56642888 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 16 9 9 9 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 7 7 7 8 9 9 9 10 10 11 11 12 13 16 16 16 17 17 17 19 19 20 21 21 22 12 13 14 14 14 15 11 13 8 15 26 18 18 31 32 20 22 12 14 15 16 23 24 25 18 19 20 21 27 28 22 29 30 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 8 -1 7 18 17 9 2 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 2.353 2.4833 4.4858 4.1611 0.6921 4.4544 -0.2571 -1.5115 -2.3856 -5.3795 3.3738 2.1523 4.0348 3.6209 0.8012 4.9083 -3.8699 -2.5331 -4.9002 -4.1587 -6.1698 -6.3558 4.8751 4.6087 5.9482 -0.1276 -4.7407 -3.407 -6.9871 -7.327 -3.1879 -1.4796 -2.0326 2.41 2.2573 1.8804 1.4251 -0.64 -0.5664 -0.0704 -2.1826 1.2399 0.2202 -0.3509 -1.8536 1.6471 0.2598 -3.0444 -0.2995 -0.8551 -0.7342 0.6809 -0.1829 0.7921 -3.4911 -3.8009 -2.7724 -1.5252 -1.4866 1.0632 -0.5032 1.2543 -2.7769 -2.6199 0.5123 -0.3008 0.5325 -1.5785 0.714 -0.0595 0.0117 0.1016 -0.643 0.9972 -0.047 0.2426 0.2218 -0.3397 0.341 0.3005 -0.0966 -0.212 -0.923 0.839 -0.7905 0.1762 1.2995 -0.432 0.0919 -0.2853 -1.69 1.5229 -1.4264 0.319 -0.8234 -0.7549 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03604D4800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.7194 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18120933902994183482 10595046 47 18342453794361921927 10912923 1 18131353012153036635 11405975 8 18407760347823592363 12107183 9 17909553857146234113 12236239 1 18272930510270222923 12616971 3 18343014472103914823 12788726 201 17632307739547764857 13073987 5 18341895225306836675 13167372 99 18341897329846450273 13167823 11 18341889701905534527 13533116 47 18410573972266549259 13785724 45 17693663619135296671 14170010 4 18335136484766359346 14528608 73 18342739654226058709 14848160 23 13255078312304722973 15081414 286 18041000660772417460 15183329 4 18131636673257661789 15196674 1 18412261761692338987 15250474 111 18129647695288823527 15475509 35 14764076597759104718 1577012 14 18273215296935854449 17834072 33 18342454868082763823 17844677 252 18260549970586604397 17980427 26 17842534513382394316 19489759 90 16343698799571550035 20612939 158 18335140886158304334 20645477 70 18410291402353227278 21033648 29 17168132426340245503 221357 26 18260544481090807957 2303208 19 17167872941511895611 23081809 10 18202843258423075567 23402539 116 17775276137422799157 23402655 69 18340206396441328652 23522609 53 17986697994302668025 23559900 14 18410007745665051282 2838139 119 18192424174896948085 29717793 49 18060420192218371399 300161 21 18272083937291953457 3004659 81 18271808991003402742 34797466 226 15984824895323337873 4073 2 18114748247147604211 474 4 18042125512838724676 5104073 3 18335419101460904291 5281201 14 18041275487371290660 542803 24 18202283611141197389 543358 83 18411700997755646770 633830 44 17968090958144586459 7164475 11 18341052896215776208 8272917 22 18410295804805365134 90127 26 17603302622949393133 9971528 1 18113617889032747909 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 404 15.33 2.54 0.9 15.44 0.08 -0.1 0 -0.72 -4.8 -0.1 0.31 -0.19 -1.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 851.601 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.1 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 2 6 11 9 19 3 21 16 14 18 7 10 4 20 13 15 1 17 12 5 8 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 10 -0.62 11 0.05 12 -0.05 13 0.2 14 1.2 15 0.71 16 0.18 17 0.09 18 0.41 19 -0.15 2 -0.34 20 0.16 21 -0.15 22 0.16 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.4 32 0.4 4 -0.34 5 -0.57 6 -0.57 7 -0.37 8 -0.51 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 10 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 donor 3 8 9 18 cation 5 1 6 11 12 13 rings 6 10 17 19 20 21 22 rings 22 0 0 0 1 1 0 0 1 4