54368357 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 16 8 8 8 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 2 5 5 5 6 6 7 8 8 9 9 9 10 11 12 12 13 13 14 15 15 15 16 16 16 2 3 4 7 28 6 8 10 7 12 11 13 15 10 11 16 17 18 14 19 14 20 21 22 23 24 25 26 27 1 2 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 2 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 28 -2.6205 -2.7633 -3.6541 -2.5027 1.363 0.1567 -1.069 2.5887 0.081 1.3077 -1.105 0.212 2.6247 1.4387 3.9014 0.0408 2.2154 -2.0437 -0.6619 3.5693 1.4682 4.0151 3.9826 4.7495 0.0449 -0.8567 0.9025 -3.5368 0.6076 1.2905 -0.4067 1.6663 -0.2719 0.4679 -0.2173 0.4132 -2.3396 -1.6753 -1.6119 1.8712 1.8078 2.5355 -0.3068 -3.8306 -2.274 -2.1584 2.5098 2.3452 3.6213 -0.9356 -0.9239 0.387 -4.2134 -4.1989 -4.2463 1.8914 0.0778 -1.3975 0.1855 1.0634 -0.0014 0.0256 0.0429 -0.0186 0.0072 -0.0103 0.0337 0.0345 -0.0094 0.0172 -0.0472 -0.0033 -0.0286 0.0459 0.0048 -0.0251 0.013 0.8421 -0.9482 -0.0581 1.0221 -0.512 -0.5365 -1.5105 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033D986500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.8194 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.529 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18409728439351023119 10411042 1 17185878290557426619 10693767 8 17986659377444724983 10967382 1 18410857663752456706 12553582 1 17474957519465663903 12730499 353 18261945259833152557 13140716 1 18411138047765237616 13380535 76 18341332304943607958 14178342 30 18269267972339253041 14790565 3 18267325148495184260 15309172 13 18410582790135173001 15442244 35 18266739263294284066 16945 1 18122063100432900854 18186145 218 18413673504240971900 18219364 16 18335709316774994505 193761 8 17978512262765249378 19591789 44 18410017623931595662 20028762 73 18129663127132808535 20510252 161 18126571360110421899 20645476 183 17968958494778814206 21501502 16 18049722124827329260 21524375 3 18334015011989967810 2334 1 18266458887533698060 23402539 116 18272642463460617742 23419403 2 15806857685474127936 23463225 33 18335701607424521826 23493267 7 17386289779212552440 23559900 14 18342748442763264356 238 59 17901063557047376541 25 1 18263074427545384461 2748010 2 18410017653990715254 3060560 45 18410564063798181351 350125 39 18337398256760895817 352729 6 18268152139509113274 43471831 8 18265897960494464874 528886 8 18411415103236392216 54173680 148 18122628524620073442 589210 1 17905891727347984468 63268167 104 18339077073577634281 69090 78 18339076124268451563 7364860 26 18124316004079977175 74978 22 18266743665519802300 81228 2 17687740958007038035 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 315.51 4.8 3.41 0.75 0.03 2.61 -0.07 -1.86 -0.09 0.04 0.04 0.36 -0.23 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 673.776 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.2 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.49 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.14 16 0.14 17 0.15 18 0.15 19 0.15 2 -0.68 20 0.15 21 0.15 28 0.5 3 -0.65 4 -0.65 7 -0.01 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 7 9 10 11 rings 6 5 6 8 12 13 14 rings 16 0 0 0 0 0 0 0 1 1