5971481 -OEChem-04242403283D 37 39 0 0 0 0 0 0 0999 V2000 -5.1249 -2.0791 -2.6088 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6467 1.9519 -1.7725 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 -1.7853 1.6201 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9191 0.9825 -1.2763 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1634 1.6595 1.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 0.9962 1.9681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 -0.1264 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3722 0.6810 -0.8381 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 -0.5901 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 -0.9544 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5305 -0.1084 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0139 0.4576 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -1.1311 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 -0.7543 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1978 0.2950 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 0.7593 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2052 -0.9585 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0739 -1.4620 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4702 0.6366 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3463 -1.1207 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0445 -0.0712 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6607 0.7765 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5982 -0.9412 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3259 -0.0736 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9764 2.9602 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 1.3463 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 -1.9039 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7803 1.4334 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7289 -1.6615 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5296 -2.2811 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0372 0.2018 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1179 -1.6026 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4108 -0.0726 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2963 1.6510 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5562 3.6721 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3376 2.9897 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9218 3.2514 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 3 10 2 0 0 0 0 4 12 2 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 6 15 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 16 28 1 0 0 0 0 17 23 2 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 21 31 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 M END > 5971481 > 0.6 > 1 11 6 9 7 4 10 8 5 3 2 > 34 1 -0.11 10 0.62 11 0.12 12 0.62 13 -0.18 14 0.03 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.11 20 0.11 21 -0.15 22 0.11 23 -0.15 24 -0.15 25 0.28 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.57 5 -0.36 6 -0.53 7 -0.18 8 -0.43 9 0.03 > 3.4 > 10 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 8 9 10 12 rings 6 11 16 17 22 23 24 rings 6 14 15 18 19 20 21 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 11 > 005B1E1900000001 > 88.7893 > 50.746 > 10 15 14851890296127737108 10638233 991 18335987566405670620 10906281 52 18114478807228029414 11089746 13 18410852174937265928 11315181 36 18412541045866125759 11545043 162 16917342666997495707 12236239 1 18410292497474689058 12616971 3 18187082828200590218 13583140 156 14634863180156354347 13631057 29 18042968873187362187 13760787 5 17894910733033612926 13782708 43 15554455097946199868 14251764 18 18260834812743711337 14528608 73 18341612663745507004 14790565 3 18041002825852321188 15081414 286 17313109665987052700 15183329 4 18113613495813934390 1577012 14 18410014342908481632 16992828 155 18190458260590999493 17844677 252 17560796684097560898 17980427 23 18335428975632902789 18335252 98 15554164900123097230 18643901 69 16917068919368473911 18927931 339 17560799983302708103 19489759 90 17775283871983945347 200 152 18333724723845600943 20511986 3 18338222787260075281 20567600 75 16487260980031260444 21033648 29 15502647230488624166 21150785 3 18263359346880339766 21236236 1 17822283540169412397 220451 1 17846505828521203262 2297311 6 17060061479774882747 2303208 19 15482396438640357198 23081809 10 18409445895344199918 23402539 116 18131346410276547567 23522609 53 18336564754223423780 23559900 14 16845287228943291507 23569914 152 13321549072555542936 24771293 8 18338230583586547012 29717793 49 18411986850116493558 328310 630 17895202146501499580 34797466 226 17060059310811078280 397830 11 14780128492092615284 4169191 19 17604436331260196748 4340502 62 14056996140387596088 5104073 3 17386008438065435968 5364581 5 14636298124772766916 542803 24 18410576184343609354 6327066 14 18124030136354510349 6328613 192 18260835912245263956 > 492.93 16.99 2.08 1.79 14.24 0.94 -0.59 3.73 -5.42 -3.24 -0.32 -0.2 -0.37 -4.3 > 1049.907 > 282.3 > 2 5 10 $$$$