6 8 9 11 11 21 7 10 9 12 11 22 23 13 14 15 16 24 17 25 18 26 19 27 17 28 20 29 20 30 32 33 34 35 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 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 28 29 30 31 32 33 34 35 -0.1822 -0.8798 0.0631 2.7934 2.7952 -0.3358 0.4297 1.3804 1.9452 -1.8018 2.3604 -0.1429 2.5594 -2.6532 -2.2908 0.5417 1.8856 -4.0243 -3.662 -4.5287 3.7472 1.468 1.6 -1.1623 3.588 -2.2728 -1.626 2.3676 -4.6991 -4.0549 -1.0956 -5.5962 3.3005 4.0607 4.6538 -4.5411 2.8392 1.8251 0.4139 2.3484 0.5421 -0.5779 2.2514 -0.5683 0.4361 1.6787 -1.8851 -1.9097 0.1196 0.6557 -3.0296 -3.0419 0.0203 0.5564 0.2387 1.6281 3.3441 1.9049 -1.9343 -1.9371 -0.0521 0.9046 -3.9966 -0.227 0.7265 2.7542 0.1614 0.7395 2.2844 1.3549 -0.5106 0.8228 0.6506 0.3305 -0.9232 0.2764 0.1376 1.0556 0.3656 0.0236 0.0911 -0.2223 0.6311 1.072 -1.2558 -0.0962 0.4094 0.8357 -1.4919 -0.4461 -1.7559 1.043 2.0713 -0.5914 0.9757 2.0756 -2.0787 0.5957 1.6499 -2.4901 1.7677 -0.6301 -2.2156 -2.5746 -1.2044 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000A9800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 79.1326 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.455 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18196945589309534257 10165383 225 18263375848176469157 10967382 1 18412539903352233618 1100329 8 18339915000575909354 11582403 64 16597245167039629381 12553582 1 17981048505426156283 12730499 353 18336828684553362609 13140716 1 18339632442913999466 13149001 5 17912098444712331692 13583140 156 16734083726579634074 13681431 1 18120653526600211462 13836976 161 18335976523659273414 14790565 3 18340221776751968768 15309172 13 18338519763027133481 16945 1 18339358565549467986 17134986 127 18189338034102871404 17138139 8 17554855005393615423 18186145 218 18200876300276601697 19591789 44 18266746976528423306 20645477 70 18335128757782616119 22112679 90 17417804003258012769 2255824 54 18338798909841568606 23114952 82 18042401344302313893 2334 1 18267578194434035634 23388829 49 18127399056121810658 23419403 2 17320475263968814258 23558518 356 18117848689681123009 23559900 14 18191576472093664627 238 59 18118651466555582591 2748010 2 18267306628115350762 3060560 45 18260553363589870796 3729539 64 18119278124186634974 394222 165 18040713697233450552 458136 41 18337123323035240187 46194498 28 17970330543724968669 58779409 8 18193846074446799070 59682541 52 17979598349164237293 633830 44 17987809625774173745 77492 1 17489298686128970329 81228 2 17255961702354917890 8272917 22 18339927013635943533 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 413.23 6.28 4.23 1.24 4.93 4.55 -0.35 -2.58 -1.47 -3.26 -0.26 0.1 -0.57 -0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 890.39 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 226.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.14 10 0.03 11 0.6 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.38 20 -0.15 21 0.25 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.49 30 0.15 31 0.4 32 0.15 4 -0.66 5 -0.7 6 0.07 7 0.01 8 0.43 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 2 anion 1 4 acceptor 3 4 5 11 cation 6 10 14 15 18 19 20 rings 6 7 9 12 13 16 17 rings 7 3 4 6 7 8 9 11 rings 21 0 0 0 0 0 0 0 1 1