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1.1288 -0.1594 -3.4913 0.9947 2.3435 2.775 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001462100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 130.9231 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 132.123 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18193821666010674562 10256941 240 16884396664523438092 10439779 11 18125456447273390713 10675989 125 16821346187914767757 11456790 92 17604164687927324123 12128747 34 18190741921668847578 12166972 35 15864079796577804038 12422481 6 18340486776380772568 13383668 262 15871132283550235043 13402501 40 18341888563279985993 14705955 166 18334852797586073210 14930077 153 12606538048756070130 15324884 4 17985016780699382759 15840311 113 17058396703791928371 15968369 153 18343865515220044925 161222 619 18060414712215024916 17980427 23 17987237918055414623 18393751 57 18201725063456369347 19309040 13 15338852966214286270 19315092 285 16226338121706223099 20764821 26 18338524165262948493 21033648 29 18130805450825623171 244849 19 17914060798443368630 24771293 8 18343024355546193577 25019877 29 17346603027663150047 25223398 141 18121799243987448526 392239 28 18340762667752552060 469060 322 16009020636946431502 50009960 94 17826237582206116147 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 776.3 14.41 5.2 3.08 15.28 5.11 -1.33 -1.65 15.12 -4.17 -0.91 0.23 -1.14 4.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1683.283 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 418.9 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 169 79 168 106 156 174 32 125 8 122 18 180 75 163 13 37 56 112 28 143 186 139 121 114 119 194 110 63 157 51 172 133 173 115 96 15 41 188 103 29 152 176 91 107 128 7 87 47 38 20 95 151 46 99 74 50 12 159 36 185 34 127 14 44 192 118 65 155 120 150 25 177 101 142 52 21 85 108 9 100 161 167 23 24 148 184 64 129 93 55 94 88 109 165 102 92 134 158 97 53 116 132 193 126 59 43 162 58 104 105 195 82 11 4 189 89 57 187 72 22 140 141 10 178 6 153 19 113 160 2 170 164 190 171 16 166 135 81 69 149 39 3 136 60 130 196 183 35 98 80 68 84 40 154 191 61 117 175 78 179 42 83 17 146 111 27 137 5 73 123 71 131 45 54 124 26 67 90 77 33 181 145 76 182 70 30 48 144 66 138 49 31 147 62 86 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 55 1 -0.56 10 -0.68 11 -0.36 12 -0.53 13 -0.57 14 -0.53 15 -0.53 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 24 0.56 25 0.28 26 0.28 28 0.08 29 -0.15 3 -0.56 30 0.08 31 -0.15 32 0.42 33 0.09 34 0.06 35 0.08 36 0.42 37 -0.14 38 -0.15 39 -0.15 4 -0.68 40 0.08 41 -0.15 42 0.08 5 -0.36 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.15 66 0.15 69 0.15 7 -0.68 70 0.15 71 0.45 72 0.15 73 0.45 74 0.45 8 -0.68 9 -0.68 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 26 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 13 acceptor 1 14 donor 1 15 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 16 17 18 19 24 rings 6 11 30 32 33 34 36 rings 6 28 29 30 31 33 35 rings 6 3 20 21 22 23 26 rings 6 37 38 39 40 41 42 rings 42 11 11 0 0 0 0 0 1 76