51198811 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 16 8 8 8 8 7 7 7 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 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 13 13 13 14 15 15 15 17 17 17 18 19 19 20 20 21 22 23 24 24 24 25 25 25 26 26 26 16 18 11 12 21 25 22 26 9 12 28 11 17 34 14 16 11 13 27 12 14 29 30 31 32 33 18 16 19 20 24 35 36 37 21 38 23 39 22 23 40 41 42 43 44 45 46 47 48 49 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 9 6 11 13 27 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 -1.9584 3.8462 3.2548 -3.1591 -5.7842 2.9356 5.8111 -0.505 3.8952 1.6397 4.4897 2.692 3.2541 0.2427 -2.7383 -1.6825 6.583 -0.3759 -2.4411 -4.0557 -3.4615 -4.7788 -5.076 6.2633 -1.7883 -7.1024 4.6883 2.3939 1.6783 1.901 2.8244 3.9883 2.4476 6.2589 6.3718 7.641 0.0106 -1.4017 -4.3573 -6.076 6.4615 5.2103 6.8754 -1.4131 -1.1669 -1.7317 -7.1887 -7.4362 -7.7737 3.2371 -1.6435 2.9778 -2.9289 -2.115 0.8362 -1.2316 1.4767 0.1721 2.6367 -0.9877 2.2033 -0.3185 2.633 0.6975 1.6793 -2.3073 3.6942 -0.6589 1.1059 -1.6071 -1.1988 0.1577 -3.6339 -3.2622 -1.6139 0.8884 0.27 1.9944 3.6456 0.5138 -0.8242 -1.0317 -0.6536 -2.3586 -2.0611 4.6843 -0.9285 2.1456 0.5469 -3.595 -3.9023 -4.4313 -2.8536 -2.977 -4.3527 -1.1051 -0.9864 -2.4783 0.5344 -0.9614 0.6399 -0.2386 0.1767 -0.199 0.2026 -0.6782 0.6433 -1.132 -0.1447 -0.1295 1.9321 -0.5699 -0.0516 -0.1301 -0.3745 0.0569 -0.1838 0.1568 -0.1077 0.1005 0.2326 0.2829 -0.449 0.3912 0.889 -0.8462 -2.0202 -1.4742 2.4996 2.5681 1.7265 0.9076 -1.4478 -0.2415 0.2531 -0.3397 0.2406 0.3899 1.3593 0.1489 -0.1496 -1.3936 0.4068 -0.5315 1.3574 -0.4422 0.4266 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030D3B5B00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.9691 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135926 11 18121490530106944548 117089 54 18337402560318867090 11756154 67 18409452453627691254 12107183 9 18340779135179814025 13402501 40 18271808965286606614 13533116 47 18267304407923545009 13551218 46 18338237184718392839 1361 87 17604163604572568947 13911852 28 18411979200162554221 14117953 113 18339641123348554565 14251740 57 18410570729793406248 14251751 18 18341613685831698464 14420673 8 18337113367448747683 14866123 147 18196657302689285257 15042514 8 18411139100344182109 15250474 111 17835798978006158223 15352361 1 18410012126462796388 16120349 21 18340215081393150833 17492 89 18410574002416216572 1813 80 17240756341628357637 20775530 9 18337659871856211600 21130935 74 18268715086137901275 21279426 13 18261382365698546661 21682296 61 18408609175801811427 23559900 14 18411411825897582360 3004659 81 18186517730494644845 3680242 22 18267597960595841523 463206 1 18119246422278213257 5104073 3 18131638889192385377 56633871 153 18342455967389105207 6138700 20 18408604743443144939 7970288 3 18408885114154493518 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 500.5 15.88 5.01 0.94 6.88 0.72 0.22 -18.41 1.65 1.47 -0.35 0.74 0.14 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1027.927 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.2 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 3 137 141 69 191 158 146 102 88 47 229 21 37 216 239 189 223 266 80 264 43 172 153 41 18 143 64 51 81 74 226 94 75 214 110 268 100 163 265 86 42 206 175 157 113 195 97 63 136 127 249 28 132 54 253 240 71 212 187 174 176 90 33 2 167 151 79 198 29 160 182 269 199 16 250 89 162 192 236 11 130 147 251 108 138 241 225 133 181 7 173 44 234 99 126 27 58 255 190 245 165 22 26 139 98 142 31 145 188 121 67 93 235 30 267 66 38 103 219 78 111 254 40 131 128 154 107 150 252 122 101 123 61 246 76 149 48 62 115 20 263 248 124 180 161 50 184 256 114 272 46 116 166 243 9 193 84 275 144 23 118 49 87 217 270 55 218 231 83 65 120 170 200 260 220 72 19 205 221 91 52 70 4 273 13 25 247 207 53 68 168 34 92 208 244 155 15 209 60 259 109 39 169 210 85 257 197 179 57 224 14 213 12 95 185 211 104 152 271 156 202 201 56 96 45 238 215 106 17 129 186 222 10 134 59 140 36 228 261 203 82 148 135 233 117 159 119 6 194 112 237 204 171 258 164 77 227 242 196 125 32 35 105 230 5 24 1 232 73 183 177 8 274 262 178 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.08 10 0.24 11 0.57 12 0.57 14 0.05 15 0.05 16 0.33 17 0.3 18 -0.11 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 0.08 23 -0.15 25 0.28 26 0.28 28 0.37 3 -0.57 34 0.37 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.36 6 -0.73 7 -0.73 8 -0.57 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 8 14 16 18 rings 6 15 19 20 21 22 23 rings 26 1 0 1 0 0 0 0 1 4