3985598 -OEChem-04262409133D 40 42 0 0 0 0 0 0 0999 V2000 4.8984 3.4028 1.3727 I 0 0 0 0 0 0 0 0 0 0 0 0 -8.5171 -0.4746 0.1708 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9437 -1.6272 -0.7306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 0.9595 -2.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -0.3293 1.6122 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1141 0.4920 0.5662 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 0.0297 0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6197 -0.3436 1.1949 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 0.4455 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 0.5365 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8444 -0.0853 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 0.8230 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 -0.1200 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 0.7448 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9059 -0.4136 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2316 -0.4893 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 1.8276 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5933 0.3181 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5040 -0.6062 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 0.5934 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0733 1.7520 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9833 0.2024 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8940 -0.7221 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6337 -0.3178 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4419 -2.8339 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6016 -3.7646 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 1.2308 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 -0.7316 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4537 -1.2548 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 2.7278 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1789 0.7308 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9734 -0.9341 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5465 0.5217 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3860 -1.1293 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9036 -2.6327 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -3.3043 -0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2507 -4.7071 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1576 -3.9798 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3067 -3.2995 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3629 1.3248 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 24 1 0 0 0 0 3 16 1 0 0 0 0 3 25 1 0 0 0 0 4 10 2 0 0 0 0 5 13 2 0 0 0 0 6 20 1 0 0 0 0 6 40 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 13 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 3 0 0 0 9 13 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 27 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 15 29 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 30 1 0 0 0 0 18 22 1 0 0 0 0 18 31 1 0 0 0 0 19 23 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 22 24 2 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 25 26 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > 3985598 > 0.8 > 1 2 3 > 34 1 -0.08 10 0.62 11 0.12 12 -0.18 13 0.62 14 0.03 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.11 20 0.08 21 0.08 22 -0.15 23 -0.15 24 0.11 25 0.28 27 0.15 28 0.37 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 40 0.45 5 -0.57 6 -0.53 7 -0.18 8 -0.43 9 0.03 > 4.4 > 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 13 rings 6 11 18 19 22 23 24 rings 6 14 15 16 17 20 21 rings > 26 > 0 > 0 > 0 > 1 > 0 > 1 > 6 > 003CD0BE00000001 > 86.1664 > 50.746 > 10411042 1 18126287438157997206 11719270 70 16153696640218525857 11963148 33 16153704384113327843 12236239 1 16774081791124904644 12616971 3 17489300875982108069 12730499 353 18410577323153533848 13073987 5 18342176626736678048 13533116 47 18413110554614338362 13617811 41 16153429432812241031 13782708 43 18334577915094394327 13862211 1 16732983167507072625 13955234 65 18342451565653794656 14251764 18 16343706560724899845 14294032 229 15720505431538177605 15131766 46 17701245069620646049 15183329 4 15574714703452310839 15475509 35 17604412030656294304 17844677 252 18343306942001945045 20157964 124 18271806864952425664 20505436 4 17559671931743974308 21033650 10 16009596728866789364 21049683 271 18336552634632251668 21130935 74 18410862079548939307 21267235 1 16950291732848703793 21279426 13 17968651606317076261 21344244 78 17560795477929208322 21682296 61 18263650575975842023 21781051 124 15719690800490033913 22061861 79 18334577932295193671 2303208 19 17967823742886319547 23081809 10 17060620014702390445 23536379 177 18273217495737446977 23559900 14 17967258589514325198 23569914 152 17181053689416774911 23569943 247 17898007924087758659 239999 70 17821446894021028324 244849 19 18044070424781542604 3004659 81 17203335502774358788 3178227 256 18341044199724413128 345986 75 17774720849548635784 34797466 226 18335138721874744737 397830 11 18120376712016347953 4073 2 18268147750078722307 4340502 62 18272652384845848318 5104073 3 18272090435678063376 5309563 4 17909836427609734806 5718773 13 18043530504654492426 59755656 215 17240482494624022371 8988823 20 18343865520052633712 > 519.51 20.02 2.73 1.38 27.57 1.18 -0.02 3.43 3.25 -9.76 0.85 0.75 -0.28 1.49 > 1090.16 > 299.6 > 2 5 10 $$$$