165001 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 40 41 42 43 44 45 46 47 48 8 8 8 8 8 8 6 6 6 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 1 1 1 1 2 2 3 3 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 16 16 16 18 18 18 19 19 19 20 20 21 22 23 23 24 24 25 25 10 41 11 42 12 43 17 21 22 26 48 8 9 13 27 11 12 28 14 18 19 12 13 16 15 17 29 30 31 15 20 32 21 17 33 34 35 36 37 38 39 40 22 23 44 24 25 45 26 46 26 47 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 7 8 9 13 27 1 1 8 7 12 11 28 2 1 10 1 13 12 16 2 1 11 2 8 15 17 1 1 12 3 10 8 29 2 1 14 9 15 20 32 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 40 41 42 43 44 45 46 47 48 -5.0756 -1.6226 -3.9486 -1.6383 2.2163 6.4069 -1.5767 -1.9482 -0.0934 -3.7371 -1.3855 -3.4798 -2.7421 0.7421 0.1178 -3.4621 -2.0949 0.3969 0.0375 2.2544 0.8813 2.8903 3.0704 4.2765 4.4564 5.0582 -1.6876 -1.5803 -3.9621 -3.205 -2.4598 0.6147 -3.5549 -4.2139 -0.3076 0.4822 1.3627 -0.4166 -0.4287 1.0895 -5.1513 -2.5786 -3.6714 0.5072 2.6437 4.7466 5.0537 6.7878 0.6869 -2.0319 1.537 -2.547 -2.0313 0.163 1.3984 0.2926 1.3582 0.3397 -1.0738 0.3307 1.3796 0.4278 -0.9698 -1.0592 -1.613 2.8265 0.8752 0.3685 -2.0424 -0.8394 1.4845 -0.9082 1.4202 0.2272 2.342 0.565 -0.5043 2.3738 1.1339 0.7998 -1.0535 -1.7641 3.4703 3.2205 2.9391 -0.1038 1.5807 0.8001 0.7461 -2.087 1.5272 -3.0564 2.4223 -1.8531 2.3099 1.0408 -0.7265 1.6841 1.6787 -1.2716 -0.1389 -0.1875 0.0488 1.0822 -0.4916 -0.4166 0.6565 1.0842 -0.9688 0.4739 0.4343 -0.9704 -0.6073 -0.4938 -1.9562 0.2901 0.1671 -0.0311 0.5305 -0.2085 0.3613 -0.023 0.6061 2.0805 1.6002 -1.015 -1.9941 1.502 -2.0633 -0.5938 -1.0351 0.5248 -0.9958 -2.1231 -2.6534 -2.2543 -1.6942 1.8463 2.6106 0.1205 0.8725 -0.4705 0.5431 -0.0125 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002848900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.738 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.365 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18342173362978167216 10863032 1 18060132163353642887 10948715 1 18059579040496248393 11132069 177 18334850645475310280 11315181 36 18201719583198756560 11578080 2 14619420449445775105 12011746 2 18408881828266882156 12236239 1 17704069577600005569 12403814 3 17822006484634648341 12633257 1 18341610370059040882 12788726 201 18336259029782121856 12969540 114 18114726162810344447 13140716 1 18191035692519209089 13224815 77 18333450958677961042 13402501 40 18408319986800099380 13583140 156 15647048300240978616 14790565 3 18196094331023812737 14955137 171 18262539072604073577 15163728 17 15479882774744813321 15196674 1 18338795719086607792 15788980 27 17312821585144846896 15848702 151 17989212503900249822 16945 1 18124871266395184723 17349148 13 18187076286933619804 17492 54 18191842622949018575 1813 80 17603310353732342212 200 152 17703788132766979426 21033648 29 18187633691842441881 21267235 1 18340210785908831415 22182313 1 17896886456538983909 23227448 37 18411134770452138959 23402539 116 18186796998480358694 23559900 14 18129933607024357264 238 59 16094283124451571925 296302 2 18343585139738695614 335352 9 18410289216019415836 34797466 226 16486977344860436544 34934 24 18334009467208034443 350125 39 18191316081359466411 3633792 109 18270952471915019917 4028521 119 18334850597898087935 404807 14 16048754611356255166 474 4 18335702766738663648 5104073 3 18410853309167205536 59755656 215 18262238816632228046 69090 78 18413386527426836299 9709674 26 18264205988097673834 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 499.85 9.34 2.38 1.26 8.6 0.23 0.03 -1.38 -0.07 -0.32 0.22 -1.12 -0.03 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1126.234 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.68 10 0.28 11 0.48 12 0.28 14 0.28 15 -0.28 16 0.06 17 0.45 2 -0.68 20 -0.14 21 -0.07 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 0.08 3 -0.68 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 5 -0.16 6 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 3 9 18 19 hydrophobe 6 20 22 23 24 25 26 rings 6 5 14 15 20 21 22 rings 6 7 8 9 11 14 15 rings 8 7 8 10 11 12 13 16 17 rings 26 6 6 0 0 0 0 0 1 6