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58 59 60 61 -0.7299 -0.4988 4.0984 2.5765 -2.8973 -5.1746 -1.0812 -1.4875 2.4813 4.2605 3.9134 1.699 -0.2632 0.5485 3.7647 0.3412 3.6324 5.7931 1.9522 -1.5314 0.2637 2.2896 -0.3976 1.5433 0.1979 -2.7889 -1.4252 -0.8567 -3.9402 -2.5765 -3.8341 -3.5735 -6.2991 4.3733 4.4038 0.4678 0.5142 4.2211 2.6772 2.5455 4.0093 3.8921 6.2891 6.1033 6.1733 1.147 -0.018 3.3177 -1.4446 2.0236 3.7655 -0.4522 -2.4927 -4.6833 -1.8078 -3.0447 -3.5928 -4.5932 -6.3435 -6.3297 -7.1967 2.9837 -1.304 1.3354 -2.3138 -0.7998 0.4941 -5.4101 -3.5815 -0.5349 0.8087 -0.2662 0.3487 0.1049 -2.0925 0.3685 0.626 2.1627 0.9794 -1.6574 0.7992 -3.5343 0.9605 1.4288 1.7737 1.9955 0.3114 1.9361 -4.1334 0.9603 2.5851 2.0972 -0.6489 1.2168 -0.0413 -1.2032 0.279 -2.0394 -0.5831 0.2556 2.1684 2.9598 2.4541 0.0448 1.7514 1.2711 -4.1621 -3.5793 0.7852 1.6465 2.2114 1.001 2.3295 3.4707 2.6526 -5.8315 -1.2477 0.39 -1.0347 1.1908 2.2379 0.7077 -3.9313 0.4125 3.2284 1.1642 -0.2172 0.6732 -0.1086 -1.4016 -0.3341 0.8438 -0.2119 -1.1557 0.4451 -0.1196 2.2394 -0.855 0.4613 0.8686 0.3271 0.9214 0.2932 -2.2772 -1.7441 -3.1286 -2.8704 0.566 1.7227 -0.5127 1.0119 2.1685 1.813 -1.4632 1.1711 -1.1764 0.0874 1.2468 -1.2158 2.5326 2.2604 0.578 1.1141 -0.5611 1.1539 1.5813 -0.1171 0.127 1.3519 -2.5726 -1.5551 -4 4.0786 2.0051 2.7917 2.1957 -0.6154 -2.2103 -1.8102 -1.3765 2.2652 0.776 0.8047 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043BB5C300000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 131.4302 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.066 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17773852307939676345 10165383 225 18410299095367290976 11513181 2 18060703866213959911 11578080 2 18120644734771118601 11582403 64 17274818021965884492 12107698 1 17274825697352134480 12293681 25 16891160786942753487 12422481 6 17896593986414710445 12633257 1 18337377340803297944 12788726 201 17688332482325430823 13009979 54 17903076969118024622 13140716 1 17823708649294365332 13583140 156 17699278863699012385 13965767 371 18190747414345566768 14840074 17 17967537895643548612 14863182 85 18267326264958983531 15775530 1 17321825253598990622 17349148 13 18113344119512358689 17980427 26 17843398480207358332 18365409 1 18270401715300074439 18681886 176 18118153408968013916 19319366 153 18271523101227852439 1979834 28 18189912941371533153 20739085 24 18044390339145878575 21033648 29 18339912741207093752 21315764 371 18201170870776974649 2132832 1 17758390060586012414 21756936 100 17631995547497676984 22149856 69 18052011111385833969 23559900 14 16555951710614841245 25222932 49 17632004296398656813 27425 322 17775286054191413109 3380486 145 17387951300449328060 3493558 16 17836636796881644920 392239 28 18200881776401674283 4340502 62 18272373070300822289 469060 322 17896020174282918686 5951187 136 16337530345597519001 59755656 520 18343297064083059746 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 634.93 9.07 4.45 3.16 2.71 7.06 -1.45 -4.63 7.23 1.25 -2.39 -0.73 -3.62 -1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1342.804 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 356.1 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 2 40 42 51 36 19 44 20 11 47 32 37 46 34 41 26 48 29 24 25 28 45 33 49 38 50 17 39 31 43 30 23 7 35 27 6 13 12 16 14 21 22 18 9 5 8 4 15 10 3 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.18 11 0.3 12 0.12 13 0.57 14 0.34 15 0.28 16 -0.14 19 0.57 2 -0.56 20 -0.14 21 0.06 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 0.08 27 -0.15 28 0.66 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.28 33 0.28 4 -0.57 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.5 6 -0.36 7 -0.65 8 -0.57 9 -0.48 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 10 17 18 hydrophobe 3 7 8 28 anion 6 12 16 22 23 24 25 rings 6 20 26 27 29 30 31 rings 7 2 9 12 13 14 16 19 rings 33 2 1 1 0 0 0 0 1 2