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-3.6626 -3.4007 -4.5971 -2.446 -1.8595 -3.5997 2.7306 0.4294 1.5068 1.1858 2.228 4.1323 1.857 2.0836 3.7159 -2.6 1.0958 -3.5629 0.1172 -2.2106 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E8FE300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 110.9601 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.712 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10940486 97 17196572191793216718 11377469 6 17691097367970844431 11421498 54 18272358768265760183 11582403 64 17624452725009521973 11640471 11 17912094853998067640 11763715 3 17771598223203571707 12160290 23 17608685973655532050 12293681 160 18341600572843045227 12655364 131 18118947128426983202 12788726 201 17917141698695886925 13009979 54 17768221550122892299 13103583 49 11167390594574116527 13140716 1 17472168505458963866 13149001 5 17909535491533915839 133893 2 17971752177494073834 13911987 19 17968100858276144036 14114206 34 18272928332690298349 15328829 1 17983005653144587779 15775530 1 17187269709198969451 15842332 3 18055065463216867779 17980427 23 16612518113177362321 17980427 26 17975999582322068950 1813 80 16772941648932299125 19319366 153 18196386822564628041 20505436 4 17912668833269294792 20600515 1 17397867881303087442 20602899 9 18187925135442742119 21033650 10 17843992324224984572 21756936 100 18126597602962181936 229495 10 17974286517721513801 23419403 2 17622723541374950235 238 59 17605262995846275399 238918 7 8788959966752192655 266924 1 18198894812792776955 266924 78 17970640575506829583 27425 322 17909590261073555716 283562 15 17975440189039860698 376196 1 16516505747093696085 394222 165 17168965851347656858 469060 322 16591149555847204586 497634 4 17757308077073297060 57527585 21 17699037242040482764 59755656 520 18191894308484997204 633830 44 18194988278508160404 6677587 24 16448636201716139623 70251023 43 17418096580440249436 9981440 41 17676199161175414076 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 611.28 8.48 4.71 3.92 8.5 3.42 1.32 -4.4 9.64 -1.39 -5.91 -3.98 -1.38 -3.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1338.845 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 328.1 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 22 28 12 24 26 23 17 27 11 21 20 13 4 14 8 19 15 5 7 3 2 29 18 10 9 6 25 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.57 10 0.12 14 0.63 15 0.18 16 0.36 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 -0.15 31 -0.15 33 0.37 4 -0.73 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.5 7 0.3 8 0.57 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 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 donor 1 5 acceptor 4 7 11 12 13 hydrophobe 6 10 15 19 20 22 25 rings 6 21 27 28 29 30 31 rings 6 3 5 10 14 15 16 rings 6 9 17 18 23 24 26 rings 31 1 0 1 0 0 0 0 1 2