787252 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 35 8 8 8 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 2 3 4 4 5 5 5 6 6 6 7 7 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 20 20 20 11 8 9 19 20 8 9 10 7 8 11 9 12 13 14 15 16 21 17 22 18 23 16 24 25 19 26 19 27 28 29 30 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 2 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 3.8609 0.8719 0.3891 -5.4355 0.1209 2.3568 2.2131 1.024 0.7861 -1.3045 3.5983 3.3029 -2.123 -1.8803 4.7171 4.5707 -3.51 -3.2672 -4.0822 -6.209 3.1905 -1.7108 -1.2787 5.7226 5.4559 -4.0835 -3.7077 -6.0123 -7.2626 -6.0713 -2.7968 -2.1307 2.481 -0.4695 0.1212 -0.3341 1.0347 -0.9303 1.3387 -0.0297 -0.9342 1.8815 0.9841 -1.1923 -0.0981 1.298 0.836 -1.3403 -0.3261 0.6068 2.9556 1.889 -1.9897 -0.5102 1.9276 1.6594 -2.2449 0.7578 0.3242 1.5247 0.2721 0.2068 -0.2738 -0.1008 -0.0393 0.0408 -0.0707 0.0688 -0.1298 -0.0554 0.1151 -0.119 0.4476 -0.5731 0.0694 -0.0469 0.4331 -0.5876 -0.0847 0.4274 -0.2094 0.8836 -0.9983 0.1228 -0.081 0.845 -0.9981 1.4943 0.3336 -0.1541 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000C033400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.5761 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.613 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18121217568261829178 10616163 171 18270962469850078014 10967382 1 18409729578039563278 11471102 20 18408321103480832500 12107183 9 17837497345102519681 12236239 1 18131070446033008535 12788726 201 17489597718889796313 13167372 99 18271249305573377305 13167823 11 18342457049435721663 13533116 47 18341892974216693235 13785724 45 17694510243041198511 14341114 176 18409737257272446011 15196674 1 18410855421679372833 15442244 35 18340206272140484656 15536298 74 18343019991205182342 1813 80 17531251625622373828 200 152 18272649065405619561 20028762 73 18271519797786605118 20645477 70 18408321060378516494 21267235 1 18411708659729506374 21421861 104 18042679499353551562 221490 88 18191029095517890675 23402539 116 17774999107600395373 23402655 69 18342175608802678404 23557571 272 14692583099803001257 23559900 14 18201433748608863384 29717793 49 17917994953604084629 300161 21 18202278130240876585 3004659 81 18409450250414807310 335352 9 18411700988870280999 33824 294 18407758140821993898 34797466 226 16558756770782857504 34934 24 18341327898570750478 350125 39 18339361868316281232 3545911 37 18411139155634690989 4073 2 18041566944073835659 4214541 1 18412544293193983721 42630746 31 18411418410614599398 4340502 62 16443342100751774408 474 4 18188493587339141420 5104073 3 18413108381408574483 542803 24 17748828531493056077 59755656 215 18408608041729978870 7495541 125 13695876955990991397 77779 3 18411700993365668919 8272917 22 18411703179704794694 9709674 26 18409735083687068002 9981440 41 17330547060762105953 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 394.94 11.44 2.33 0.68 10.74 0.52 0 0.57 0.89 -2.65 -0.01 0.14 0.05 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 865.597 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 27 1 -0.11 10 0.12 11 0.11 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 4 -0.36 5 -0.24 6 0.09 7 0.09 8 0.54 9 0.54 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 5 6 7 8 9 rings 6 10 13 14 17 18 19 rings 6 6 7 11 12 15 16 rings 20 0 0 0 0 0 0 0 1 1