422098 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 8 8 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 17 17 18 18 19 19 20 21 22 22 22 13 16 21 7 8 11 9 10 31 12 21 32 9 23 24 10 25 26 27 28 29 30 12 13 16 14 15 17 16 18 19 33 20 34 20 35 36 22 37 38 39 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 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 -0.6314 -1.4815 1.5112 1.5507 4.3398 1.0969 2.0642 2.3546 3.5328 3.8151 0.3202 0.0834 -0.821 -2.1912 -2.417 -1.288 -3.2744 -3.7243 -4.5758 -4.8005 1.7438 2.7923 1.9622 1.4938 1.9875 2.2727 3.6227 3.9291 4.4189 3.9181 5.3042 1.1671 -3.1263 -3.925 -5.4143 -5.814 3.5563 2.3229 3.2768 2.6135 -2.6201 -2.2763 1.0585 1.6521 -1.7437 1.8034 1.1638 1.4539 0.8321 0.4686 -0.8442 1.4104 0.8671 -0.4968 -1.4186 1.7336 -0.9986 1.2314 -0.1328 -2.4002 -3.3571 2.8799 1.5696 0.4901 2.1847 0.4138 2.0876 1.0096 -0.2308 1.3819 -2.1431 2.8018 -2.0588 1.905 -0.5226 -3.498 -4.3178 -2.9676 -0.1589 0.4924 -1.6727 0.2098 0.0283 0.559 -0.9406 1.4283 -1.1791 1.1238 0.2015 0.3631 -0.0084 -0.0325 0.1363 0.3424 -0.2275 0.1113 -0.2525 -0.0832 -0.4723 0.0315 -0.7553 -1.8481 2.2118 1.8224 -1.5173 -1.9799 2.0204 0.8727 -0.1629 1.4919 -0.3619 0.2409 -0.4039 -0.1028 -0.738 0.2593 0.9316 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000670D200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.1727 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.769 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18263927811613784907 10967382 1 18409448085497848681 1100329 8 17549828789259836545 11680986 33 18336552624802710979 11963148 33 18192142918447143843 12236239 1 17604141644847940728 12403814 3 17240753021776639765 12422481 6 18192684810290762714 12592029 89 18409735096613674570 12839892 36 18339062887390515130 13140716 1 17907302405372599201 13380535 76 18409164445799722043 14790565 3 18264782119718105573 15196674 1 18337951195709916137 15238133 3 14129612196106206583 15502722 9 18412266107813886942 15536298 74 18341048519501104955 16752209 62 18122624126562863342 16945 1 18265895937854602945 17349148 13 18336252522600160721 18186145 218 18189050889943110717 18681886 176 18263925604649954272 19591789 44 17832996322803900171 20028762 73 17696477656238480295 20691752 17 17604437280041195201 20715895 44 17753307809000932229 20739085 24 18047780138422548457 20905425 154 18341616949901361532 21501502 16 18270407066232699681 22182313 1 18188482468111885085 2334 1 18409729543648079073 23366157 5 18113902598415367698 23402539 116 18340196505163671413 23419403 2 17764840547787960044 23558518 356 18122914131339771713 23559900 14 18266456516680472438 23566358 2 18266177240499982668 2748010 2 18336266747990605547 350125 39 18122067507201741617 352729 6 18119820354689973881 495365 180 17846203441232235801 5104073 3 18339085878977821801 5265222 85 18124319561526195236 58051976 378 18408317783445135445 59755656 215 18410293584322766140 6138700 20 18338242566555326502 7364860 26 18271241617054149546 81228 2 17190959150705342394 84936 31 17488732372926291942 9709674 26 18408324380578075547 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.2 7.93 3.27 1.02 3.75 2.13 -0.08 -2.44 -0.18 -2.35 -0.44 -0.95 -0.05 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 910.634 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 4 3 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 10 0.27 11 0.11 12 0.12 13 0.47 14 0.09 15 0.09 16 0.47 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.57 22 0.06 3 -0.57 31 0.36 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.84 5 -0.9 6 -0.54 7 0.37 8 0.37 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 donor 6 11 12 13 14 15 16 rings 6 14 15 17 18 19 20 rings 6 4 5 7 8 9 10 rings 22 0 0 0 0 0 0 0 1 4