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1.1663 -0.2249 0.989 1.0437 -1.1647 0.5243 -1.1184 1.8759 1.3954 -1.1618 -0.8677 -0.944 -2.053 1.5377 1.5068 -2.309 -0.9198 -0.52 -1.7003 -1.2578 -0.528 -2.5286 -2.856 -0.9927 0.0979 1.9219 -2.1566 2.16 1.7139 1.7615 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043E974300000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 71.5845 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.884 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18260820510059731444 10498660 4 18340774723651593662 10675989 125 17615117790060332901 10838868 49 17900501706710974240 1100329 8 18194684989044412868 11370993 70 18046340838455648975 11513181 2 17339293628768988486 11578080 2 17106185081621604702 12156800 1 16617783970915412571 12422481 6 17624677339731989896 12553582 1 18339376179495341457 13122387 1 18267306439031300909 13140716 1 18123200253745214835 13402501 40 18341333378848728361 14725015 67 18338505426557856401 17492 54 18336833081824511156 19930381 70 17977102358257111905 20715895 44 17610892392755064773 20764821 26 18267019453727626705 23558518 356 17332523471630717001 23559900 14 17834948677270608154 469060 322 18264795228062983275 57527358 35 15502954041894456863 9981440 41 18334294219540776211 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 559.67 7.54 6.25 1.35 0.65 0.83 -0.28 0.58 -0.67 -0.89 0.88 0.48 -0.25 0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1202.205 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 309.9 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 3 6 2 95 216 18 139 203 124 192 52 200 59 205 70 213 212 131 12 195 73 214 68 129 128 108 207 119 156 155 123 163 182 46 211 194 134 133 28 92 118 168 22 76 115 178 44 100 27 89 99 53 116 106 109 11 50 62 112 83 159 209 146 202 166 136 63 113 16 85 196 110 8 198 43 135 206 138 25 188 193 32 143 98 191 74 103 199 23 151 185 111 104 37 140 101 170 82 20 60 169 78 184 35 38 66 120 94 75 126 10 56 71 158 79 165 84 137 41 117 42 61 189 87 77 190 17 29 187 186 57 175 132 114 1 97 153 54 13 48 24 154 26 64 121 201 171 164 197 125 173 144 34 127 7 96 72 86 177 179 33 181 149 152 67 9 40 14 142 157 210 105 183 4 69 172 15 102 88 130 80 39 65 31 145 217 160 148 21 147 167 93 150 161 36 215 180 174 55 30 90 176 91 49 122 45 51 47 81 19 204 5 141 107 58 208 162 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.19 10 0.27 11 0.28 12 0.28 13 0.14 14 0.27 17 0.14 18 -0.14 19 0.08 2 -0.19 20 -0.14 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 0.19 29 -0.15 3 -0.36 4 -0.36 44 0.36 5 -0.68 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.9 8 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 cation 1 6 donor 6 18 19 22 23 26 27 rings 6 20 21 24 25 28 29 rings 6 3 8 9 13 18 19 rings 6 4 11 15 17 20 21 rings 29 4 3 1 0 0 0 0 1 1