11798 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 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 11 11 12 12 13 13 14 14 15 16 17 18 9 10 15 25 26 16 27 28 7 9 11 8 9 12 10 13 10 14 15 19 16 20 17 21 18 22 17 18 23 24 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 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 -0.0007 0.0001 -4.9161 4.9161 -1.273 1.2732 -1.273 1.2731 0 0.0001 -2.4865 2.4865 -2.4865 2.4866 -3.6935 3.6935 -3.6936 3.6936 -2.5002 2.5001 -2.5133 2.5134 -4.6287 4.6288 -4.9181 -5.7916 5.7916 4.918 -2.5166 2.828 -1.2451 -1.2454 -0.5425 -0.5426 0.8539 0.8539 -1.2917 1.6031 -1.2408 -1.2408 1.5521 1.552 -0.5411 -0.5412 0.8524 0.8523 -2.3283 -2.3284 2.6385 2.6385 1.4068 1.4067 -2.2564 -0.7388 -0.7393 -2.2567 0.0012 -0.0002 -0.0015 -0.0018 0.0006 0.0004 0.0002 0.0006 0.0011 0.0008 0.0005 -0.0002 -0.0003 0.0003 -0.0003 -0.0005 -0.0008 -0.0001 0.0007 -0.0005 -0.0005 0.0004 -0.0015 -0.0005 0.0001 -0.0007 -0.0013 -0.0013 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002E1600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 73.6419 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18410847737993494811 10608611 8 18410570686616983552 10967382 1 18338797917635129158 11132069 177 18411975849697608264 11471102 20 18410007771059814772 11680986 33 18120095236754637937 11806522 49 18338515347948231775 12032990 46 18410858762958057889 12403259 226 18410567388082269120 12715332 25 18059853995217271071 13140716 1 18411419466649137889 13221675 6 18410572889934849130 13288520 33 18340208492770575470 13690532 89 18410011052377905515 13862211 1 18410569587105550659 14115302 16 17749679587483557902 15196674 1 18410573989446619813 15442244 35 18411419518378493224 15536298 74 18342738537629520128 15848702 151 17774731852616940638 16945 1 18050568447721672769 17802600 8 18410570690911541600 17804303 29 18413110549955588428 18186145 218 17967808345074907982 193761 8 17762056532200285504 19591789 44 18410573985151957827 200 152 18130781279176059341 20028762 73 18130222787167739487 20510252 161 18272369758833947664 21029758 11 18341608244024063129 21267235 1 18410582781244843622 221490 88 18191311678564450211 2334 1 18410855494488075556 23402539 116 18343293756351762518 23463225 33 18408886230639878924 23559900 14 18342173350515056808 2748010 2 18410571790428658620 2871803 45 18334569153402944639 335352 9 18266458694007118493 43471831 8 18263077721690783714 465052 167 18268156525330151063 474 4 17096657693761514084 5104073 3 18411700980280366393 537710 114 18337678606292839596 69090 78 18343298201548078559 7364860 26 18197216060269289800 8809292 202 18260834812321880859 9709674 26 18411706478002469958 9981440 41 17326051153853659504 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 348.73 7.82 2.3 0.6 0 0.43 0 -2.11 0 0 0 0 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 789.099 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 181.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 10 0.4 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.1 16 0.1 17 -0.15 18 -0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.4 27 0.4 28 0.4 3 -0.9 4 -0.9 5 0.09 6 0.09 7 0.09 8 0.09 9 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 5 6 7 8 9 10 rings 6 5 7 11 13 15 17 rings 6 6 8 12 14 16 18 rings 18 0 0 0 0 0 0 0 1 14