165001 -OEChem-04162419383D 48 52 0 1 0 0 0 0 0999 V2000 -5.0756 0.6869 -0.7265 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 -2.0319 1.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 1.5370 1.6787 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6383 -2.5470 -1.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 -2.0313 -0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4069 0.1630 -0.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 1.3984 0.0488 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9482 0.2926 1.0822 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0934 1.3582 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7371 0.3397 -0.4166 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3855 -1.0738 0.6565 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4798 0.3307 1.0842 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7421 1.3796 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 0.4278 0.4739 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1178 -0.9698 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 -1.0592 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0949 -1.6130 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 2.8265 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 0.8752 -1.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2544 0.3685 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -2.0424 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8903 -0.8394 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0704 1.4845 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 -0.9082 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4564 1.4202 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0582 0.2272 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 2.3420 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5803 0.5650 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9621 -0.5043 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 2.3738 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4598 1.1339 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6147 0.7998 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 -1.0535 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2139 -1.7641 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3076 3.4703 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 3.2205 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 2.9391 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4166 -0.1038 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 1.5807 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0895 0.8001 -2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1513 0.7461 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5786 -2.0870 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6714 1.5272 2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 -3.0564 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 2.4223 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7466 -1.8531 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 2.3099 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7878 1.0408 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 41 1 0 0 0 0 2 11 1 0 0 0 0 2 42 1 0 0 0 0 3 12 1 0 0 0 0 3 43 1 0 0 0 0 4 17 2 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 26 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 32 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 M END > 165001 > 0.6 > 1 2 > 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 > 1 > 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 > 0 > 0 > 0 > 0 > 1 > 6 > 0002848900000001 > 107.738 > 71.365 > 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 > 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 > 1126.234 > 261.6 > 2 5 10 $$$$