54676905 -OEChem-03192403133D 25 25 0 0 0 0 0 0 0999 V2000 -1.3028 -3.1338 0.9057 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.0903 2.6091 -0.6801 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 1.7193 -0.5859 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8608 1.7530 1.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1313 -0.4487 0.0482 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 -1.8424 -1.7322 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 -0.3656 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 -1.4601 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 0.8470 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 0.5633 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 0.9653 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 -1.3419 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 -0.1293 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 0.1020 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 0.7294 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 0.4040 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 -0.9705 -1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 -1.3594 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 1.7341 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0895 -2.1837 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1458 -0.0537 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3696 1.2876 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1122 -0.4093 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9587 0.1141 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9119 1.9049 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 3 10 2 0 0 0 0 4 15 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 17 3 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 54676905 > 0.6 > 1 12 14 2 8 15 10 5 7 11 9 6 3 4 13 > 22 1 -0.11 10 0.62 11 0.11 12 -0.15 13 -0.15 14 0.08 15 -0.06 16 0.14 17 0.49 18 0.37 19 0.15 2 -0.11 20 0.15 21 0.15 25 0.45 3 -0.57 4 -0.53 5 -0.55 6 -0.56 7 0.12 8 0.11 9 -0.15 > 3 > 7 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 7 8 9 11 12 13 rings > 17 > 0 > 0 > 1 > 0 > 0 > 1 > 8 > 03424DA900000001 > 44.4647 > 35.52 > 10366900 7 18059012916240391656 10608611 8 18413106177789754857 10646746 165 18408880733055554760 10922523 26 18413112779164830663 12173636 292 18334572422063026183 12500047 106 18409724071374453848 12553582 1 17328037971038067611 13140716 1 17827365685113987987 13296908 3 18341619208700789742 13544592 145 18268436745690757534 13675066 3 18413110558782854397 14178342 30 18187076308303364442 15042514 8 18043816596752344315 15219456 202 18272936011564120990 15375358 24 18413386544780746342 1813 80 15792279386004610866 18186145 218 18340774736789741985 19049666 15 18343026557846135674 20279233 1 18342742939760086390 20510252 161 18412265047558423273 20600515 1 18259981574530645516 20645477 56 18411702097478297201 20645477 70 17489310737432728614 20832881 197 17910684154767648238 21065201 7 18333453122898529011 212916 134 18264749026778143497 22943178 12 18343023293692187167 23402539 116 18337662135837025615 23526113 38 18130780131902956681 23557571 272 18410856585467921032 23559900 14 18339647729129574902 2748010 2 18263089842399339447 474 4 15050584176518339866 495365 180 17845921932122815270 573450 72 17967801756463337401 6049 1 18269854119052284867 633830 44 18270111297863453509 69090 78 18272086136711133847 81228 2 18118410776778549731 9709674 26 18341335590483092510 > 340.04 8.79 2.81 1.12 3.05 1.17 0.17 -3.11 -0.3 -2.61 -0.25 1.27 0.16 1.88 > 678.808 > 204.7 > 2 5 10 $$$$