43955024 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 15 15 15 16 16 17 17 18 18 19 19 20 22 22 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 3 4 9 11 14 23 13 21 12 13 15 21 24 44 10 14 32 13 33 34 12 16 17 18 21 35 36 19 37 20 38 22 39 20 40 41 23 42 43 25 45 46 26 47 48 27 28 29 49 30 50 31 51 31 52 53 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 1 10 14 32 3 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 -2.825 -4.8201 -3.5537 -2.7064 -1.9212 1.2055 -0.5181 2.7084 -3.489 -2.5048 -1.1707 -0.2109 -1.6447 -4.8361 0.4673 -0.822 1.1218 -6.1264 0.4989 1.4716 1.4687 -6.9566 -6.1144 3.8634 5.1761 5.2786 4.8182 5.8333 4.9128 5.9278 5.4676 -3.6943 -3.0435 -1.8293 -0.0271 0.9495 -1.5537 1.9264 -6.4325 0.7713 2.5029 -8.0339 -6.2705 2.7929 3.7646 3.8447 6.0175 5.2896 4.3863 6.1932 4.5535 6.3587 5.5399 1.3813 -1.0601 2.636 0.5746 -2.5246 -2.2994 -0.6911 -2.2599 0.4155 -0.5955 1.7227 0.6967 -1.348 -0.1253 -1.4933 3.0597 1.0704 0.1318 3.395 2.4032 -2.073 -0.6985 -1.4037 -2.7547 -2.217 -0.7136 0.073 -0.1103 1.4628 1.2794 2.066 1.1452 -1.337 -0.0932 -2.3308 -0.8821 3.8598 0.3482 0.83 4.4312 2.6647 -0.7736 -2.1474 -2.1365 -2.4997 -3.847 -2.6695 -2.5307 -0.3827 -0.7124 2.0753 1.7493 3.1481 -0.5387 -0.6159 -0.5744 -1.7381 0.1268 1.2955 -0.132 -0.477 0.8042 1.3844 0.0032 0.0681 0.3827 0.3704 -0.8591 0.2311 0.3227 0.7717 0.5152 0.5523 0.1171 -0.0185 -0.8466 0.2372 -0.3274 -0.2484 -1.3045 0.8802 -1.2319 0.9528 -0.1032 1.6007 1.9888 2.0891 -1.3638 -1.6306 0.1754 0.3889 1.5375 0.6921 0.7688 0.0115 -1.6142 -1.4819 1.2986 0.1568 0.2122 -1.3734 -2.1913 1.7102 -2.0535 1.8321 -0.046 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 029EB35000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.3553 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.778 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18269293334211189435 11112241 14 16915362532935330872 11135609 187 18339081622038373112 11578080 2 17169528737462105357 12107698 1 18337955572414115730 12166972 35 18041287578041715766 12516196 113 18413108355475168195 13402501 40 18409167731259708544 13533116 47 18409172082821442526 1361 2 18343023302593825710 13617811 41 18261390091622447781 14394314 77 18343026575158855073 14784336 7 17844810480618215689 14787075 74 18334298647366785947 14790565 3 17620480112437506201 14840074 17 17989208152723787212 15183329 4 18409452517709062221 15927050 60 17767121273911270748 16067689 302 18267875063359953815 17492 89 18124315996096931638 19319366 153 18113613491256048234 20721686 56 18409452479629486786 21279426 13 18338233747969473124 21792934 111 18339634530019841089 22149856 69 18271536312034974665 23352939 185 18272938206382041539 23559900 14 18267298910565743025 24771293 8 18130504227704901728 24771750 20 17828778570166444533 27425 322 15865201384859792356 3004659 81 18187367632373106084 3178227 256 18337123366433228633 329604 57 18335987484494791022 34797466 226 16056884654140684562 350125 39 18411419501705188601 392239 28 18265902345660985378 4093350 32 17132123441646701852 59755656 215 18410012173390750041 6004065 56 18270116954187403209 6669772 16 18197210576055144604 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 602.51 15.68 3.48 1.12 2.25 0.85 0.09 -2.89 0.74 -2.21 -0.2 -0.13 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1292.387 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 133 228 135 94 193 192 37 100 218 102 121 194 253 81 261 125 277 29 114 252 106 103 23 93 268 168 190 170 60 249 65 244 176 52 283 240 242 33 169 13 124 182 145 53 154 78 245 188 239 46 164 201 236 54 251 196 49 156 204 177 2 95 231 241 117 39 119 220 85 63 9 144 69 222 90 105 282 185 276 191 136 206 254 224 86 215 32 205 132 217 41 71 12 108 158 258 195 197 238 137 223 175 171 219 184 229 7 98 271 273 165 255 234 148 131 128 262 167 82 212 208 166 209 56 269 72 57 237 58 87 174 248 139 34 147 162 235 77 187 44 263 243 4 74 246 17 122 221 36 207 43 80 28 110 143 75 59 48 274 66 26 216 96 91 83 146 22 259 97 211 79 70 172 178 181 159 5 130 265 25 142 163 180 134 200 199 38 214 267 68 20 189 111 123 280 127 141 10 16 183 186 155 230 270 3 84 40 256 250 264 233 89 15 266 104 150 109 116 203 14 179 260 279 232 120 198 31 278 11 225 149 129 213 67 138 24 112 27 92 45 257 160 275 118 115 47 73 113 99 227 210 247 151 18 161 76 126 62 281 6 140 64 202 21 152 88 50 55 173 153 272 30 101 42 226 19 61 35 51 157 8 107 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 1.2 10 0.06 11 -0.01 12 0.12 13 0.57 14 -0.04 15 0.36 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 0.57 22 -0.15 23 -0.01 24 0.3 25 0.14 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.48 8 -0.73 9 0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 14 18 22 23 rings 6 11 12 16 17 19 20 rings 6 26 27 28 29 30 31 rings 7 1 7 9 10 11 12 13 rings 31 1 0 1 0 0 0 0 1 4