24863116 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 8 7 7 7 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 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 18 19 20 20 21 22 22 23 24 24 25 25 26 26 27 28 28 29 7 41 8 12 33 12 19 18 19 21 28 23 27 8 9 30 31 32 10 11 13 14 15 34 16 17 35 36 37 38 17 39 18 40 42 20 21 22 23 24 25 43 44 26 45 27 46 29 47 48 29 49 50 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 7 1 8 9 30 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 -3.6366 -1.0159 1.2703 2.753 3.4736 1.4768 -3.4617 -2.2226 -4.7039 -5.1275 -5.4436 0.2571 -6.291 -4.3516 -6.6071 0.4112 -7.0307 1.6942 2.4737 1.9903 3.5797 3.0248 1.2525 4.6555 3.2862 5.6891 2.4904 4.4975 5.6162 -3.3089 -2.2346 -2.2551 -1.0894 -5.13 -6.6357 -4.7411 -4.4167 -3.3018 -7.1816 -0.4128 -2.8079 -7.9363 3.6379 0.445 4.7141 4.0858 6.549 2.6528 4.3923 6.4099 1.1468 1.0848 1.4828 -0.3821 2.9901 -4.8926 1.1617 0.3255 0.6489 1.1493 -0.3452 0.6027 0.6557 2.2128 -0.8386 -0.7652 -0.3382 -1.205 0.9301 -2.6122 1.8389 -3.0581 -3.5613 1.5226 -4.4202 2.4471 -5.2883 3.8643 3.6429 2.216 -0.5822 0.0332 2.0932 -0.7642 1.0349 2.3907 3.1609 1.9264 -1.6149 -1.4589 1.4657 -0.723 -2.3702 -3.3022 0.5945 -4.7909 2.2374 -6.3603 4.7814 4.3783 -2.2718 -0.7289 -0.3375 0.0244 -0.6413 -0.6176 -0.8488 -0.489 -0.1973 1.0339 -0.838 -0.4752 1.6243 1.7394 -0.2477 -0.3782 0.9834 -0.1245 -0.0928 -0.0001 0.0596 0.8151 -0.6891 0.8734 0.9147 0.9744 0.1847 -0.5182 0.2686 -0.5951 -1.1045 0.5677 -0.8125 -1.7903 2.5827 2.7482 1.1958 1.8567 -0.7447 -0.4708 -2.6688 1.4433 1.3919 -1.3668 1.4331 1.5456 1.6035 0.2285 -1.0886 0.3327 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017B618C00000054 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.8412 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.964 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11070050 100 18130207350927573008 11135926 11 18410283744584346269 11421498 54 18202003217848237616 11488393 25 18262509287200710192 11719270 70 18337382833417466696 11763715 3 17547031636654353662 12107183 9 17766007095466207401 12597179 24 18188212108062228346 13540713 4 17896589592916277525 13785724 45 17766850424378013590 13955234 65 18409449146502756354 14028597 1 17918275337949525776 14347424 109 18267874878897445385 14565420 104 18412544348933522552 14790565 3 18265892652115119724 14849402 71 18338520742543550914 15081414 286 18124591981757512134 15183329 4 9078850562765452241 15250474 111 18201427074662605047 15927050 60 18268425905874382126 15950262 2 15766921516963474042 16126227 98 18123469646916267600 16992610 120 18191881226733104540 17913733 40 18410290345553635969 18785283 64 18337104571403457958 19315958 150 18408327692725490777 19319366 153 18343016739493180220 19377110 9 18272926129329851585 1979834 28 18114188552858508069 19841028 212 18408600358809641259 20505436 4 17917714642779756837 21033648 29 18125433370488534352 21049683 271 18189625943425901302 21365058 27 18339087115226880076 21796203 349 18051994527341528458 21927370 108 17835242247340312490 22149856 69 18261976106383308897 2260408 40 17415834700407548230 249999 5 18411135818851446322 3178227 256 18409448060392858794 32027 91 18045494223731077635 3411729 13 18343025496931223902 3421961 26 18265333906512817743 4073 2 18337961190120069155 4403749 210 17975690911412324265 5104073 3 18339366241436994961 5385378 56 18411139138718728504 563151 40 18269276944557855718 563151 74 18341060674321895891 5758199 1 18270683189543477169 613672 6 17617358603120789319 6679774 75 18040989658279580330 6691757 9 17979884389522611664 6700243 42 11748869329585242888 9658208 31 18055070132622135856 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 566.03 16.38 6.33 1.28 23.81 8.81 0.05 -11.31 4.87 -14.65 0.44 1.59 -0.41 -0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1244.072 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 84 46 92 125 222 173 56 23 229 11 116 218 234 81 161 122 174 205 175 259 51 66 236 95 137 62 32 43 238 12 244 190 115 72 193 192 182 243 219 140 252 189 31 147 207 178 58 246 146 166 170 16 22 194 136 79 221 179 233 142 157 240 159 135 8 76 144 7 209 91 251 171 120 188 96 211 181 27 108 50 36 212 85 25 18 59 255 184 129 80 93 237 155 94 247 65 131 48 104 172 139 165 176 154 126 90 185 61 208 210 45 151 262 134 67 163 87 70 213 258 254 88 187 249 52 256 15 239 101 73 64 86 223 78 83 217 117 113 186 37 248 153 214 202 68 42 145 168 13 164 100 198 215 30 39 55 47 4 225 191 3 33 121 152 103 167 201 130 44 160 216 241 26 19 110 28 228 63 53 105 226 75 177 123 69 162 245 77 235 156 253 35 71 133 89 149 230 21 242 183 106 38 97 158 127 24 119 232 261 203 98 102 260 6 29 10 1 141 206 138 148 40 20 199 200 227 41 9 114 180 99 124 196 224 74 204 109 17 128 57 54 257 60 5 111 2 150 49 34 143 132 195 231 82 169 118 112 107 250 14 197 220 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.68 10 -0.14 11 -0.15 12 0.41 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 0.31 19 0.62 2 -0.87 21 0.31 22 -0.15 23 0.16 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 0.16 29 -0.15 3 -0.62 33 0.4 34 0.15 35 0.15 39 0.15 4 -0.62 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 6 -0.62 7 0.42 8 0.37 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 donor 1 5 acceptor 1 6 acceptor 3 2 3 12 cation 3 3 4 19 cation 6 3 4 12 16 18 19 rings 6 5 21 24 26 28 29 rings 6 6 20 22 23 25 27 rings 6 9 10 11 13 15 17 rings 29 1 0 1 0 0 0 0 1 3