2293345 -OEChem-03282416173D 48 49 0 0 0 0 0 0 0999 V2000 -8.7870 1.4672 0.1579 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 1.1633 0.0705 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 2.4145 -1.6242 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 -2.6404 0.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2214 2.1125 0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9695 -3.6588 -0.6155 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2926 0.0857 0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3545 -0.7835 0.7639 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1232 0.1174 -0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 1.1348 -0.5182 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 -1.1940 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 -1.3742 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4902 -0.1739 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 0.1375 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5573 -2.3097 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 -2.6445 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 0.7294 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 1.1697 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 -3.8715 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 2.7718 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2059 0.5125 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7822 0.2150 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 -3.9200 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1342 -0.5225 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 1.8322 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 4.2686 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4997 -0.2378 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0086 2.1168 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9368 1.0819 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1234 -3.2457 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3960 -2.1073 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9517 -2.4798 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 -0.6749 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1653 -4.7406 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 -3.8785 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 1.8910 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0116 2.4520 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0906 2.5060 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9369 -4.8250 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 -3.9051 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 -3.0473 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8135 -1.5575 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9577 2.6728 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7287 4.5990 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6512 4.5459 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2184 4.8048 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2100 -1.0558 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3331 3.1511 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 18 2 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 22 2 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 33 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 19 23 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 26 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 25 28 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 M END > 2293345 > 1 > 1 20 10 4 14 9 12 17 5 6 19 18 3 7 16 11 8 15 13 21 2 > 33 1 -0.11 10 -0.49 11 -0.18 12 -0.09 13 0.1 14 -0.05 15 0.18 16 0.81 17 0.81 18 0.5 19 0.28 2 -0.08 20 0.28 21 0.09 22 0.54 24 -0.15 25 -0.15 27 -0.15 28 -0.15 29 0.11 3 -0.38 33 0.37 36 0.37 4 -0.43 42 0.15 43 0.15 47 0.15 48 0.15 5 -0.43 6 -0.57 7 -0.57 8 -0.57 9 -0.49 > 11 > 9 1 1 hydrophobe 1 10 donor 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 2 11 12 13 14 rings 6 21 24 25 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 0022FE6100000001 > 81.7044 > 45.712 > 10050765 1 18339642351973737210 10165383 225 18410855486948375280 10411042 1 17690562988282723154 10493431 412 18410292540376843711 10835480 77 18336259025729883925 10906281 52 17895496755345815029 11578080 2 17487880419461991514 12539765 74 17917440808655555661 12925494 130 17982162628833795840 13402501 40 18261114032620037507 13533116 47 18200872856324143153 1361 2 18408042900963207361 14117953 113 18334300846679926188 14394314 77 18412546527067841417 14565420 104 18335978731820940592 14790565 3 18411702050033456552 15475509 35 16516234125758230978 16120349 18 18411696582914888517 16992610 120 18262533584701519236 18365409 1 18268709579826785039 19427546 62 18410294722584272202 21033648 29 18341602767640224009 21197605 99 18410298029910219379 21236236 1 18196650916099101214 21521721 280 18412267233448636329 22224240 67 18409445899349062361 23522609 53 17488473975700153625 23559900 14 18409163334194873105 239999 70 18128540366477404374 24771293 8 18335137652022232724 335352 9 18339083684055107686 34797466 226 17989212512311154693 350125 39 18336547097823301118 4073 2 18260833734754497331 4340502 62 18411981351867082646 5104073 3 18189623752686333195 5486654 2 18411423912272461956 5758199 1 18413109480625049225 6327066 14 18339643442298506466 > 571.14 19.81 4.71 0.83 21.79 2.63 -0.21 -18.55 3.61 -6.17 -0.37 0.07 -0.15 0.59 > 1161.308 > 337.9 > 2 5 10 $$$$