56639557 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 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 20 21 22 22 22 23 25 25 26 26 27 27 28 20 23 15 24 7 10 13 12 15 42 19 24 49 8 12 29 9 30 31 11 32 33 11 34 35 36 37 38 39 14 40 41 43 44 45 16 17 18 19 46 21 47 20 21 48 23 24 25 26 27 50 28 51 28 52 53 1 1 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 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 7 4 8 12 29 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 4.2551 -1.9762 4.9215 -5.8901 -2.5072 2.9844 -4.4286 -4.0328 -4.4937 -6.3264 -5.9835 -3.9412 -6.322 -7.8287 -1.6056 -0.1903 0.7541 0.2246 2.1242 2.5437 1.5843 4.7628 4.8277 4.2457 5.2565 5.382 5.7985 5.8613 -3.9064 -4.4666 -2.9455 -4.2779 -3.9369 -7.413 -5.8771 -6.2876 -6.5479 -4.3948 -4.1739 -6.0626 -5.8422 -2.1638 -8.1957 -8.3398 -8.1372 0.4256 -0.4676 1.8866 2.5877 5.2193 5.4469 6.1734 6.2856 -1.0981 -2.0361 -1.0168 0.3146 -0.8501 -1.2343 0.3381 1.6148 2.8769 1.5084 2.7978 -0.8751 -0.8866 -0.9323 -1.4396 -1.3073 -1.336 -1.1487 -1.1794 -1.0617 -1.039 0.3838 0.3133 -0.7041 1.5189 1.3841 2.581 2.5136 0.3473 1.5956 1.6782 3.7587 2.9915 1.5296 1.5282 3.6636 2.8448 -0.8972 -1.8204 -1.7854 -0.9672 -0.3292 -0.2597 -0.7002 -1.9421 -1.4541 -1.1557 -0.9615 -1.6925 1.5917 1.3532 3.4573 3.3372 -1.5655 0.8427 2.5727 0.1455 -1.0779 1.3818 -0.0942 -0.8632 -0.1459 0.8913 0.149 -0.8993 0.8662 1.0148 -0.1841 -0.4907 0.5348 -1.8066 0.2634 -1.0692 -2.0957 0.7309 -0.6622 1.5901 1.3942 -1.3793 0.6719 -0.7155 0.8736 -1.872 -0.9859 -0.7592 0.7921 1.0184 1.8932 0.7483 -0.791 -1.8967 -0.4032 0.3003 1.8493 -1.8775 1.796 0.074 1.3096 1.5666 -2.6432 -3.1384 2.1997 2.4788 -2.465 1.1922 -1.282 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0360404500000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.6102 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18410576202061496739 10554248 39 17059775503403428007 11135609 201 18338512053207103754 11796584 16 9223225222278022957 11991303 11 17274821402221504063 12422481 6 16660917768949144126 12596602 18 17603580812202204681 12661589 4 8862641500361409828 12778500 126 18335134273000490466 13782708 43 11674881100070299447 14211702 104 8502364542768376445 14347332 77 10951780667644910698 14739800 52 18336254722050768824 14848178 5 7997972388156046860 14951699 99 18260835925056027060 15183329 4 13254794625277468945 15188451 53 7853588889462825764 15238133 3 18342163471974199402 15475509 35 11458421358417753948 15510800 12 11819261244732010816 16067690 210 18113613448200834865 17857418 61 9439405735111373524 19377110 9 17821730546298140855 19958102 18 11023822826182365041 20567600 234 17458062707133946884 20567600 247 10015592709520796820 20691028 202 17845095069878810289 20775438 99 12103264029066560684 21033648 29 17703501199171964446 21302155 148 18412260610556902701 21315764 119 10375878467770286049 21641784 216 16199879379400600945 22122407 14 18263364853498080576 23559900 14 18200877254144658830 249057 25 18196624424313532358 25122255 55 8358254852350639349 2748736 6 18270672078869270917 2838139 119 18201990045499512140 2916195 48 18412829071221863991 29717793 49 12463575079914530754 34797466 226 18060147543394211983 3663271 9 17894911819723499955 3680242 22 18114178601677680644 439807 62 9151185246143377024 44249763 50 17703215334184620574 44317340 157 17561085778325253167 5104073 3 17676200286583400994 59682541 52 14836409094682787644 8863177 126 11819285446492525272 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.39 20.44 2.8 1.8 20.01 2.25 -0.26 11.98 -5.2 0.48 0.17 -2.44 -0.57 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1175.497 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 5 226 39 48 132 231 16 107 100 105 230 232 26 166 35 215 87 214 149 13 208 9 173 137 163 162 150 156 229 71 75 50 127 78 112 70 157 40 209 147 237 152 130 21 60 183 108 27 196 56 160 17 138 53 61 211 102 63 188 44 118 204 151 164 185 219 114 141 191 187 145 234 184 82 73 169 12 115 14 192 180 165 96 210 178 101 233 125 64 227 217 92 77 99 135 47 74 109 146 174 207 79 11 33 143 46 116 36 30 119 182 212 90 49 176 55 203 19 81 206 104 134 43 68 97 189 131 193 168 1 88 216 98 139 120 18 37 140 2 45 220 80 110 181 239 103 54 179 148 41 194 20 153 201 4 121 86 158 172 235 205 197 144 8 22 67 28 126 136 93 113 170 89 124 177 85 32 167 238 236 6 57 142 186 129 51 200 72 52 91 213 25 23 58 224 42 117 7 133 175 24 31 83 76 222 62 161 38 195 10 29 66 221 122 65 15 95 155 154 128 3 218 69 159 94 171 198 223 106 225 228 190 199 84 111 123 59 202 34 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 10 0.27 12 0.3 13 0.27 15 0.54 16 0.09 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 0.1 21 -0.15 22 0.09 23 0.1 24 0.54 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.81 42 0.37 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.55 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 16 17 18 19 20 21 rings 6 22 23 25 26 27 28 rings 6 4 7 8 9 10 11 rings 7 1 6 19 20 22 23 24 rings 28 1 0 1 0 0 0 0 1 4