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2.6641 2.5955 1.2298 -1.1245 0.4089 -1.7115 0.5971 0.1972 1.2455 -0.4721 1.4709 -2.4689 -1.88 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041E9FF800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.9917 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.072 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18335991956188860004 11059845 2 18121191257328539352 11135609 201 18343300383422854008 12107183 9 18189881043040121778 12390115 104 18341905116205328862 12422481 6 17897428516214653832 12788726 201 18046640159301101662 12925494 130 17688595961901478193 12978246 48 18334577919226227692 13140716 1 17759806239968321582 13726171 33 18124891294276858872 13965767 371 17969498195942237548 14068700 675 17981886655915451847 14178342 30 18335138687177526518 14347329 18 18341047502153467120 14395042 24 18262807384513330673 14466204 15 18339912793078627376 14950920 106 17095242518800652424 15347590 135 17969228996299408731 19246450 95 17538246611968160896 19377110 9 18114463452192503746 21401589 2 18272931617854866241 21987483 16 18115883906480367953 283562 15 18336823199564303175 3459 39 18271790316664902824 392239 28 18336834198959100197 469060 322 18265347268598993003 5104073 3 18407759231433068274 5252454 2 18272931579368978729 6004065 56 17906168809054245439 6371009 1 18264756817817143924 6700243 42 17407439126328940894 7808743 9 18411419514015071184 79837 15 18261110807268910290 9849439 229 18267018354158697605 9981440 41 18334850619389203706 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 580.32 14.01 5.46 1.5 13.44 0.92 -0.77 -11.6 -6.1 -5.57 0.19 0.89 -0.83 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1245.599 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 173 142 97 59 127 54 191 42 181 179 164 92 166 162 178 116 28 90 67 74 82 195 108 158 155 96 95 206 66 68 165 213 163 152 69 180 154 135 63 200 105 168 208 141 86 153 110 106 87 167 38 62 117 73 36 196 150 49 109 48 121 91 176 80 26 124 29 51 197 204 11 211 53 185 126 172 75 202 85 194 10 58 151 139 31 57 115 4 30 170 159 216 122 76 104 41 89 146 50 99 189 40 27 111 174 118 52 77 186 128 1 148 6 88 101 83 175 78 140 46 136 33 192 65 123 55 32 149 17 113 143 71 184 138 45 43 161 94 212 205 16 44 183 15 98 145 64 39 215 102 14 35 3 160 20 156 199 107 214 169 34 93 61 9 12 60 187 24 171 203 84 210 193 5 133 18 201 23 144 21 114 209 207 56 72 198 13 81 190 103 137 37 22 8 47 188 7 130 132 100 177 157 131 25 182 112 70 125 79 129 134 19 120 119 147 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 0.28 12 0.27 14 0.27 16 0.08 17 -0.15 18 0.08 2 -0.19 20 -0.15 21 0.31 22 0.41 23 0.28 24 0.47 25 0.1 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 -0.36 30 0.19 4 -0.36 41 0.36 45 0.15 46 0.15 47 0.4 48 0.15 5 -0.9 52 0.15 53 0.15 54 0.15 6 -0.62 7 -0.6 8 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 15 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 3 6 8 24 cation 3 7 8 22 cation 6 16 17 18 19 20 21 rings 6 25 26 27 28 29 30 rings 6 5 9 10 11 12 14 rings 6 6 8 19 21 22 24 rings 30 2 0 2 0 0 0 0 1 3