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0.5757 0.4006 0.5056 1.0796 -2.3932 -1.2372 0.5782 -3.088 -1.6042 -1.6264 -0.1814 -0.1196 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039C43D500000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.7877 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 14476960104348604224 10670039 82 17989205924585638457 10674148 151 18113615725075956664 11135609 99 11023811899716881737 11211813 128 8718830898950353720 11211813 89 18410575102560496444 11297010 23 18343295955676010839 11410812 94 15338846322511303385 12013929 2 18343304769971858894 12089408 11 17458344178517433638 12643181 29 18409450314496516378 12758862 11 18271804661491798320 12838862 33 17989200465708675918 14040221 8 18259991475195206324 14150022 121 12396568608278175655 14400156 413 17774716593405948936 15065858 18 18201998863842889086 15183329 4 18411699880890044299 15289351 153 18202560674727748128 15347591 1 18120095245597942216 15461852 350 15698001829477695649 15890870 6 18335417942674282397 16087824 20 18408603626134859477 16992779 147 14419003801769874654 18335252 98 8214149560327683264 21585482 111 18116427043671492685 21792934 111 18202275932505115800 21792965 68 18410296883306353893 2747138 104 9223230745669476823 335352 9 18410853278295403158 3552219 110 14056720128256086086 4144715 1 17972321990651967787 4760202 170 17632007655137650392 57303763 176 17915745275420133272 59682541 35 8718825384148763206 6009941 240 18335987553309707186 6126387 218 18343584066846269338 6371380 46 18411414046742970265 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 666.02 38.06 3.04 1.3 45.81 1.98 -0.08 -19.89 9.68 -5.67 -0.75 -3.19 -0.57 1.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1441.446 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 3 41 42 142 82 4 165 140 78 138 32 61 161 105 71 43 178 7 124 66 135 47 44 81 132 114 50 97 163 147 70 96 127 104 176 169 134 28 159 84 99 46 148 17 91 60 19 186 40 174 119 177 64 164 130 109 87 166 39 102 98 52 183 120 23 68 27 20 89 149 154 48 157 160 187 184 26 141 107 30 167 45 94 76 139 145 51 182 95 49 171 92 146 131 128 150 29 162 170 35 58 93 9 117 123 34 172 153 113 5 77 88 18 90 180 118 54 126 62 101 158 175 65 22 156 115 15 25 137 53 79 75 173 16 38 116 67 33 6 111 55 121 37 74 73 179 133 144 21 181 185 8 10 100 168 122 86 106 108 125 152 36 143 69 155 56 59 112 2 11 103 31 13 63 57 12 110 151 129 1 24 72 80 136 83 14 85 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.08 10 0.17 11 0.42 12 0.09 13 -0.14 14 0.08 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.44 22 0.54 23 -0.15 24 -0.15 25 -0.11 26 0.07 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.57 33 0.48 34 0.06 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.49 50 0.15 51 0.15 6 -0.57 7 -0.55 8 -0.56 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 1 8 acceptor 5 1 6 10 21 25 rings 6 12 14 18 23 24 27 rings 6 13 26 28 29 30 31 rings 6 9 15 16 17 19 20 rings 34 0 0 0 0 0 0 0 1 9