43268211 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 35 8 8 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 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 20 20 16 6 8 14 20 5 6 21 22 7 23 24 25 26 10 11 9 12 13 16 17 27 18 28 15 29 14 30 15 31 32 33 19 34 19 35 36 37 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 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 1.6166 0.6856 5.8851 -1.6192 -2.6716 -0.2284 -4.0265 1.9757 2.5517 -4.8951 -4.4252 2.7135 3.8656 4.6034 4.0274 1.7764 -6.1626 -5.6925 -6.5612 6.5812 -1.8928 -1.5924 -2.3711 -2.7082 -0.2242 0.0603 -4.5957 -3.757 2.28 4.3235 4.5435 0.7648 2.2662 -6.8388 -6.0028 -7.5479 7.5843 6.1066 6.707 -3.3294 -0.0681 0.3206 0.2929 1.2922 0.9086 0.6784 0.0157 -1.0387 0.7101 0.0729 1.1726 -0.9365 0.2202 1.2747 -2.2836 0.1362 -0.5011 -0.4694 1.5316 -0.0882 -0.5893 1.6939 2.1575 1.7631 1.2601 1.1772 0.0398 1.9983 -1.7536 2.2002 -2.0654 -2.9286 0.1603 -0.9731 -0.9166 1.439 2.3942 1.6738 -1.1686 -0.9804 0.8359 -0.4388 0.0571 -0.5008 0.165 -0.5246 0.1838 -0.9259 1.3566 -0.7761 0.6408 0.3894 -0.319 0.4633 -0.8254 1.4572 0.3663 0.5444 -1.4314 0.2143 1.0336 -0.6174 -1.1871 0.4983 -1.8605 2.213 -1.3339 1.1931 -0.5507 0.8183 1.199 -1.6749 2.3849 0.4447 0.9735 1.0244 -0.5343 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0294387300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.3158 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040710411984453728 10670039 82 13470416534843819955 10673678 19 13972825308392926600 10835480 77 18261103033747298317 11315181 36 17603588543439112989 11421498 54 17703231711185084202 11595378 159 16845015589879350323 11719270 70 18186516596966228802 11724838 91 18411415158986577596 11796584 16 13695592139451071136 12107183 9 17478620005830081945 12236239 1 17917710184324193029 12516196 113 18408885140119385165 12596602 18 17561086886833062291 13631057 29 17845362423087474023 13911882 115 18337682931346258979 14341114 328 17918272039140029619 146900 427 17988923379228050001 14848160 23 17603585236029055689 14863182 85 18337684031253344294 14933364 13 13110966439822378137 15183329 4 9655584002140915905 15788980 27 15068628184284400693 16990366 60 17975415716137678242 17834072 8 9511463320685993409 18006028 8 10737280243560648562 19377110 9 18131355185374879097 19489759 90 16153705419379851237 20645477 70 18335421219016781303 20735858 18 18334853931304510048 21054139 6 18201708609161865311 21197605 99 18262809599994464123 21315763 178 18131070416353443765 21365058 27 17775007911903856430 21521721 280 18201438121027859320 21623969 137 18335423465210791267 21792961 116 12750968766963041612 22079108 93 18342450474452623784 22224240 67 18410849993236122432 23402539 116 15791728611892881901 23559900 14 17676766565653668253 239999 70 18260836960027289110 26918003 58 17748826315258451613 29717793 49 11891329829632875208 33824 294 18334575703043766446 4340502 62 18412826893362299414 465052 167 17821446846739094626 5104073 3 18263364681424835425 5283173 99 17385996223094452765 542803 24 15123789578627075733 559249 180 15647051578055373825 5758199 1 18131351938284664040 59682541 35 18338797930667919657 59755656 520 17489863851942619318 7471813 234 12396304750919540134 9971528 1 11674885519433651798 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.79 17.25 2.18 1.18 11.2 2.44 0.11 -4.84 4.26 -2.92 -0.57 0.83 0.19 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 832.506 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 83 170 40 178 222 52 5 98 105 197 212 50 109 202 216 44 135 54 196 200 36 162 205 201 195 42 72 199 55 194 182 157 21 206 24 129 65 159 189 139 121 214 154 15 181 192 177 93 73 3 174 190 56 204 6 185 141 75 110 33 71 150 16 218 82 68 191 47 127 166 57 153 215 221 133 134 80 87 66 180 74 156 125 78 132 118 94 46 2 144 17 213 198 35 9 85 97 165 115 102 27 62 13 123 184 108 18 140 176 119 124 186 120 81 49 37 161 209 207 188 14 169 136 164 112 63 175 130 145 67 187 31 20 95 116 208 219 19 7 60 59 114 34 99 138 4 128 179 8 26 61 171 155 168 183 10 173 90 70 23 101 111 84 30 107 77 12 143 106 210 96 126 41 39 203 211 100 92 172 89 220 48 152 29 142 69 117 149 32 51 43 151 64 53 160 103 28 79 217 25 193 147 88 38 45 86 146 76 148 137 104 58 167 11 122 22 91 113 158 163 131 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 0.37 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 5 0.14 6 0.28 7 -0.14 8 0.08 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 6 7 10 11 17 18 19 rings 6 8 9 12 13 14 15 rings 20 0 0 0 0 0 0 0 1 1