54684576 -OEChem-04252406503D 40 42 0 0 0 0 0 0 0999 V2000 -8.7343 0.2706 -0.1900 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 -1.8304 0.3165 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 2.8876 0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 1.4585 1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -1.5589 0.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9533 1.5099 -0.0889 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 0.2308 -0.6596 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 0.3689 -0.6485 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4887 0.1854 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6189 -0.9079 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 0.5742 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 -0.6763 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 1.7571 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 -0.0522 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1495 -2.2124 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8659 2.6438 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3768 -1.3507 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 0.8102 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5177 -2.4315 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1022 -0.3752 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6311 -0.5803 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9625 -1.4683 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6226 0.9104 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3432 -1.2759 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0034 1.1029 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8636 0.0097 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5802 0.7608 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5193 -3.0941 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5966 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5866 2.6351 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3789 2.5840 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4437 -1.5142 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9082 -3.4446 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 -0.2910 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8558 -2.3983 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2429 1.1442 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5761 -2.4780 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9879 1.7898 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9999 -2.1383 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3933 2.1116 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 12 1 0 0 0 0 2 35 1 0 0 0 0 3 13 2 0 0 0 0 4 18 2 0 0 0 0 5 21 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 34 1 0 0 0 0 8 21 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 M END > 54684576 > 0.8 > 1 3 9 4 2 5 8 7 6 > 37 1 -0.11 10 0.03 11 0.03 12 0.05 13 0.62 14 -0.15 15 -0.15 16 0.3 17 -0.15 18 0.62 19 -0.15 2 -0.53 20 0.09 21 0.54 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.11 27 0.15 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.37 35 0.45 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.57 6 -0.48 7 -0.43 8 -0.43 9 0.12 > 5 > 10 1 1 hydrophobe 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 6 20 22 23 24 25 26 rings 6 6 9 10 11 12 13 rings 6 9 10 14 15 17 19 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 03426BA000000001 > 81.8025 > 52.307 > 10299344 5 18343022186244719983 10411042 1 18194401083955515358 10835480 77 18337107976922257129 11135609 187 18193000550707308524 11524674 6 16988841692576568103 11578080 2 13480286962659024956 11719270 70 17775286045348498919 12107183 9 17908427953060624681 12166972 35 18411420626781223265 12236239 1 18060421321752539529 12516196 113 18131347501277368867 12616971 3 17917985101012287903 12788726 201 17561094595787746904 13533116 47 18343582957905975928 13685833 64 18410013221663749467 14170010 4 18410009944651013008 14251764 18 18272934908480147337 14341114 176 18408606980757076917 14933364 13 18335139800206792245 15183329 4 18410293593076192105 15361156 5 17968386748458187343 15419008 47 17748819705726160645 15510794 2 18113621210224174571 17492 89 17979072687864288150 17844677 252 18410580569721814637 20028762 73 18201439143183265390 20554085 129 17915172645850552688 20612939 158 18409452496355674992 21267235 1 18342179930172858814 21279426 13 18336543824599279349 21315763 28 18411418393587509719 21792934 111 18201427060954289712 221357 26 18335417950298658020 22956985 138 16484465875587355342 23081809 10 17989204872022952437 23522609 53 18194433071717122692 23536379 177 18411138035181009257 23559900 14 18338510954460711569 23569943 247 17532927195697551459 239999 70 18410012126832353706 255183 451 17985275062952948046 29717793 49 18059861657723334924 3004659 81 18334575733240068730 3014965 18 18411697677687813863 335352 9 18410295809321865686 3633792 109 18410290277678099945 4073 2 18041283282884924771 4098825 35 18408603643868161729 46194498 28 17749108915817294516 465052 167 18272936011991584070 > 502.59 21.39 2.43 0.71 30.05 0.54 -0.04 -3.68 2.38 -4.01 -0.08 0.08 0.06 0.24 > 1082.519 > 283.3 > 2 5 10 $$$$