68118822 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 54 55 56 57 58 16 8 8 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 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 1 1 1 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 16 16 16 17 17 17 20 21 21 22 22 23 23 23 24 24 25 25 26 26 26 27 28 29 29 29 30 30 30 31 31 31 11 14 15 18 23 19 42 18 19 20 11 13 15 12 20 40 21 46 47 12 32 15 18 14 19 33 16 17 34 35 36 37 38 39 21 22 41 24 25 43 44 45 27 48 28 49 27 28 29 50 51 30 31 52 53 54 55 56 57 58 1 1 2 1 1 1 1 2 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 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 11 1 8 12 32 1 1 12 9 11 15 18 3 1 13 8 19 14 33 2 1 21 10 20 22 41 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 54 55 56 57 58 -0.3815 -3.1642 -2.7212 -3.8639 -3.0066 -4.7111 0.3145 -2.7295 -0.5204 2.2719 -1.8624 -1.8158 -2.4868 -1.4145 -2.7269 -1.9701 -0.5303 -2.5792 -3.8051 0.4514 1.7201 2.7062 -3.417 3.133 3.1872 4.5217 4.0407 4.0949 5.4896 4.9292 6.8459 -2.3601 -2.1238 -1.1633 -2.6242 -2.5531 0.2769 -1.1185 -0.0725 -0.3018 1.4471 -4.7222 -3.4585 -2.8795 -4.439 3.088 1.5928 2.7661 2.8709 4.3619 4.4565 5.6954 5.6246 3.973 4.7642 7.2697 7.561 6.756 1.0817 -0.4242 -2.5458 3.7838 -3.2966 2.5035 -2.7224 0.687 -1.4973 -3.7551 0.0083 -1.1787 2.0827 2.5924 -0.3287 3.1012 3.6632 -2.4586 2.7853 -2.2557 -2.4316 -1.3165 -3.7002 -0.4871 -1.1182 0.7383 0.5402 -0.0908 1.8389 2.8845 1.3163 -0.1327 2.1188 3.3455 2.369 4.0185 3.9769 4.5553 3.3103 -1.1452 -2.43 4.2577 -3.6401 -4.6106 -3.7167 -3.9251 -4.4729 -0.6288 -1.7548 1.1776 0.0454 2.3728 3.7244 3.2819 2.4624 0.5867 2.1399 0.831 0.8728 -2.193 1.6044 -1.3064 -0.5479 0.3786 1.0164 -0.1566 -0.7659 -0.6366 0.811 -0.161 -0.4605 0.5264 -1.0686 1.8636 -0.1153 0.2458 -0.3916 -0.1133 -0.9407 -0.6613 2.0871 -1.6985 0.633 -0.1473 -1.4415 0.89 0.1279 1.1106 0.6384 1.7742 -1.497 2.5651 2.3497 1.7217 0.557 -0.3586 -1.0468 -1.6951 -2.0035 -1.2768 3.1778 1.8056 1.697 -1.2239 -0.8885 -2.7115 1.4547 -2.261 1.9054 -0.81 1.2151 0.7522 2.1077 -0.0606 0.7395 1.6163 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040F692600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.7108 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 74.835 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18343305847075077692 10670039 82 18265632038385637420 10675989 125 17763737694175630632 10764073 3 10411475234361287161 11135609 187 18269265777907311841 12107183 9 18118670034264225426 12596602 18 17387683032981958984 12788726 201 17971774395301925402 13402501 40 18057884852197734544 13726171 33 18340773727710617216 13965767 371 17823130125873873134 14363568 33 17619072071543241841 14468879 13 18262808371358919856 14725015 67 18192989554941340378 14787075 74 18267586806818916405 14790565 3 17839466588130858225 20715895 44 18192702341799177300 20764821 26 17331396987924599580 21033648 144 18260538992771268518 21049683 118 17677894522585452641 21133410 221 16624017317825965816 21344244 78 15521512247682445225 22393880 68 18342464708068974366 22749437 52 18337390444420944062 22956985 138 16384808787129911946 23227448 37 18411982433935389589 23559900 14 18127407839805067982 392239 28 18268435818278326546 469060 322 18192736624201397066 508706 21 18410853291724111132 5309563 4 17977667837761595883 6036956 94 17905319976997226300 7288768 16 18113902623873714379 9981440 41 18410851075563256194 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 591.66 11.01 5.39 1.59 15.05 0.21 0.05 5.91 0.92 -5.19 1 -0.71 -0.32 2.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1238.13 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 136 62 264 51 102 272 262 101 100 46 71 103 198 94 152 110 84 246 209 244 250 199 224 85 229 43 261 138 222 36 73 187 237 258 89 268 233 76 196 137 91 148 249 107 8 144 141 31 217 27 64 90 126 190 40 32 263 238 58 171 33 108 30 52 270 99 180 216 231 205 67 157 271 215 127 239 68 223 158 122 213 128 47 56 60 274 24 235 77 269 257 154 81 129 234 114 131 227 255 226 22 26 202 214 236 242 66 201 206 19 245 251 194 174 207 123 98 48 204 212 23 143 65 179 104 14 166 177 115 10 139 189 53 266 49 95 146 197 105 203 25 219 149 134 119 38 191 185 150 133 220 218 221 211 168 37 61 248 181 17 243 163 70 225 254 111 200 28 192 44 173 247 259 72 208 230 106 9 252 155 78 265 34 241 113 18 140 57 83 42 59 12 96 147 88 193 6 176 5 175 130 120 145 172 132 75 267 159 13 188 55 21 256 184 232 162 29 210 165 167 92 54 151 156 39 153 2 79 35 93 4 87 97 161 125 260 86 16 169 195 82 45 142 3 112 183 240 253 164 186 41 80 20 117 15 273 178 7 74 11 228 124 116 118 135 170 50 160 121 63 109 69 182 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.45 10 -0.99 11 0.44 12 0.33 13 0.36 14 0.23 15 0.58 18 0.67 19 0.66 2 -0.57 20 0.57 21 0.47 22 -0.14 23 0.28 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 0.14 3 -0.43 4 -0.65 40 0.37 42 0.5 46 0.36 47 0.36 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.57 7 -0.57 8 -0.59 9 -0.65 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 10 cation 1 10 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 14 16 17 hydrophobe 3 29 30 31 hydrophobe 3 4 6 19 anion 4 8 11 12 15 rings 6 22 24 25 26 27 28 rings 7 1 8 11 12 13 14 15 rings 31 4 2 2 0 0 0 0 1 2