3025920 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 16 8 8 7 7 7 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 4 4 5 5 6 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 2 3 4 10 7 9 8 9 9 26 27 8 11 12 13 14 15 20 16 21 17 22 18 23 16 24 25 19 28 19 29 30 2 2 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 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 0.7249 0.3577 1.1975 -0.6274 -2.0932 -0.1512 -1.6089 -2.5121 -0.9614 1.9978 -1.7791 -3.6588 2.8404 2.1151 -2.9257 -3.8501 3.8408 3.1154 3.9783 -1.0739 -4.3829 2.7492 1.4518 -3.0975 -4.7313 -0.3831 0.713 4.512 3.2222 4.7569 -0.6308 0.3112 -1.9776 -0.768 -1.6291 -2.9136 0.1804 -0.3808 -1.8293 0.1088 1.4423 0.346 -0.7091 1.4847 2.1518 1.615 -0.1276 2.066 1.2598 1.9001 -0.062 -1.7901 2.1287 3.1421 2.1912 -3.7098 -2.9992 -0.7551 3.1465 1.7126 -1.3023 -2.3594 -1.6325 -0.3397 1.0921 0.5088 -0.206 0.6926 0.4548 -0.3119 -0.7764 1.0549 0.4147 -0.2913 -0.4046 0.4945 1.1938 0.4877 1.2301 -1.4563 1.7529 0.4045 -0.8593 -0.8191 0.7654 1.0943 -0.0142 1.7729 0.517 1.8371 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E2C0000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.4485 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.569 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 16103317742998523616 11370993 70 18335692819552312241 11640471 11 16200156464878490488 12077114 3 18408879642149614360 12251169 10 18187362159972860680 12363563 72 12829474978900620248 12633257 1 18333723611712932672 12892183 10 18040713688447979704 13004483 165 17765697410469582406 13134695 92 17556873420683529630 13571099 52 18272933791118763431 14787075 74 18201437021695494905 15209289 33 17022615365139016696 15775835 57 16845567625951775768 16945 1 18189617322719409238 17349148 13 17603873316966245267 17804303 29 18115314362686834614 1813 80 15285923499145846458 18186145 218 18057901168366677739 19049666 15 18049729511844186813 19765921 60 15123511389115756511 19862831 5 13542469747698568040 20361792 2 14418126340182772206 20871999 31 10663824070310138345 21475661 188 18196365914527290873 21524375 3 18272643567209216247 21713013 43 9079122175969308808 21731228 192 18411976975015930586 21731516 1 13984657057891767804 21756936 100 17981601882504246600 23175994 123 17699311892356000974 23382010 3 14404886012312709078 23402539 116 18196643206706716599 23419403 2 16595597818984233431 23557571 272 18267888222775277639 23559900 14 18264508220625017846 27216 239 17986101036032876920 2748010 2 18190199922454190935 3082319 5 11023839383006770192 351380 180 18411410692331684169 4340502 62 18338804416939006697 474 4 18202000976128100369 49207404 50 18337686255898288161 58807428 26 18187931642735024691 7097593 13 18040988570929446184 7364860 26 17977105656839487419 90316 7 17530682104485508221 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 368.18 6.86 2.48 1.46 1.18 0.62 0.58 -3.94 -3.29 -0.37 -0.14 0.35 0.2 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 804.419 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 200.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 1.29 10 -0.01 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.4 28 0.15 29 0.15 3 -0.65 30 0.15 4 0.32 5 -0.57 6 -0.88 7 -0.15 8 0.23 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 6 donor 5 4 5 7 8 9 rings 6 10 13 14 17 18 19 rings 6 7 8 11 12 15 16 rings 19 0 0 0 0 0 0 0 1 2