44303783 -OEChem-03292404073D 67 73 0 1 0 0 0 0 0999 V2000 0.9821 -2.2529 -0.7839 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8608 -1.9121 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1619 1.1140 2.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0874 -4.0786 0.0675 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 3.0869 -0.6134 N 0 0 1 0 0 0 0 0 0 0 0 0 0.7271 1.1299 0.3047 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2296 0.1801 -0.7953 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6087 1.6561 -0.3208 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2369 -1.0009 -0.9703 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8373 2.1805 0.5433 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7043 0.5592 -0.2066 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9606 -0.8242 0.0601 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6035 0.9406 -2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 -0.5259 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4127 0.3645 1.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7357 3.1247 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2736 1.5517 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 2.3744 -1.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -0.6945 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 3.8229 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 0.9051 0.7950 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4191 0.0848 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -1.8892 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8131 -0.2500 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4886 2.2171 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4306 -0.7478 0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 -2.7306 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 -2.1458 0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 -2.3463 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8341 -0.4211 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7313 -1.6355 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7241 -1.8372 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 1.7151 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1231 -1.0075 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 2.7850 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 0.4812 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 1.0210 -2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 0.3696 -2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 0.6238 2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 3.3098 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 3.5908 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4692 1.6493 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 2.1316 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 2.2959 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 2.9981 -2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 -1.3465 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 4.0896 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6509 4.7794 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4101 0.0102 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 -1.1882 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5179 2.2324 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 3.0925 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 2.3550 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 -0.3373 1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8366 1.3980 2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -2.7757 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9418 -2.9868 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 -2.9766 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 -1.5276 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4655 0.4695 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3190 -0.5453 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8753 -4.4884 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1178 -2.5382 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 -1.5067 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3753 -0.9643 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3552 -2.7088 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2058 -2.0032 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 29 1 0 0 0 0 3 21 1 0 0 0 0 3 55 1 0 0 0 0 4 27 1 0 0 0 0 4 62 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 36 1 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 19 2 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 30 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 M END > 44303783 > 0.8 > 3 4 2 1 5 > 29 1 -0.36 10 0.27 12 0.42 14 -0.14 15 -0.29 17 0.14 18 0.27 19 -0.29 2 -0.56 20 0.27 21 0.28 22 -0.14 23 0.08 26 -0.15 27 0.08 28 -0.15 29 0.28 3 -0.68 39 0.15 4 -0.53 46 0.15 5 -0.81 54 0.15 55 0.4 56 0.15 6 0.14 62 0.45 7 0.14 9 0.28 > 6.4 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 32 hydrophobe 1 4 donor 1 5 cation 5 1 7 9 14 23 rings 6 14 22 23 26 27 28 rings 6 5 6 7 10 13 18 rings 6 5 6 8 10 16 20 rings 6 6 7 10 14 17 22 rings 8 6 7 8 9 11 12 15 19 rings > 32 > 7 > 1 > 0 > 0 > 0 > 1 > 2 > 02A405A700000003 > 184.9072 > 69.116 > 10190108 129 17252895126325038675 10675989 125 16469503077169850671 10863032 1 18272643584811306112 10930396 42 17897135054311223272 11578080 2 17126438884985296432 12403259 226 18196369226062282842 12403260 363 18411138039518343441 12422481 6 17692270546555610681 12623949 98 17845942810123080390 13004483 165 18265318526525379962 13009979 54 18059024886535681441 13140716 1 18268993249056536024 14790565 3 18120382205623222452 16945 1 18340761529981785924 17349148 13 18273497883818341467 17492 89 18341332197870599555 1813 80 17822291237151343118 18393751 57 18194657450500348842 20028762 73 18131628998115032167 20691752 17 17313393287761744937 22149856 69 18195822971591688947 23419403 2 18042667460739822180 23559900 14 18335702805594095979 2748010 2 17763191237048762412 350125 39 18413670218949433101 439807 62 18127120009126683487 460360 51 18262817206639332569 46194498 28 17676481796009287095 57527293 21 17900828150454352224 57527573 199 15251826960267377075 70251023 43 18260549987929932459 9981440 41 17471009649614132689 > 630.09 8.96 4.03 1.45 13.1 0.54 0.13 -6.63 -0.34 -2.26 0.82 -0.09 0.31 -1.39 > 1428.294 > 322.6 > 2 5 10 $$$$