69580784 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 9 9 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 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 12 13 13 14 14 14 15 16 16 15 17 5 10 18 7 8 8 9 12 11 13 19 10 18 14 15 20 22 23 24 16 21 25 26 27 17 17 28 1 1 2 1 3 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 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 -4.0926 -5.3441 0.7794 5.5248 0.225 2.3385 -1.22 0.9526 2.9457 2.1289 -1.9746 3.1388 -1.8586 2.7123 -3.3678 -3.2518 -4.0064 4.3699 0.4583 -1.4951 -1.2892 3.8126 3.7244 2.5 3.3652 1.9232 3.2795 -3.7496 1.4838 -0.2973 1.0332 0.2977 -0.1504 -1.1555 -0.1889 -1.2638 0.0459 1.1007 0.6833 -2.3471 -1.098 2.4218 0.6467 -1.1347 -0.2623 0.185 -2.1914 1.3965 -1.7828 -2.6588 -2.1219 -3.2051 2.3161 3.1343 2.8535 -1.8413 1.3575 -0.2964 -0.4063 0.0651 -0.0606 0.3636 -0.1215 0.3278 0.0151 -0.3593 0.6631 0.7807 -0.9651 -0.7467 0.6039 -1.024 -0.2395 0.0427 0.6012 1.3293 -1.5892 -0.0244 1.6783 1.018 -1.6191 -1.0112 0.0843 -1.6815 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0425B7F000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.5133 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 18408892823303791752 10616163 171 18271524311760063239 11471102 20 18259983777911593422 11578080 2 17982977194660448049 12107183 9 17764873494076042763 12236239 1 18343581845715109391 12251169 10 18410855464428442966 12644460 14 18040992930411045946 12670546 56 18201712951120339945 13140716 1 18043811099119747976 13167823 11 18343300374870089135 13760787 5 18040154020392793662 13862211 1 18260542300202404930 14386348 63 16443064993366445547 15442244 35 18266740186237375608 15669948 3 17846494889655952847 16945 1 18187362147414831070 1813 80 18192718839169436102 18186145 218 18334289902860558390 19422 9 18413387631518469315 200 152 18411975880089348967 20233049 118 17561082505744763760 20279233 1 16443064989071588867 20612939 158 18188212104157767956 20645477 70 17968929799617408850 21033648 29 16878208848967561085 21065198 48 18342174423671448515 21267235 1 18341621437947253703 2255824 54 18334858320692689998 22854114 111 18335424598923979884 23402539 116 17418371389643722901 23402655 69 18409725136595019053 23557571 272 16487260966935543625 23559900 14 16845018909788810694 26918003 58 17967252013945658361 2748010 2 17826806033985216550 34797466 226 16558476408724928864 3545911 37 18410009953030041911 474 4 18189617314182631292 5104073 3 18337390564242224489 633830 44 18337965587886901708 7495541 125 15502665931240409060 77492 1 18343300375101944327 8272917 22 18408323259164414894 84936 182 18127129908065918704 9971528 1 18412263935378112724 9981440 41 17260739067825785592 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 345.92 9.84 1.87 0.94 1.95 0.07 -0.03 0.59 -0.48 -1.59 -0.03 0.65 0.03 -1.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 754.313 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 190.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 3 6 5 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.19 10 0.17 11 -0.15 12 0.14 13 -0.15 14 0.14 15 0.19 16 -0.15 17 0.19 18 0.48 19 0.15 2 -0.19 20 0.15 21 0.15 28 0.15 3 -0.62 4 -0.56 5 0.31 6 -0.14 8 -0.15 9 0.07 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 acceptor 1 4 acceptor 6 3 5 6 8 9 10 rings 6 7 11 13 15 16 17 rings 18 0 0 0 0 0 0 0 1 1