53316200 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 9 9 9 9 8 8 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 15 15 16 16 17 17 17 19 19 20 20 21 21 22 22 23 23 23 24 24 26 26 27 27 28 28 29 31 31 32 32 32 33 33 25 25 25 30 18 32 18 11 13 14 10 14 14 23 40 12 15 34 12 17 18 16 35 36 20 21 19 22 37 38 39 24 25 27 41 28 42 26 43 31 44 45 29 46 29 47 30 48 30 49 50 33 51 52 53 54 55 56 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 10 8 12 15 34 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 -4.5908 -6.1023 -4.8658 4.8117 3.566 3.188 -0.6061 0.8391 -1.4419 2.0214 0.4646 1.7295 -1.9691 -0.3462 2.773 -2.4772 0.1235 2.9072 -3.8352 2.0667 4.1678 -1.5687 -1.3105 -4.2846 -4.8267 -2.0183 2.7551 4.8564 -3.3762 4.1501 -1.2834 4.7434 -0.2605 2.6612 -2.5899 -2.0361 -0.2134 0.973 -0.6557 -2.3813 0.9851 4.7323 -0.5173 -2.1893 -0.4455 -5.3374 -1.3127 2.2056 5.9423 -3.7263 -2.1553 5.4734 4.4871 5.1804 0.6315 -0.3027 -1.0371 -0.2917 -1.9924 3.5764 -2.9561 -2.6148 -1.2785 0.0106 0.175 -0.5424 -2.0595 -1.7269 -1.4459 -0.3558 0.5668 -0.1502 -3.2656 -2.4796 0.1661 1.5776 0.5728 0.7408 1.1016 1.3736 -0.7716 1.9483 2.5944 1.5897 2.2648 2.6005 2.4883 -3.7155 3.3363 -0.8946 -1.8495 -2.173 -2.9563 -3.9402 -3.8683 -0.1502 1.6145 -0.2057 0.5003 1.016 0.8879 1.6414 2.6356 3.3843 1.595 3.2036 2.8247 -3.093 -4.5979 -4.0442 3.0537 4.3325 -1.1332 0.2407 0.7943 1.6682 -0.7277 1.5308 -0.2675 -1.6982 -1.945 -1.0116 0.2259 -0.113 0.2594 -1.3002 -0.2901 0.8282 1.0711 0.3554 0.7915 0.362 -0.2806 1.3996 -3.0211 1.3258 0.1848 1.9341 1.0233 0.3807 1.8971 1.0326 -2.4635 -0.4341 -2.6199 -1.832 -0.5446 1.0741 2.0658 1.2119 0.5917 -1.7479 0.3535 -0.7865 1.5055 -3.6712 -3.6598 1.309 2.3917 1.5268 0.3879 2.3161 -1.9074 0.0923 0.1601 -1.3807 -3.1679 -2.1935 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032D8A6800000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 90.4327 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18335430114310737332 11578080 2 18261664866861529421 12107698 1 17703804608393662100 12633257 1 18053960445689146265 12988421 55 17981858025747898312 13636023 20 17898257676973869879 14739800 52 17988635333362755504 14787075 74 17986673877580674361 14849402 71 18340779178281772504 15840311 113 18340497669309541297 20691752 17 17968674734457255498 21033648 29 17749107773345235597 22182313 1 17749936796111532446 23227448 37 17559960003041234765 23559900 14 18114473305037702939 3380486 77 15068622699389591893 3493558 16 18270973434816441777 392239 28 18126296461113951995 4340502 62 18339084903403345859 469060 322 18044917194326019957 5104073 3 18341066133468227795 5895379 119 17200811998965925080 6086070 43 17976524032046412319 67856867 119 18343585113984930875 7288768 16 18053092115314118120 9981440 41 18126282184748213762 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 623.35 10.19 4.34 2.29 3.1 0.33 -1.4 0.76 3.68 -5.19 0.49 1.22 -2.18 1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1338.17 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 344.3 Conformer RMSD 7 2011.06.29 1 Diverse Conformer ID List 6 2012.02.08 2 38 5 40 41 32 27 47 36 45 22 31 14 35 44 19 46 42 30 37 26 39 29 33 12 10 8 24 7 21 16 20 43 6 18 15 34 9 1 13 23 4 17 3 25 28 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.34 10 0.53 11 -0.04 12 -0.12 13 0.51 14 0.55 15 -0.14 16 -0.14 17 0.14 18 0.71 19 -0.14 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.51 24 -0.15 25 1.16 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.19 31 -0.29 32 0.28 33 -0.3 4 -0.19 40 0.4 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.15 55 0.15 56 0.15 6 -0.57 7 -0.52 8 -0.7 9 -0.82 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 33 hydrophobe 1 6 acceptor 1 9 donor 4 7 8 9 14 cation 6 15 20 21 27 28 30 rings 6 16 19 22 24 26 29 rings 6 7 8 10 11 12 14 rings 33 1 0 1 0 0 0 0 1 2