71315521 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 9 9 9 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 14 15 11 27 13 28 15 29 16 30 17 12 17 26 12 13 20 15 19 14 21 16 22 23 24 25 18 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 5 13 12 20 2 1 12 10 11 15 19 3 1 13 6 11 14 21 1 1 14 4 13 16 22 3 1 15 4 7 12 23 3 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 4.1554 2.467 3.7225 -1.8775 -1.5382 -0.956 -0.4878 -4.5969 2.6786 0.9485 -0.7891 -0.1159 -1.7296 -2.6495 -1.1521 -3.4795 2.2541 3.1461 0.3431 -0.0241 -2.3499 -3.3272 -1.8575 -3.8617 -2.9054 0.704 -1.9397 -0.4032 -1.1374 -5.1128 -0.6543 -1.8721 -0.8777 -0.4574 2.5663 -0.9301 0.418 -1.4451 1.6124 0.1407 1.3535 1.1155 0.2028 -0.1843 0.6869 -1.428 0.479 -0.7261 2.0508 1.4952 0.4898 0.6495 1.5069 -1.408 -2.3465 -0.8412 2.7238 -0.662 0.5528 -2.242 -0.8289 -0.1851 1.2951 -0.9964 0.8781 1.7389 -2.6784 -0.3924 0.2276 -0.2812 0.963 -0.3966 1.3485 0.1793 -1.4464 0.4777 0.0215 0.0756 -0.7434 1.7359 2.206 -0.0486 -1.6321 1.5032 0.3185 -0.3749 1.7496 2.4926 -3.3891 -0.1819 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0440304100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 31.1715 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.949 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10610426 29 18261949751893884821 11132069 177 13901912228264894905 11769659 78 18335700576511090379 12251169 10 16487254404209502416 13024252 1 12252197255087614025 13549 16 16805598196676076179 13764800 53 13758070835421384970 14178342 30 18196362624961455738 16945 1 18056493750486427113 200 152 18410570695259405866 20653085 51 9367352530582827977 20671657 53 17458345277422172831 20871999 31 16588019104545798991 21296965 67 18342455980358006777 23382010 3 12324524311178621157 23402539 116 16515673425481546014 23419403 2 18192121971611351853 23557571 272 16878489228959862660 23559900 14 18409726300478798512 27216 239 11454730289092953894 2748010 2 15142387955355420277 3286 77 18408600366433295738 394222 165 16697248107585933089 4072396 5 16845583015394506423 465052 167 17559964393004311279 81228 2 16298379137086226989 90316 7 17846510209714815433 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 308.41 6.48 1.78 1.59 2.02 0.4 -0.62 -3.92 0.15 -0.3 0.4 -0.46 0.24 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 628.069 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 177.6 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 38 69 43 51 61 44 55 27 39 54 58 26 47 52 67 11 30 57 31 41 37 65 45 59 17 71 12 40 60 48 73 18 20 72 21 64 14 63 16 19 42 66 33 5 6 50 2 25 8 53 68 10 4 35 15 29 36 56 32 7 3 9 49 28 62 34 70 23 46 22 13 24 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.34 10 -0.73 11 0.28 12 0.3 13 0.28 14 0.28 15 0.56 16 0.28 17 0.57 18 1.08 2 -0.34 26 0.37 27 0.4 28 0.4 29 0.4 3 -0.34 30 0.4 4 -0.56 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 10 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 6 4 11 12 13 14 15 rings 18 5 2 3 0 0 0 0 1 2