69785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 21 22 22 23 24 25 26 28 19 20 21 27 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 29 30 31 23 24 25 26 27 28 29 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 4.1772 0.7277 -0.8154 1.4956 0.0728 -0.1724 -1.5908 2.5141 1.247 -1.3562 -2.6274 2.4199 3.6703 -3.8523 -2.4922 -4.6364 -3.258 -4.8834 4.9563 3.5028 5.1688 -0.0426 0.8622 -0.9509 1.9015 -1.9939 2.9829 -3.0624 -3.9647 4.7856 5.7855 0.7215 1.6293 1.6282 0.9248 -0.7049 -0.6868 0.9451 -1.5581 -1.9218 -1.9223 -1.5122 0.1725 -1.4805 -1.4029 0.1127 0.2277 1.7822 1.1281 -0.0509 1.9349 1.0693 0.7996 0.0218 0.0315 -0.9298 -0.9147 -0.3939 -0.3582 0.7076 1.6685 0.3251 0.177 -0.7584 0.7581 1.7483 1.7911 -1.8103 -1.7374 1.4159 -0.3003 0.2849 -1.4251 -1.6562 -1.0251 0.9401 1.6931 -1.0865 -0.4243 0.8771 1.1264 0.5929 -1.1569 -0.0008 0.9484 -0.9521 0.3695 -0.3726 -0.5579 0.5563 -0.0151 -1.8984 -1.5054 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001109900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 14.4258 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.241 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18260549978881081259 10948715 1 18342457075194716026 11132069 177 17894914027004354287 12011746 2 16128379250695792129 12173636 292 18040993999715399583 12236239 1 17385722500142826793 12403814 3 17676200282135127839 12788726 201 18058734593743666824 128620 24 17967816046215052758 12969540 114 18261376837669110711 13224815 77 17676487258954323302 15375358 24 18344145903706867502 15788980 27 18187078451787164682 1601671 61 17989486316544677368 16752209 62 15410624631473123338 16945 1 17775002332703999131 17349148 13 8070027778738387324 17862501 102 8935001460133197541 1813 80 15719401620110080095 18186145 218 17603585205716501150 200 152 13479130194157554465 23402539 116 16008743632492475702 23557571 272 17968949711217337434 23559900 14 18059580161762606062 296302 2 17821451278586207296 34934 24 18408884027263679261 474 4 17968100875646072644 5104073 3 18334859419760966642 633830 44 18131354059993083999 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 460.28 8.91 1.69 1.55 1.28 0.08 0.03 -1.86 0.02 0.05 -0.01 0.11 0.08 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 982.931 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 255.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 238 184 90 209 132 38 218 158 57 122 60 173 131 211 7 167 45 239 200 50 201 119 64 190 13 20 188 70 104 208 139 210 149 121 107 222 37 35 179 25 147 31 39 154 46 223 170 43 47 174 86 125 83 232 100 135 11 191 136 117 128 196 74 108 185 95 206 23 53 61 199 180 127 146 84 62 198 227 12 36 89 172 219 73 178 19 138 42 33 177 160 56 69 32 80 65 169 141 194 118 116 93 48 168 225 193 182 99 96 120 58 217 16 197 112 15 68 18 113 237 130 153 40 176 137 235 212 213 157 51 49 103 85 171 162 145 187 97 6 175 164 71 2 78 41 204 165 8 72 59 29 126 181 30 77 115 161 151 129 134 63 226 55 123 221 91 44 203 102 220 26 79 105 10 28 94 207 148 166 101 192 88 66 228 152 215 133 236 52 114 186 75 230 233 67 189 156 109 92 229 82 216 98 140 54 4 81 143 195 106 214 142 17 155 34 234 87 5 150 111 76 27 124 231 144 163 3 14 9 183 205 224 22 202 24 159 110 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 1.33 10 -0.34 11 -0.34 12 -0.34 13 -0.34 14 -0.34 15 -0.34 16 -0.34 17 -0.34 18 -0.34 19 -0.65 2 -0.34 20 -0.65 21 -0.98 22 0.68 23 0.68 24 0.68 25 0.68 26 0.68 27 0.79 28 0.68 29 1.02 3 -0.34 30 0.42 31 0.42 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 19 acceptor 1 20 acceptor 1 21 donor 29 0 0 0 0 0 0 0 1 1