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-2.9687 0.5587 -1.7864 -0.7098 -2.3238 1.4468 1.3885 2.7038 2.6135 3.1391 3.2706 2.0663 2.3245 0.9887 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037EF0C500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.7338 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.607 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334576850016059093 10369192 42 16988850488742929591 10391435 84 8934711159151648836 11135609 201 18342179956064196395 11227688 84 11599424967199193687 11456790 92 18188478105005355210 12422481 6 17822842079259745358 12975358 362 17841721699443691233 13726171 33 18129109931350329617 13782708 43 11530481125708776540 14951699 99 18339920424554796181 15347590 135 18261121777099986417 15510800 12 12757439315356245737 15604295 49 17914887876502252024 15776043 110 17967531302821549184 16112460 7 18260265300154595916 18603816 31 12685370825170663971 19304152 47 18260549996562454533 21033648 29 18336275539799418087 21307412 95 9078829642369500705 22889206 1 17897432909354729859 23522609 53 18041008392720872156 2747138 104 14201387280344055916 2838139 119 17988633125522886772 32027 91 8069735279060844975 4169191 19 18261382356638964478 4280585 95 9511466619326170511 5104073 3 18116435843573379459 54039377 194 10159693638563764717 636775 72 18197772405370326288 9896288 288 18267867374783483942 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 671.48 22.69 4.59 1.88 22.02 1.68 0.39 20.86 9.17 -3.39 0.3 -2.1 -0.19 -1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1397.187 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 384.5 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 101 213 203 189 104 211 120 87 74 162 179 154 17 205 19 114 129 142 164 123 22 192 152 128 55 49 121 149 215 106 166 21 159 115 196 185 155 71 193 108 163 72 30 117 24 13 206 167 73 146 148 25 48 110 186 191 27 177 176 84 175 107 194 151 143 195 180 37 138 181 171 132 99 79 58 131 198 100 98 199 124 14 60 170 209 76 135 109 38 214 81 201 204 20 112 62 153 144 202 63 174 42 61 157 70 53 80 65 147 212 136 158 173 208 67 15 36 32 52 66 183 127 82 33 103 172 18 78 134 102 178 44 83 4 133 130 216 188 165 182 95 26 50 126 86 141 54 169 31 97 190 116 210 197 137 168 23 139 105 200 34 35 56 69 75 119 94 43 45 187 92 2 156 96 140 184 111 64 29 46 91 85 125 88 118 150 11 160 122 207 145 47 6 161 5 16 113 93 57 8 9 59 51 90 77 39 41 10 40 89 28 68 7 3 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.45 10 -0.57 11 -0.39 12 -0.65 13 -0.44 14 -0.51 15 -0.66 16 -0.41 17 -0.57 18 -0.88 19 0.44 2 -0.37 20 0.28 21 0.58 22 -0.14 23 -0.28 24 0.37 25 0.37 26 1.05 27 0.63 28 0.54 29 0.64 3 -0.08 30 0.14 31 -0.11 32 0.37 33 0.78 34 0.63 35 0.46 36 0.28 4 -0.57 41 0.37 44 0.15 45 0.37 5 -0.9 52 0.4 53 0.4 6 -0.9 7 -0.57 8 -0.22 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 10 acceptor 1 12 donor 1 14 acceptor 1 15 donor 1 16 donor 1 18 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 17 18 35 cation 3 5 6 26 anion 4 11 19 20 21 rings 5 3 17 30 31 35 rings 6 1 11 19 22 23 24 rings 6 13 15 16 29 33 34 rings 36 2 2 0 1 0 1 0 1 28