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-3.1622 -2.1273 0.2243 1.5222 2.1374 1.7927 1.9417 2.5933 -0.3756 -0.356 2.3638 -0.914 1.8649 -1.9843 -2.9153 0.4165 -0.2775 -0.8149 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 039616F300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 105.0523 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.813 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18336537305197587890 10673678 19 18343587326726707003 10764073 3 18338217363808416336 11331351 85 17396961488822745106 11370993 70 18053663869960668858 11966995 178 18268718204411141485 12128747 34 18413670205864734309 12422481 6 17751052787312519145 12633257 1 17242717943512789094 12925494 130 18334858278265172185 13165053 137 12575038577781307680 13617811 41 18050271868315796351 14251764 38 18261961863654225773 14950920 106 12396565309383926447 15001296 14 18408036308647863833 15082195 135 18267285562066200687 15210252 30 17604448344283112958 15351339 4 18341324531438061353 15968369 153 18051137192177417759 16067690 210 17131282263854966577 17093844 170 18335984246675142072 20715895 44 18339071713558747578 21223535 225 18342449335906372268 23559900 14 18273215261737222778 338550 245 18261397766702248813 34797466 226 18060421330933844047 376196 1 18055067924993121722 508180 173 18266756713767818842 508706 21 18041003964044709923 513532 50 18413389848054066006 550186 83 16949997024297585228 6371009 1 18117824724121884853 9543594 6 18335983077837623317 9981440 41 18261108643074456691 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 637.38 14.04 5.36 1.66 16.75 0.61 0.33 8 1.59 -2.22 -0.67 -2.19 0.4 2.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1398.944 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 345.1 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 52 86 165 103 88 7 57 151 80 113 112 22 149 170 166 46 133 142 156 27 8 98 30 131 29 84 162 106 146 108 118 40 154 82 61 129 161 71 62 2 117 23 31 83 91 104 159 111 64 66 14 25 72 59 101 163 99 34 136 164 150 109 37 21 169 96 119 20 114 95 9 48 116 155 33 110 53 41 65 16 105 135 139 36 85 90 94 4 148 100 158 144 10 76 87 141 147 102 70 120 143 51 11 15 3 67 58 153 19 130 127 35 56 93 13 81 137 78 97 49 123 44 43 6 132 74 42 157 45 77 17 115 24 138 38 5 60 18 121 54 168 69 128 125 39 122 55 107 152 89 167 26 124 12 68 28 47 50 32 63 75 140 79 92 145 160 126 73 134 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.34 13 -0.15 14 0.62 15 -0.15 16 0.51 17 -0.14 18 -0.15 19 -0.15 2 -0.34 21 0.41 22 -0.15 23 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.34 30 -0.15 31 0.17 32 0.16 33 1.16 4 -0.87 41 0.15 42 0.15 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 -0.62 8 0.14 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 4 donor 1 7 acceptor 3 4 5 21 cation 3 5 6 14 cation 3 8 11 12 hydrophobe 6 17 20 22 23 25 26 rings 6 5 6 14 21 27 28 rings 6 7 24 29 30 31 32 rings 6 9 10 13 15 18 19 rings 33 0 0 0 0 0 0 0 1 3