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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435595F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.3754 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 54.514 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 13912592832714420474 11135609 201 18260831539804688968 11796584 16 12750945577585043852 12390115 104 18202006512604494299 12422481 6 17168430354751553100 12616971 3 18335977576348397170 12760667 363 9943808871859860736 13383661 66 12820434858674584101 13583140 156 16370712717253804778 13782708 43 11022950948122353617 13828863 39 17967824850507794852 14790565 3 18409452461943351600 14840074 17 18040723579731652292 14848178 5 10087634884383324336 14950920 106 16298379115996362936 15163728 17 18271530801302082038 15183329 4 16486978354035053608 15188451 53 11819275593774193072 15338160 23 18261122919224040475 15342168 16 18335986371929768003 15475509 8 14907899324178971265 15575132 122 18408609140951702841 18393751 57 17895202073940599803 21033648 29 15140956214726615255 21120745 212 17975423730319110475 21302155 148 18333737892178777465 21756936 100 18408605889661226218 21864079 5 18261390005922775686 22849339 104 16630516362983526183 23559900 14 17826516552572944523 23569914 2 17026238251189158132 249057 25 18263342790235204434 255183 451 16911415367975738263 2838139 119 18115018606901608356 312425 54 10881667023693033660 3459 110 16588319322622671385 3472631 163 18412832395452808436 392239 28 15285646516092770568 437795 70 15482396339450383025 46194498 28 16557332963775903432 5104073 3 14635135777520430864 550186 72 18407764742334966409 57724786 102 18187643557983136218 59682541 52 15769219310748630564 6034566 193 18409168809586611143 633830 44 18188205395102528706 7237137 82 17988637523711712159 7808743 9 18409167735923999578 960060 61 15123513597414677352 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 526.06 15.13 3.11 1.97 15.49 0.13 0.55 -13.55 0.62 -1.11 0.57 -0.97 0.06 -2.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1105.242 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 296.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 132 173 102 20 88 100 46 76 163 122 160 133 179 159 178 55 149 115 126 63 174 150 68 134 130 137 183 57 25 35 27 181 131 165 118 127 82 94 151 177 24 143 136 124 109 89 103 139 154 37 34 79 43 113 121 106 75 47 98 110 128 36 164 90 6 85 60 50 141 176 158 96 146 77 120 185 157 3 17 15 23 171 144 92 91 156 186 112 33 87 86 80 153 56 22 99 9 81 30 45 29 161 172 117 83 167 170 69 53 166 54 61 95 18 5 123 71 51 62 10 184 42 70 138 11 107 26 93 49 168 12 180 125 52 72 74 48 19 175 78 97 135 105 182 73 65 111 39 28 31 64 104 188 59 169 14 2 114 41 21 148 187 101 108 140 142 8 129 67 66 4 162 155 145 58 84 147 7 38 116 152 119 40 32 13 44 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.45 10 0.44 11 0.28 14 0.58 19 0.66 2 -0.57 20 0.57 21 0.2 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.65 4 -0.57 43 0.37 44 0.5 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.59 7 -0.65 8 0.23 9 0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 3 4 19 anion 4 6 10 11 14 rings 6 22 23 24 25 26 27 rings 7 1 6 8 9 10 11 14 rings 7 8 12 13 15 16 17 18 rings 27 3 1 2 0 0 0 0 1 4