53811803 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 8 7 7 7 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 2 2 2 3 3 3 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 15 16 17 17 17 18 18 18 15 4 5 24 6 18 30 8 9 10 12 13 11 14 17 11 15 12 20 13 21 19 22 23 16 25 16 26 27 28 29 31 32 33 2 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 4 -1 2 8 11 15 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 -1.4717 0.0043 5.4862 -0.8302 1.3778 4.1068 -4.3345 -2.028 1.8903 2.2299 -3.1113 3.2547 3.5942 -4.6313 -2.3486 -3.7267 -5.4699 6.0082 -2.8776 1.2564 1.8425 3.6246 4.2472 -0.286 -5.6451 -3.9727 -5.1673 -6.2941 -5.8452 6.0698 5.5167 5.9052 7.0769 1.9808 0.5333 -0.2204 -0.52 0.3445 -0.0307 -0.9212 -0.255 -0.9449 1.4464 -1.2632 -1.1324 1.2587 0.4179 1.131 1.4015 -1.9013 -1.325 -2.2609 -1.8258 2.4562 -2.1489 2.1257 1.4535 0.621 2.3944 -2.8875 -1.5517 -2.0318 0.6061 -1.4215 -2.265 -1.1734 -0.1956 0.634 -0.2497 0.7134 0.4146 -0.0266 -0.1251 0.3087 0.2713 0.3373 0.3068 0.0506 0.1167 -0.5946 -0.184 -0.6357 -0.1487 -0.9935 0.6604 0.3269 0.446 -0.0488 0.0578 0.9442 -0.9282 -0.9913 0.2201 0.4826 -1.1695 -0.1688 -1.9673 -0.4423 -1.1765 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03351A5B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 76.4364 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.526 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17676488358418589160 11089746 13 13551192221113616886 117890 112 8286210452336167567 12616971 3 14908178680998157193 12916754 54 18342741840211607065 13167823 11 18412822495073149639 13288520 33 18413109459466236607 13668630 136 17775289373700187798 13862211 1 18411983525664386002 14251718 22 18334295379260319774 14350574 20 18411703200810034554 14576447 43 18408321073542830954 15196674 1 18409447007276739801 15788980 27 16917347021983356136 15961568 22 17604427543641421932 17834072 33 18334576854189570764 17844677 252 18341337755225743945 17870717 6 18410018706189144255 1813 80 14908186365090444856 18186145 218 17894900837355122937 18681886 176 18410570717530704144 200 152 17989205945042051073 20300324 65 18335420166786612873 20374829 77 18409163303148380793 20645477 70 18272655653848664910 20871999 31 18186794773661010181 21267235 1 18336271219041238627 21637258 2 16701730666464075127 21709351 56 18334008397803285196 221357 26 18410853265521420253 221490 88 18337396057806088848 22393880 68 18336260163447259030 2297311 6 18409453587551382469 23402539 116 18260824895236872677 23402655 69 18188205394907044300 23557571 272 18410860953644690573 23559900 14 18410848884649770088 2871803 45 18334290989455772130 29717793 49 17918277536903961988 3004659 81 18334572451526280336 3268164 11 17313373522775702485 3545911 37 18333731295335422373 4028521 119 17968086500353382149 4214541 1 18410291398168808833 465052 167 17988649647982681807 4990 188 18411702067302600310 5104073 3 18411696582255097249 5281201 14 18408324406031335796 5924683 9 8357957967195125745 59755656 215 18335420153601543871 77779 3 18409727361440877649 9709674 26 18408326592122431035 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 349.62 13.26 1.8 0.78 5.11 0.13 -0.05 -5.24 -3.44 -0.89 -0.14 0.15 -0.04 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 743.514 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 193.9 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 7 6 8 5 2 3 9 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 0.56 16 -0.14 17 0.14 18 0.37 19 0.15 2 -0.46 20 0.15 21 0.15 22 0.15 23 0.15 24 0.4 25 0.15 26 0.15 3 -0.87 30 0.4 4 -0.49 5 0.1 6 0.1 7 -0.14 8 0.44 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 5 6 9 10 12 13 rings 6 7 8 11 14 15 16 rings 18 0 0 0 1 0 1 0 1 7