1021466 -OEChem-03292405103D 44 46 0 0 0 0 0 0 0999 V2000 1.2852 -1.7457 0.0278 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -1.3842 0.4493 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 2.9045 0.8762 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 2.7897 -0.3102 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -2.2239 -0.0636 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9960 0.7559 -0.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 -0.0070 0.0504 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4443 -0.0966 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3004 0.8670 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9733 0.1868 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 -1.1878 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0628 -2.1042 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7725 0.4369 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5733 -0.2284 -1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 0.7928 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 -0.1447 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 2.2097 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 -1.0150 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0904 -0.5453 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0825 -1.3708 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 0.7009 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4052 -0.9300 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6827 1.1419 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7054 0.3264 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9919 -0.1290 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 1.7661 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4403 1.1776 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9414 -2.9323 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 -2.5269 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7471 0.4899 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5991 -0.2364 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0030 1.4335 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 0.7240 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3264 -0.9808 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 -0.5489 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 0.9584 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1885 3.8658 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8644 -2.3489 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 1.3499 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1497 -1.6131 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9118 2.1179 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8521 -0.3171 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0434 -1.0558 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9586 0.3729 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 17 1 0 0 0 0 3 37 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 1021466 > 0.8 > 2 4 10 11 9 3 8 1 7 6 5 > 29 1 -0.08 10 -0.18 11 -0.14 12 0.46 15 -0.09 16 0.1 17 0.81 18 0.54 19 0.09 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.28 3 -0.65 36 0.37 37 0.5 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.57 6 -0.36 7 -0.49 8 0.28 9 0.18 > 5.8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 3 4 17 anion 3 8 13 14 hydrophobe 5 1 10 11 15 16 rings 6 19 20 21 22 23 24 rings 6 2 8 9 10 11 12 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 000F961A00000002 > 85.7888 > 55.941 > 10 15 17967814967814277754 10411042 1 18123751955601670514 10673678 19 17605857999863132052 10688039 33 18113617841878116300 10906281 52 18339380590315945450 11421498 54 14346060997865996356 11578080 2 17058064843936481690 11646440 116 18272937128477352881 12166972 35 18060136561674753489 12236239 1 17489586783512643775 12403259 415 18187634813466729317 12516196 113 18341892982853983416 12838862 33 18339906182844214840 13402501 40 18334856100125740525 13533116 47 14189303616857173438 13685833 64 18408604755863517961 14170010 4 18413105073830146665 14251764 18 18334577941175200423 14294032 229 16342321060051738457 14341114 176 18408606963772126649 14464042 87 18131355176421155657 14617045 38 18407761425838881631 14849402 71 18412267272083067769 14933364 13 18335422365968019963 15183329 4 18411985745349672601 15849732 13 17775286075112043773 1601671 61 18411698790422005454 16087824 20 18411139095495248908 18608769 82 17894918464386449827 20281389 69 18113897147906475869 21033648 29 17916570068302571602 21267235 1 18411422782395246214 21279426 13 18265330595161292956 21285901 2 18270688545741690118 21641784 216 18042421157387689324 21709351 56 18341887541541947975 21792934 111 18340192008923353752 21792961 116 18188206499283332214 221357 26 18410008819369756877 22224240 67 13912325698517551137 23559900 14 18410568531091787097 24771293 8 18057586863314630344 29717793 49 17203333303629718900 3004659 81 18114181883560377890 3178227 256 18334869311745973203 335352 9 18411699910843941663 3411729 13 18196363939554446272 34797466 226 17060621105592454544 34934 24 18411694401118838446 350125 39 18408886226814514021 3545911 37 18409448090183115059 4073 2 17968100879513856787 4093350 32 17131834291938453716 4340502 62 16443062799160715658 5104073 3 18337109063775681259 58260988 393 14924216106488591390 58260988 647 14635696503577488264 59755656 215 18410013217321303007 59755656 520 17676483973948628603 6328613 192 18334864956095662588 70251023 43 18122629349713399610 > 484.01 18.23 2.25 0.82 17.24 0.84 0.19 -0.38 0.47 -1.33 -0.26 -0.61 0.07 0.68 > 1035.068 > 271.1 > 2 5 10 $$$$