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2.5494 -0.1128 -1.8675 -1.1165 2.0886 3.1739 1.7313 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0432C5AB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.4756 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18193264205231387223 10439779 11 17983575500778796816 10653451 467 18337659820491781949 10764073 3 17704357641141145844 11297750 10 17482578307308506447 11456790 92 17895776040944279401 12422481 6 18201725037205848572 12633257 1 18260832647948747627 12788726 201 18114739335316785586 13560911 43 18335983151822485139 14020679 6 18114749351160194123 14028597 1 17604141532877591826 14400156 266 18059295486523362871 14840074 17 18413674616590002770 15131766 46 16055450956104045378 15775530 1 17550682014715082351 15840311 113 17704082772092843635 17980427 23 17632581565535620527 18365409 1 17274248587224407383 20739085 24 18339080522436613316 20775438 99 11027522823926697234 21703447 108 18049722923396912618 21796203 349 18045812158157643936 21814621 53 15936397970729340708 23845131 108 17544469756838466844 24771293 8 18201999957983207942 25019877 29 16988845028943321959 3552219 110 17749122084329455196 392239 28 18410282636609689234 4058900 60 17396712350485682500 44802255 64 14045456812861343412 469060 322 18409727365957280954 513202 73 18264773147304109906 5171179 24 17624707756142058847 5951187 136 14112216697904644481 6009941 240 17095792219011567207 653340 110 18196374723404533496 9777508 108 17690004435910686501 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 637.79 15.36 5.16 1.92 6.7 9.07 0.8 -6.56 11.99 -0.2 -3.34 -0.74 0.03 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1355.789 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 354.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 167 99 92 30 141 70 28 142 155 149 133 33 81 135 29 162 139 156 37 50 84 31 189 175 106 83 185 158 109 26 116 169 72 5 45 64 118 61 179 164 128 190 20 172 56 87 193 75 196 178 111 55 191 144 165 112 12 173 160 138 59 22 35 171 166 42 101 71 184 151 82 85 57 14 95 49 46 69 146 181 97 86 52 147 96 153 105 36 115 132 130 79 4 148 2 143 7 103 80 9 129 25 23 74 89 192 131 63 113 119 18 195 16 176 8 40 73 78 58 94 117 62 90 194 157 41 161 27 93 54 127 21 6 100 51 88 68 24 34 123 180 140 76 124 60 121 44 48 19 53 152 110 174 107 108 188 43 104 187 125 10 170 163 98 67 32 66 159 3 15 145 77 38 47 17 91 13 183 186 154 65 134 39 168 126 136 122 120 102 137 182 150 177 11 114 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.29 10 0.66 11 0.66 12 0.43 13 0.04 14 0.23 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.14 2 -0.08 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.23 30 -0.15 31 0.14 32 0.14 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.23 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.57 7 -0.57 8 0.29 9 0.06 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 7 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 2 7 12 13 14 rings 6 13 14 17 18 27 28 rings 6 15 19 20 21 25 26 rings 6 16 22 23 24 29 30 rings 32 1 0 1 0 0 0 0 1 1