331152 -OEChem-04192416013D 53 56 0 1 0 0 0 0 0999 V2000 4.0843 -4.1814 -2.6132 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8116 -2.5630 1.9499 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 4.9165 -0.8023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2332 0.3250 2.3045 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7279 -1.8702 2.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4056 0.7779 -1.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 0.2877 0.9657 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 2.5099 0.1905 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 -1.6173 0.8990 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9787 -1.7793 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 -0.6331 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7517 1.5773 1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9812 -0.2128 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 -1.7020 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 3.8164 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 2.6696 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 -2.8479 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9502 -0.5146 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6937 4.7761 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 3.6557 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 -1.5242 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5374 -2.7455 -1.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 -1.5880 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 -0.9101 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2673 -1.0912 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 -0.1874 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4263 -0.5181 -1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9622 0.3856 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2737 0.2203 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6645 0.5680 -2.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 1.4637 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 1.9264 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6541 -2.6862 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 -0.9349 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7216 4.2356 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 3.7100 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 1.7309 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 3.0362 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.7375 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 0.3722 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 4.4374 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 5.7666 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 3.8216 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 3.2787 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1211 -2.3432 2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2534 -1.5129 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6341 -1.6769 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 -0.0464 2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6103 -0.6893 -2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6180 0.9606 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8156 -0.4932 -2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6029 1.0811 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8879 1.0189 -3.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 9 1 0 0 0 0 2 45 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 13 2 0 0 0 0 5 21 2 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 21 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 39 1 0 0 0 0 18 23 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 331152 > 1 > 6 64 67 53 17 38 14 40 66 10 62 29 36 57 26 21 33 1 45 46 60 19 43 30 50 5 49 55 44 47 32 65 48 56 58 8 52 9 3 12 25 41 22 51 63 16 13 27 35 23 15 34 61 39 20 7 11 42 59 54 31 37 28 2 18 4 24 > 38 1 -0.11 10 -0.14 11 0.12 12 0.57 13 0.57 14 0.06 15 0.27 16 0.27 17 -0.15 18 -0.15 19 0.28 2 -0.68 20 0.28 21 0.42 22 0.11 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.56 30 0.28 39 0.15 4 -0.57 40 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.36 7 -0.48 8 -0.81 9 0.48 > 7.6 > 12 1 1 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 5 7 9 10 11 13 rings 6 10 11 17 18 22 23 rings 6 24 25 26 27 28 29 rings 6 3 8 15 16 19 20 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00050D9000000006 > 89.313 > 60.995 > 10556698 54 17248033846474811485 10930396 42 18267280133702137082 11297750 10 17467115077077764074 11445158 3 17763515833487147347 11477941 20 17548187335354942062 11513181 2 18341610460290401221 11966995 178 18188760653919458397 12166972 35 17846214415538627407 12422481 6 17901084619963518088 12788726 201 17901399896147919610 13726171 33 15285923490376441991 14289585 56 17903093139691344233 14341114 328 13407374970550673255 14508225 48 18197237857897859750 14556957 393 17760973617181178710 14705955 166 12764673160926029774 15064981 113 17622451962341182468 15081414 286 18338813255221936016 15082195 135 18341887554522094287 15210252 30 17895202060501933316 15338160 23 8786599225293894702 15439362 3 18340210803152257384 15775530 1 17613749289004780530 15806764 133 18116454659450777971 16114785 44 16464089859361369632 16988056 13 18410572877335395020 19309040 13 18055935409518425357 20567600 299 18197494245380290129 21033648 29 17603302670373160425 21475661 188 18115579486633300841 21860390 5 18411979195514055436 23536364 44 17974011647987435686 23559900 14 18060127739991515271 23929065 36 17833544601729742042 26353 1 18198644150196362566 34797466 226 18338223952251487663 376196 1 18047742990733194080 392239 28 10809633648406170071 4017518 198 17915749885222964332 4066623 53 18192984925050984758 4353968 344 17981632398668931358 437795 70 18052823546587356061 46194498 28 18412539916664254303 474 4 18263633117186491473 5080951 261 17194318171977454238 5081480 168 18341068332132702173 5104073 3 11026066916946388479 513532 50 18339063943667496491 53794403 172 18188208835846047677 54728670 133 17540483078627806280 57724786 102 18340498832823841185 5969126 39 17981900653314258942 6086070 43 18260544528547016795 7399639 24 17471034925718144194 7808743 9 16515695454643503307 > 584.02 11.45 5.72 2.17 20.72 7.41 0.08 -3.91 7.96 -10.17 3.11 0.83 -1.18 2.45 > 1254.48 > 330.4 > 2 5 10 $$$$