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PubChem ncbi.nlm.nih.gov 2012.11.26 60.901 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18115041791346023662 10928967 22 18340201985557466951 11093857 5 17831580147231436976 117089 54 18190184490289134387 11756154 5 18047739413289583034 12218070 45 17617643377381352802 12788726 201 18057606469164940676 13165053 137 16822195002332845347 15264996 142 17541395539707606442 15320467 1 18118124899017683975 15448158 6 18408887364690937895 16090146 7 17116065894800197464 16112460 7 18341906155967008555 19319366 153 18336266842553954228 20764821 26 18118663638176563050 20775530 9 18262505997176796102 22121540 332 16686268487619541052 3117164 225 17915470600030851317 3737641 26 18334861627463904990 44880168 125 17560800957785862662 50080093 196 17691672811636094142 56638632 33 18340194224720620985 86090 222 17903631127030479618 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 784.76 13.69 7.64 2.31 9.54 1.6 1.07 9.31 -0.25 -5.61 4.48 -0.54 -1.78 -2.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1706.538 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 425.8 Conformer RMSD 7 2012.02.08 1.4 Diverse Conformer ID List 6 2012.02.08 1 30 21 55 57 84 40 54 153 32 146 196 90 26 137 157 128 190 56 191 187 178 172 28 183 76 139 110 106 43 122 194 125 100 185 193 93 184 165 105 94 45 174 109 81 181 112 177 131 58 175 12 142 19 73 49 48 68 17 130 89 51 107 46 117 126 132 92 23 141 25 10 95 151 47 34 4 29 121 70 168 197 150 192 129 116 52 27 88 166 36 119 87 138 143 82 135 42 147 186 161 127 62 69 154 160 66 9 85 145 8 111 156 96 7 134 136 149 176 53 108 189 162 80 75 164 101 97 188 182 72 120 38 180 61 133 6 86 74 64 102 171 115 124 170 167 173 24 13 33 140 83 159 169 71 65 152 50 91 104 16 20 118 67 144 39 3 14 155 22 163 18 60 79 31 15 195 37 114 35 113 11 41 78 148 77 5 123 63 99 44 179 59 158 98 2 103 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 56 1 -0.36 11 0.37 12 0.28 13 0.41 14 -0.15 15 0.08 16 -0.15 17 0.16 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.14 22 0.14 23 0.43 24 -0.15 25 -0.15 26 0.66 27 0.1 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 0.4 32 -0.15 33 -0.15 34 0.09 35 0.28 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 59 0.15 6 -0.62 60 0.15 61 0.4 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.87 70 0.15 71 0.15 72 0.15 73 0.15 8 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 cation 1 7 donor 5 5 8 9 10 11 rings 6 15 18 19 21 24 25 rings 6 27 28 29 30 32 33 rings 6 34 36 37 38 39 40 rings 6 6 13 14 16 17 20 rings 40 2 2 0 0 0 0 0 1 5