68780651 -OEChem-04252405113D 84 88 0 0 0 0 0 0 0999 V2000 4.2124 2.5729 4.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3070 1.3944 -1.6559 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1512 0.8005 0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3713 1.2071 -1.5569 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6544 -0.6528 -3.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7365 -2.5143 0.4073 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 -2.4042 0.2779 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 0.8833 1.9732 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3161 -0.7654 1.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 -1.8399 -0.9692 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -2.3096 1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 -1.0935 1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 -3.5886 1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9545 -1.2942 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8722 -3.7017 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7781 -2.6620 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9403 -1.7381 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 -1.6345 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4355 -0.0366 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0916 -0.5839 -1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8663 -2.0367 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2794 -0.1518 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 1.9604 2.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5816 0.4313 3.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9056 -1.0956 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1689 0.2716 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5297 3.0826 3.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 1.6352 3.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9435 -1.1811 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0949 -0.0271 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 0.6209 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7256 -1.2395 -2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2446 0.4565 -1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8849 -0.4748 -2.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2414 2.3415 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7903 3.7548 -1.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6504 4.7706 -1.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8086 4.1267 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0519 0.4230 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6663 2.1387 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3492 0.1538 -4.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 -2.2133 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 -0.1840 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -0.9158 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3119 -3.5964 2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 -4.4718 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4722 -1.3210 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 -0.4090 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -4.5936 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 -3.8615 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1844 -3.6833 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3786 -2.5282 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 -3.0366 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3740 -0.3568 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7583 -2.9333 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0043 1.5559 2.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 2.3587 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 -0.2473 2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9502 -0.1149 3.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 3.8334 3.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2481 3.5864 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9439 2.1309 3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7448 1.3137 4.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6226 -1.4764 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6840 1.3396 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 -1.9647 -2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 2.0942 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7144 2.2903 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3113 3.7840 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1081 4.7862 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0326 5.7795 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9352 4.5313 -2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 4.0666 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6769 3.4609 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1742 5.1486 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5554 -0.5231 1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5573 0.4096 2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8291 1.1930 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5959 2.6465 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8536 1.6339 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8946 2.9120 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0522 -0.0988 -5.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4595 1.2160 -4.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3325 -0.0484 -4.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 26 1 0 0 0 0 2 35 1 0 0 0 0 3 30 1 0 0 0 0 3 39 1 0 0 0 0 4 33 1 0 0 0 0 4 40 1 0 0 0 0 5 34 1 0 0 0 0 5 41 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 53 1 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 18 1 0 0 0 0 9 19 2 0 0 0 0 10 18 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 20 26 1 0 0 0 0 20 54 1 0 0 0 0 21 29 2 0 0 0 0 21 55 1 0 0 0 0 22 25 1 0 0 0 0 22 31 2 0 0 0 0 23 27 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 28 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 32 2 0 0 0 0 26 30 2 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 31 33 1 0 0 0 0 31 65 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 34 2 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 M END > 68780651 > 1.2 > 1 23 10 74 35 45 49 72 42 40 88 64 87 39 30 86 61 55 69 46 79 82 19 66 60 31 28 62 53 41 58 24 48 44 78 84 89 54 32 77 16 21 38 80 57 68 27 34 29 52 76 12 65 26 17 8 75 73 22 33 81 83 13 3 15 11 14 50 6 56 47 18 70 51 85 43 25 2 4 9 7 5 63 36 67 71 20 37 59 > 41 1 -0.56 10 -0.62 11 0.37 14 0.27 15 0.27 16 0.41 17 -0.14 18 0.72 19 0.41 2 -0.36 20 -0.15 21 -0.15 23 0.37 24 0.37 25 0.31 26 0.08 27 0.28 28 0.28 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 0.08 34 0.08 35 0.28 39 0.28 4 -0.36 40 0.28 41 0.28 5 -0.36 53 0.4 54 0.15 55 0.15 6 -0.81 64 0.15 65 0.15 66 0.15 7 -0.87 8 -0.84 9 -0.62 > 13.4 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 3 36 37 38 hydrophobe 4 7 9 10 18 cation 6 1 8 23 24 27 28 rings 6 17 20 21 26 29 30 rings 6 22 25 31 32 33 34 rings 6 6 11 12 13 14 15 rings 6 9 10 18 19 22 25 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0419826B00000001 > 159.1237 > 71.089 > 1200032 147 17022910064457661962 12664476 115 18342457045784144217 13782708 43 11242510199509198979 15082195 135 17131558318661706914 15183329 4 17346324778196302047 15328684 2 17240473698473159633 16990350 14 17972025956232476211 19053607 189 17969213444069360997 19304671 126 17846775222108104939 21033648 29 18339073912297543114 3178227 256 13262944279399992420 3918712 181 18040988528070009653 44249763 50 18199730579570363755 48014 12 17967820414645725701 58902169 19 15841008701290597155 5911458 16 17168437033357061799 6677587 24 16986561343687757480 > 789.51 26.24 4.72 3.88 20.61 3.36 -1 16.57 8.87 9.06 0.14 -12.05 2.81 5.24 > 1676.395 > 439.9 > 2 5 10 $$$$