311494 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 17 8 8 8 8 8 7 7 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 5 -1 8 1 1 2 2 3 3 4 5 6 7 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 19 19 20 20 22 22 23 24 18 11 15 12 21 21 8 8 9 21 31 22 10 13 14 16 12 25 26 27 28 17 29 18 30 19 20 32 33 34 18 35 23 36 24 37 23 24 38 39 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 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 32 33 34 35 36 37 38 39 8.055 -2.0469 0.564 2.574 -7.2417 -6.4859 2.4231 -6.3897 3.7503 4.0679 -1.594 -0.0994 4.7641 5.399 -3.115 3.0023 6.0953 6.4126 -4.0675 -3.2354 1.9285 -5.2828 -5.155 -4.3227 -1.7615 -2.1159 0.2635 0.1196 4.6026 5.6497 1.7149 2.3085 2.4494 3.4213 6.8759 -4.0211 -2.4896 -5.887 -4.3893 -1.5332 1.7359 1.4948 2.5567 -1.2466 -2.6831 0.2261 -1.6007 -0.2051 -1.5605 2.546 2.7632 0.7394 -1.9715 0.9154 -2.5939 0.3285 -1.027 1.2936 -0.2876 1.5249 -0.7503 0.4581 -1.1231 2.054 3.5086 3.4033 3.2299 1.8051 -3.0276 -0.4926 -2.5769 -2.4257 -3.6049 1.0746 2.2386 -0.5814 0.7836 -2.0568 -0.1252 -0.7736 0.2199 -0.0308 1.0987 -0.3793 0.1787 0.2482 0.1089 0.1986 0.3043 0.1662 -0.0526 0.1259 -0.5224 0.371 -0.125 -0.0359 0.4173 -1.209 0.108 -0.0121 0.6731 -0.953 1.2712 0.2804 0.9778 -0.8012 -0.1299 0.1951 0.2964 -0.4761 1.3012 0.424 -0.251 0.9498 -1.9421 1.408 -1.5055 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004C0C600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.3358 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18412268337065274932 11089746 13 8718537303618060368 117089 54 18119255201851808267 11963148 33 18336820884835724690 12107183 9 18270692970117888697 12166972 35 17967535670892648612 12592606 108 18341046402915944351 12596602 18 17561081427533866920 12633257 1 15769770303829617137 12760667 363 18343014498290378565 13103583 49 17847067670694848385 13402501 40 18335422378452502115 13533116 47 18341050838747034961 13631057 29 18410854322510643160 13685833 64 18409730681387268017 13690498 29 18113611271094955789 14123256 34 18410858762968574919 14251764 30 18410291436965751081 14420673 8 18410295835423939571 14931854 50 17894904122905202643 15183329 4 17967813838660333770 15510800 12 17895482552448046291 15537594 2 18272365395041342174 16110190 28 18131067155766339277 17134984 74 17312820498317876098 17492 89 18194681463108904150 17780758 139 17917992737823290857 19246450 95 18129118753719213593 20028762 73 18341612595053112094 20165401 70 18196933499694878279 21054139 6 18260830342189275418 21197605 99 18413108373272586062 21267235 1 18410859866822779220 21774942 28 12180109961340499406 22149856 69 18272376352104560968 22950370 63 18412263921686439929 23424784 1240 18130231441510457974 23522609 53 18122659177438674941 23569917 315 18265618681433725634 25269216 80 16298387964140350685 2748736 6 9007062344311454479 3004659 81 18113614599135427472 351380 3 18412542106733642908 4107672 100 17604422999903191021 439807 62 18333731303898885775 4461854 278 17989212572404404278 46194498 28 17386283306691771228 465052 167 18272653446193361516 474113 269 18058719347807297279 5104073 3 17988925582831798385 54039377 194 18411141325115577710 59682541 35 18272641373509609288 59682541 52 13623798398539679480 636775 8 18341339903679836422 6431902 208 18409728443661918415 7970288 3 18410571803709316259 999808 66 18187937200713011907 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 456.47 21.63 3.06 0.82 1.65 0.44 -0.07 -16.48 1.28 -1.04 0.17 -0.86 -0.1 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 956.603 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 128 152 31 198 85 2 117 229 288 137 285 242 114 47 90 263 52 84 240 245 130 129 13 283 258 190 251 123 215 221 72 225 255 259 193 227 122 150 262 39 252 248 246 95 10 247 212 206 124 238 151 181 166 8 116 74 100 277 132 223 87 182 34 264 69 146 94 64 162 256 126 3 112 183 230 163 75 66 4 208 234 133 80 141 266 167 109 204 22 54 191 287 278 184 187 218 18 249 136 155 148 156 125 24 197 89 273 19 58 172 134 127 96 145 203 49 107 62 73 160 165 173 115 284 108 186 241 26 161 175 171 257 40 202 149 92 261 228 179 254 180 219 164 194 38 201 244 253 220 43 81 36 281 217 222 14 211 213 239 147 279 143 41 144 207 60 260 50 7 16 57 6 45 195 118 214 102 71 170 78 65 9 120 272 83 44 79 111 20 188 37 70 63 216 157 174 275 91 189 101 30 140 59 200 177 56 168 154 138 176 93 235 158 119 185 42 33 86 105 121 77 55 51 196 271 21 169 61 270 12 99 32 135 265 233 27 159 82 286 236 280 25 250 28 205 274 267 48 131 269 276 268 88 97 104 17 106 226 5 142 113 46 192 224 98 178 53 210 15 209 243 67 23 237 35 139 282 199 231 68 232 76 29 103 153 11 110 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.18 10 -0.14 11 0.28 12 0.28 13 -0.15 14 -0.15 15 0.08 16 0.14 17 -0.15 18 0.18 19 -0.15 2 -0.36 20 -0.15 21 0.78 22 0.13 23 -0.15 24 -0.15 29 0.15 3 -0.43 30 0.15 31 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.52 6 -0.52 7 -0.55 8 0.91 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 6 15 19 20 22 23 24 rings 6 9 10 13 14 17 18 rings 24 0 0 0 0 0 0 0 1 2