604690 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 36 37 38 39 40 41 42 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 2 9 10 3 4 8 5 18 19 6 20 21 7 22 23 7 24 25 26 27 11 12 13 28 29 14 30 31 15 32 16 33 34 35 36 37 38 39 17 40 17 41 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 36 37 38 39 40 41 42 1.2431 0.6653 1.2016 1.2517 0.8314 0.923 1.3635 -0.8686 2.7034 0.7585 -1.4881 -1.6235 3.3166 -0.7518 -2.8763 -3.0118 -3.6381 2.2903 0.834 0.9195 2.3425 1.2449 -0.2571 -0.1319 1.4456 1.0255 2.4597 3.1543 3.1158 1.0839 1.1462 -0.916 -1.2056 2.8585 3.2504 4.3849 -1.1698 -1.3422 -0.8864 -3.3641 -3.6045 -4.7185 1.1976 -0.1589 -0.9838 -0.8164 -2.466 -2.3089 -3.0886 -0.0099 1.1317 2.0392 0.6135 -0.5004 2.515 2.1946 0.7482 -0.3657 0.2586 -1.0059 -0.5826 -0.329 -0.8212 -3.0023 -2.5867 -2.5217 -2.7142 -4.1283 -3.1162 0.7389 0.5981 1.7271 3.0571 0.9964 -0.9147 3.0841 3.0996 2.4244 2.5413 1.6263 3.1582 1.2343 -0.7282 0.3678 -0.2077 -0.1083 -1.315 1.1762 -1.2225 1.2974 0.0634 -0.1276 -0.1949 0.8852 -1.2063 0.9333 -0.3312 0.8302 -1.2241 0.9154 -0.1634 -1.3914 -2.2674 2.099 1.2088 -2.0847 -1.2708 1.4706 2.1734 0.1405 0.0252 0.7179 -1.051 1.8834 0.7607 -2.0472 1.8397 -1.1479 0.5919 -0.5613 -0.1148 1.5408 1.3645 -2.0639 1.7503 -0.175 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00093A1200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 94.5718 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18408880767546811198 10863032 1 17458333165356129984 10922049 32 18263650717804162684 10948715 1 18263363749221577332 11578080 2 16954220085345515660 12138202 97 18051704531502337716 12326174 3 18411980230464068766 12423570 1 11574043123012344358 12730499 353 18409445921488537229 13464514 151 18262518061566065164 13681431 1 18196644090957834878 14817 1 13674825938310020326 15001771 113 17903640683248128907 15163728 17 17604451629506372292 15219456 202 18113333107194872053 15309172 13 18267025140090487025 15490181 7 17977648033440378320 15775835 57 18265329693165536325 16945 1 18341342093247811614 18186145 218 18340497775903261548 20361792 2 17911795778361487175 20600515 1 17613124426675144707 20645476 183 17970914598973991708 20645477 70 18410846634772397607 20711985 344 16969698893660971154 21524375 3 18194116545643203636 22802520 49 17969781878611428413 23227448 37 17467360353848246060 23388829 49 18056458596141783158 23419403 2 17619123577176267798 23557571 272 17022908943396811837 23559900 14 17323219430418198618 238 59 18121751037147612069 25 1 18271251628422716276 2748010 2 18194418894224367362 298252 57 17703232956683310628 3060560 45 18201711916228485325 34934 24 17620215138898303932 528886 8 17846223318425517852 568465 68 18047214091464936409 5845 1 16109789086023869978 589210 1 18124607374719477112 7364860 26 18337389335908132630 74978 22 18120094975093915969 81228 2 17188682048901154120 81539 233 18335135418686029341 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 344.87 4.41 3.1 1.37 2.42 0.94 -0.07 -1.95 -0.51 -2.93 0.23 0.18 0.34 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 718.269 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 194.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.81 10 0.27 11 -0.15 12 -0.15 15 -0.15 16 -0.15 17 -0.15 2 0.41 32 0.15 33 0.15 40 0.15 41 0.15 42 0.15 8 -0.14 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 cation 6 2 3 4 5 6 7 rings 6 8 11 12 15 16 17 rings 17 0 0 0 0 0 0 0 1 1