178134 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 8 8 7 7 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 9 9 10 11 11 11 12 12 12 13 14 15 15 15 13 14 5 6 7 9 14 27 9 16 17 8 11 10 12 10 13 18 19 20 21 22 23 24 25 26 28 15 29 30 31 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 29 30 31 4.8432 -3.5789 0.5742 -3.1251 -0.8571 1.2851 1.3895 2.5931 -1.7125 2.659 0.6578 0.8998 3.6675 -3.9369 -5.3587 -1.0423 -1.1229 -1.4581 -1.536 3.5357 -0.2714 1.304 0.4318 1.6981 0.0775 0.5589 -3.5265 3.4129 -6.0017 -5.4125 -5.7151 -1.0091 -1.6583 0.4637 0.6107 0.5515 -0.6983 1.5326 -0.3671 0.4991 1.0442 -2.0216 2.9268 -1.3067 -0.4834 -0.0841 1.4776 -0.259 1.324 -0.4323 1.6421 -2.1218 -2.8432 -2.1739 3.6192 3.0656 3.2181 1.5433 -2.3709 -0.9684 0.3736 0.6275 -0.415 -0.1235 0.3244 -0.3782 0.5993 0.2618 0.0959 -0.0153 -0.6618 -0.1205 0.4701 0.1016 -0.1645 -0.1329 0.1587 1.1551 1.2874 -1.3359 -1.2108 -0.3306 -0.0989 0.1503 1.5307 -0.1867 -0.6065 1.1002 -0.3433 -0.038 0.1348 1.1502 -0.5915 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002B7D600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 13.584 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18410289237752656253 11680986 33 18266744769426410152 11806522 49 18412263922107984888 12032990 46 18412263904817300438 12715332 25 18131630101515094190 13690532 89 18410012096624963010 13862211 1 18337106770595674666 14251717 144 18409165536747626473 14252887 29 17917714561249373654 14350574 20 18260271858352910931 14911166 2 18334300855412421206 15196674 1 18338797926742405191 15477762 27 18411980290730773940 18186145 218 18113889498949386767 19422 9 18130224977689652359 200 152 18272932713435354659 20645477 70 18412539938286868095 20708731 107 18335140946388502212 20871998 22 18058173830102204342 21267235 1 18411990134817006287 221490 88 18263932205370688011 23402539 116 18340485556858038614 23402655 69 18261390014449569293 2748010 2 18266191698187971698 2871803 45 18188759665470266071 5104073 3 18339642343135026243 7364860 26 18270396221435320784 77779 3 18410856603301703469 8809292 202 18259989305434686147 9709674 26 18191586565525701843 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 286.99 8.73 2.19 0.7 7.88 0.96 -0.01 -3.48 0.98 -1.26 -0.14 0.03 0 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 581.713 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 170.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 26 21 12 28 10 27 11 29 7 2 13 22 25 20 18 30 14 9 4 16 3 15 5 24 19 23 17 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.57 10 -0.15 11 0.18 12 0.18 13 0.6 14 0.57 15 0.06 2 -0.57 20 0.15 27 0.37 28 0.06 3 0.05 4 -0.73 5 0.26 6 -0.33 7 -0.33 8 -0.09 9 0.3 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 5 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 5 3 6 7 8 10 rings 15 0 0 0 0 0 0 0 1 2