71281544 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 8 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 17 12 13 10 26 11 27 13 28 14 30 15 9 15 23 16 34 35 10 13 18 11 19 12 20 14 21 22 24 25 16 17 29 31 32 33 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 1 1 1 1 1 1 1 1 9 7 13 10 18 2 1 10 2 11 9 19 2 1 11 3 10 12 20 1 1 12 1 11 14 21 1 1 13 1 4 9 22 1 1 16 8 15 17 29 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 -2.165 0.3031 -2.4209 -0.3559 -4.8552 2.6075 1.4194 4.9111 0.0984 -0.4535 -1.927 -2.7349 -0.8412 -4.1861 2.5753 3.8256 4.1995 0.202 -0.3215 -2.0138 -2.7333 -0.8545 1.4868 -4.6971 -4.2449 0.199 -2.3878 -0.6875 3.6495 -5.775 4.381 5.1009 3.3896 4.6883 5.7625 -1.1804 2.0784 2.4468 -2.6464 -1.0614 0.4311 -0.4612 -0.7013 -0.2908 1.0946 1.2279 0.0382 -1.3995 0.0738 -0.0806 -0.3847 0.8155 -0.3683 1.3074 1.3001 0.0153 -1.4555 -0.8143 0.9754 0.0262 1.9115 2.3752 -3.3389 -1.2554 -1.0199 1.7073 0.6149 1.059 -1.5559 -0.8975 -0.1936 -0.5548 0.3116 -0.2053 0.3376 -1.408 0.3731 -0.3996 -0.1957 0.1539 -0.2373 0.2875 0.291 -0.1808 -0.2907 0.525 1.3859 -1.2867 1.222 -1.3282 1.3858 1.3872 1.3235 0.1703 -1.2733 -1.507 1.2809 0.3913 1.1671 0.0251 0.7749 1.9749 2.0826 -0.9087 0.1254 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FAB8800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 29.3325 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.112 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18409448072570729229 11401426 45 18411411817908112071 12236239 1 17676206866720840838 12251169 10 18410285952350685696 13140716 1 18194406808545164339 13581323 91 18409164403034489870 13690532 89 18334577957932881615 13862211 1 18409444817313118643 14115302 16 17894917377036816102 14614273 12 18115865201059237533 14993402 34 18333452044951174719 15042514 8 18337956813084813699 16945 1 18410865369013352599 17846911 113 18411696590865928539 18186145 218 17917716743071485608 18522853 276 18408602569487975777 200 152 15574711391547332697 20028762 73 17985270918325500183 20510252 161 18273213062703697433 20528008 55 18272927245825883770 20645476 183 17459771386716123166 20645477 56 18343012333331137442 20645477 70 14273724132765173168 21029758 27 18186526522556398493 21267235 1 18335430053738154594 23402539 116 18341604928140421455 23463225 33 18260829246112765274 23532345 42 18408597076446441360 23557571 272 18272939301904831948 23559900 14 18343022220667664540 2748010 2 18121790422029306039 43471831 8 18262514775916278675 5104073 3 18339641114384132402 5374978 207 18409444821470578896 537710 114 18334299785638445573 69090 78 18059850683876457598 77492 1 17675928690220952316 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 304.67 8.53 1.95 0.88 2.83 0.09 0.01 -0.74 1.16 -1.15 -0.03 0.8 0.15 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 607.05 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 177.3 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 58 146 77 108 66 55 111 134 151 49 48 11 136 25 139 148 118 2 35 78 81 113 86 119 15 41 144 105 32 131 88 26 116 69 4 132 83 34 13 149 64 140 40 18 37 95 80 74 89 129 33 104 127 115 45 31 73 54 59 91 109 22 128 122 92 75 36 121 60 133 14 124 56 150 53 142 85 30 135 65 24 43 42 123 71 94 12 61 141 3 112 57 76 103 97 153 29 51 99 93 145 130 52 87 98 101 19 138 38 50 17 46 152 143 117 44 120 7 70 90 125 96 110 20 114 147 9 79 23 137 5 27 8 100 68 21 47 62 84 28 102 82 39 6 106 10 67 63 72 16 126 107 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.56 14 0.28 15 0.57 16 0.33 2 -0.68 23 0.37 26 0.4 27 0.4 28 0.4 3 -0.68 30 0.4 34 0.36 35 0.36 4 -0.68 5 -0.68 6 -0.57 7 -0.73 8 -0.99 9 0.3 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 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 6 1 9 10 11 12 13 rings 17 6 5 1 0 0 0 0 1 2