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0.6146 -0.9217 -0.0486 2.7522 2.8284 2.0576 -0.3403 -2.1718 -1.9953 -0.7795 0.0344 -0.6316 0.3367 -1.4293 -0.1868 -0.6031 -0.2776 -0.3429 0.0932 -0.85 -1.6703 -1.4463 -0.7211 2.7968 2.0284 2.0056 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009BC5200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.0567 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 49 14996548569812049169 11386260 185 12035453843519293838 11991303 11 14057010455196862449 12516196 113 18412822478115053964 13073987 5 18130508526814047285 13533116 47 17846777387030123398 13668630 136 17749388157146948055 13673619 4 17821728338811785701 13685833 64 18408323285023590549 13885169 127 18335137554239979701 14251757 52 13758066429059506338 14251764 18 17132114650260110005 14729087 3 13183026207704491179 15183329 4 14129058084636368956 15419008 91 18041821987801279693 15510794 2 18334294280571819735 15716309 27 18272367581664875301 1754908 1 17917430969302458555 1754911 235 10737282464259532363 1818759 1 17749394763033704283 18335252 98 18409167710523538660 21150785 3 13767924624760242643 21267235 1 18187367632125225389 21315759 40 15791729694319559797 21623969 137 18201999906876377358 21781051 124 16950575406258165003 21792934 111 18343016697577858737 220451 1 17489582385429300924 22149856 69 18272657817969188144 22224240 67 17418373614990462743 22956985 138 16808957028827638610 23569943 247 17536588509320216674 23576562 1 10881984821593658459 246663 6 17749109993890735411 3004659 81 17822010900504600476 3178227 256 18410860984078629131 3383291 50 18187366549899358667 4340502 62 17560795542274550686 5104073 3 17988362546598624969 59682541 52 12540692601004676304 9962374 69 18339635763524670735 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 482.17 29.32 1.97 1.32 55.22 0.14 -0.71 -11.97 -10.67 -2.4 0.4 0.05 -0.15 2.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 961.301 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 193 158 17 90 46 83 45 157 60 20 122 72 3 180 194 115 126 171 14 209 162 13 114 129 64 7 163 104 16 29 66 73 136 10 200 111 36 142 2 21 49 87 81 96 56 57 202 4 167 5 26 156 174 165 51 8 206 120 93 25 23 101 210 179 164 18 95 44 19 113 43 42 76 181 119 153 38 82 6 117 35 128 15 188 33 105 154 161 134 121 118 77 88 176 30 146 32 63 127 80 9 31 124 39 79 130 68 50 34 116 37 48 159 27 160 55 74 132 172 70 91 192 148 140 98 59 22 11 97 190 137 208 12 62 102 84 169 123 24 184 191 185 28 69 133 75 61 143 203 168 150 138 144 152 67 204 58 170 86 89 40 92 177 141 71 197 47 94 145 135 207 173 201 110 52 65 53 187 205 155 195 139 54 186 103 147 189 108 199 100 41 183 125 109 107 178 166 99 78 112 196 85 131 198 175 106 151 182 149 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.43 11 -0.15 12 0.14 13 -0.15 14 -0.14 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 -0.29 21 0.14 22 0.42 23 0.66 24 0.06 3 0.14 37 0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 6 -0.14 7 0.14 8 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 15 hydrophobe 1 2 acceptor 1 21 hydrophobe 3 3 9 10 hydrophobe 6 3 4 5 6 7 8 rings 24 0 0 0 4 4 0 0 1 1