70637364 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 8 8 8 8 8 8 7 6 6 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 5 -1 7 1 1 1 2 3 3 4 5 6 8 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 25 13 42 13 7 23 23 7 7 9 11 12 13 10 26 27 14 28 29 15 17 16 18 23 30 31 19 32 20 33 21 34 22 35 24 36 25 37 24 38 25 39 40 41 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 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 31 32 33 34 35 36 37 38 39 40 41 42 -1.393 -2.5768 3.678 3.3751 4.5257 4.8102 4.3967 -1.1228 0.1861 1.2488 -2.094 -0.821 -1.7936 2.4969 -3.3372 -1.6315 -1.7172 0.2611 -4.2037 -1.3601 -2.5835 0.5327 3.2279 -3.8268 -0.2779 -0.0916 0.6735 1.5334 0.8368 2.2242 3.1965 -3.6748 -2.4925 -0.7719 0.9018 -5.1744 -1.9935 -2.2919 1.372 -4.502 -0.0677 -1.8176 -0.9762 0.8981 0.1284 2.4389 1.1339 -1.0648 0.0399 0.0894 0.9394 0.3184 0.8161 -1.303 0.0461 1.1945 0.2562 -2.3942 2.0247 -1.4634 0.9049 -3.646 2.6733 -2.7151 1.3533 2.1135 -3.8063 1.9076 1.1695 -0.6808 0.2025 2.1916 0.7709 -0.6674 -2.3069 2.5182 -0.6383 0.4725 -4.4949 3.6154 -2.8391 2.6195 -4.7804 -0.9381 -2.8802 -2.4914 -0.2409 -0.1082 1.5306 1.3333 0.9789 -0.6801 -0.9224 -1.8508 0.3063 -0.0659 -2.0815 -1.9696 0.6006 -0.3788 0.8919 0.7995 1.4805 0.1737 1.7718 1.352 -0.6543 2.0661 1.0391 -1.3651 0.0313 -1.5084 -2.8586 -2.3348 -2.6993 0.1435 -1.0344 0.7031 1.0896 1.705 -0.0663 2.227 2.0301 2.7498 1.471 -3.7635 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435D73400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 79.8622 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.841 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11552529 35 18123184873556946446 11725454 13 17489594415511279704 12156800 1 13992904559416442634 12173636 292 18343301470012857722 12422481 6 17676778604177434675 12592029 89 17749654213064589191 12633257 1 18335412479217152784 12788726 201 17833577929763043239 12839892 36 18188512223682164019 14468879 13 17417543487405123980 14787075 74 18199475527274201417 14955137 171 17621055161028560647 1813 80 8646195983966776961 20602899 9 18117534397086033551 20681651 13 17970337338210639068 21756936 100 18201993292479055050 23419403 2 17259323996470899487 23559900 14 18129405789966578004 298252 57 17202779098361704613 35225 105 17906777813439724522 392239 28 18269573761516197347 4340502 62 18338529564627546273 539174 4 18261948527627888570 58807428 26 18337122158951215371 6287921 2 18123757443657174211 81228 2 17827941824458248983 9981440 41 17632578275274089294 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 474.29 7.32 3.77 2.39 6.82 3.76 1.33 -5.35 -4.32 -1.12 -1.73 -0.51 -0.56 -1.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1004.047 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 260.5 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 12 22 28 24 15 14 35 18 27 13 31 10 30 19 8 33 34 11 38 21 26 17 29 5 25 3 6 32 9 20 2 36 39 23 7 4 16 37 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.65 11 -0.14 12 -0.14 13 0.66 14 0.06 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.66 24 -0.15 25 -0.15 3 -0.14 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.5 5 -0.52 6 -0.52 7 1.03 8 0.35 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 1 2 13 anion 4 8 9 10 14 hydrophobe 6 11 15 17 19 21 24 rings 6 12 16 18 20 22 25 rings 25 0 0 0 0 0 0 0 1 1