60193932 -OEChem-05142412523D 65 69 0 1 0 0 0 0 0999 V2000 -0.9848 4.5978 1.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8130 2.9975 -1.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5657 -1.7337 1.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4212 -4.4657 0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4741 2.6888 -0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2006 -0.6054 0.0912 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2535 0.2388 -0.0941 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 0.3082 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.8097 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 -0.0771 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 -0.5600 -1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 0.1258 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 2.3534 -0.2745 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0480 0.8725 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 4.2601 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6965 -0.3691 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6152 0.2560 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 5.7056 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 5.0437 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1594 3.8675 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6829 -1.3488 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0625 -1.1159 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 2.9111 -1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 -2.6783 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 -1.5552 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0061 -2.1387 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 -3.7113 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7112 -2.4046 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5333 -3.4438 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7378 -3.3862 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2862 -4.3159 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8065 -4.1267 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3184 1.8864 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 2.1991 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 -0.3462 -2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 -1.6227 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 -0.8728 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 0.8398 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4835 2.7989 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 3.5559 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1588 -1.0346 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9763 0.6513 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 1.2833 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 0.0069 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 5.9355 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 6.4492 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 5.3256 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9152 4.8260 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1538 0.6982 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 2.2828 -2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 3.9215 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1778 -2.9178 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0536 -1.8637 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -4.7309 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1811 -1.7556 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 -2.9555 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1112 3.3578 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5751 -2.8423 0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 -4.0012 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4845 -4.9121 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0215 -5.0024 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7768 -3.7466 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0678 -3.4789 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1124 -3.7014 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3673 -5.0584 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 23 1 0 0 0 0 2 57 1 0 0 0 0 3 25 2 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 39 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 27 2 0 0 0 0 24 52 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > 60193932 > 1 > 1 20 7 3 17 14 8 25 26 4 6 27 12 5 15 22 29 31 18 28 2 23 24 19 30 21 16 10 32 13 11 9 > 37 1 -0.57 10 -0.18 13 0.48 14 -0.33 15 -0.1 16 0.3 17 0.3 18 -0.2 19 -0.2 2 -0.68 20 0.63 22 -0.15 23 0.28 24 -0.15 25 0.57 26 -0.15 27 -0.15 28 0.06 29 0.08 3 -0.57 32 0.28 4 -0.36 40 0.1 45 0.1 46 0.1 47 0.1 48 0.1 49 0.27 5 -0.66 52 0.15 53 0.15 54 0.15 57 0.4 6 -0.66 7 0.03 8 0.18 9 0.3 > 9.2 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 5 7 10 14 21 22 rings 6 21 22 24 26 27 29 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 16 17 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C8C00000001 > 79.5853 > 61.072 > 102385 1 18337667637448084269 10411042 1 18411142458512884855 107951 10 17478892684676846950 10940486 97 17902812773401031270 1100329 8 18410856525887420841 11763715 3 18193304986419967172 12107183 9 18269855223861713779 12160290 23 17900291648297674559 12788726 201 18192176835676110398 13140716 1 18412546500458683009 13911987 19 17829319186416767557 13955234 65 17764881577331529403 14790565 3 16969709884835852394 14856354 85 18053671279021977862 14863182 85 17396703554508165245 14866123 147 18195813955442523211 15042514 8 18409735019499837943 15324884 4 18057015017929771464 15361156 5 18129653081636157414 15420108 30 17042876362082838114 15775530 1 18264755731470441053 15927050 60 17045139693572372735 16728300 4 17539645448214695504 19311894 1 18266742389471670427 19958102 18 17688873034773431726 20600515 1 18200315407507234672 20775438 99 17834633401328637941 21133410 32 16228332670961153474 21703447 108 18191575565713400307 22956985 138 18191013715677918680 23559900 14 18339073895112074007 283562 15 17692523412549810333 4409770 3 18190462654172464271 469060 322 17908436753301902209 5385378 56 17762627587437639203 6700243 42 17627270855685986158 70251023 43 18263651834300890355 79837 15 17834397817671458170 9981440 41 17543913399459164144 > 620.12 10.16 8.86 1.21 3.73 7.09 -0.14 -19.93 -0.32 2.7 0.9 0.53 0.46 2.89 > 1329.803 > 341.2 > 2 5 10 $$$$