63718571 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 8 7 7 7 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 2 2 2 3 3 4 5 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 11 6 8 11 14 17 19 6 7 22 23 20 21 8 9 10 12 24 13 25 14 13 26 27 15 16 28 18 29 18 30 19 2 1 1 1 2 1 3 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 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 -0.3628 -1.04 1.731 6.4052 -2.048 -0.728 -3.055 -2.4431 -4.4356 -3.2053 -0.1222 -5.2099 -4.5986 1.3001 2.1091 3.4463 3.0365 3.9268 5.2934 -0.2731 -0.0107 -2.1814 -2.0969 -4.9076 -2.766 -6.2939 -5.2158 1.7236 4.1016 3.3486 -2.212 0.0236 0.2037 0.8364 2.1991 1.4634 1.1173 -0.122 1.2434 -1.2662 -1.0137 0.0986 -1.147 -0.6435 -1.1563 -0.775 0.5517 0.095 0.5038 1.8124 1.6154 3.0323 2.5677 2.2063 -2.2429 0.1706 -2.03 -1.833 -1.1633 1.233 -0.2292 -0.0121 -1.0043 -0.0176 0.3865 0.1321 0.1698 -0.0295 0.1923 -0.2126 -0.1092 0.0046 -0.1955 -0.0429 0.9583 0.9739 -0.957 0.0014 -0.0091 -0.8018 0.9458 -0.3097 1.4161 0.3564 -0.3739 0.017 -0.3393 1.7135 1.7496 -1.7434 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03CC44AB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.2781 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.534 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18408040728237282719 10366900 7 17703779306830758451 10411042 1 17908983554526319687 10498660 4 18341333288433265301 10730089 173 18341895199457904872 11132069 177 18340770356097108351 12107183 9 17542215766696137520 12236239 1 18186799180017861434 12390115 104 17916599626404827857 12403814 3 17894630319314796845 12507557 5 17821450174890655117 12916748 109 18341619204796101958 13533116 47 17822563924561845250 13631057 29 17823420581532949571 13897977 58 18412825776676012161 14341114 328 18335137561964387467 14739800 52 18270099324080364184 15196674 1 18338516343874190218 17492 89 18263078812881801211 200 152 18113897169592191843 20510252 161 18201159858201278745 20715895 44 17611172768415566885 21065198 48 18261388893420731746 21267235 1 18340211881731958383 2297311 6 18060427914569640773 23402539 116 18343297097883700750 23557571 272 17989211446905726012 23559900 14 18129104415947370910 26918003 58 16588029017314506425 2916195 48 18131062766884970616 300161 21 18187358814161487261 34797466 226 17703519891112457444 34934 24 18339357453970498701 351380 180 18412826902105279604 3545911 37 18408324380540879286 4340502 62 16805326591112089315 474 4 17604154817506940580 474229 33 18412545422522423871 5104073 3 18336829680220937075 5486654 2 18412261752864839155 59755656 215 18341901753742036150 59755656 520 17676483978106393898 67856867 119 18188493600261369788 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 370.2 11.89 1.75 0.82 7.38 0.09 0.01 2.12 0.07 -1.19 0.13 0.45 -0.04 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 815.973 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 14 12 8 13 3 6 10 15 7 5 4 9 11 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.57 10 -0.15 11 0.54 12 -0.15 13 -0.15 14 0.4 15 -0.15 16 -0.15 17 0.16 18 0.07 19 0.48 2 -0.48 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 4 -0.56 5 0.14 6 0.3 7 -0.14 8 0.12 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 3 acceptor 1 4 acceptor 5 2 5 6 7 8 rings 6 3 14 15 16 17 18 rings 6 7 8 9 10 12 13 rings 19 0 0 0 0 0 0 0 1 1