44263578 -OEChem-04192420033D 56 59 0 1 0 0 0 0 0999 V2000 -1.1984 0.1136 1.8994 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3061 1.0272 2.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 -0.9458 2.6255 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6372 1.5104 -3.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9453 -0.8286 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 1.4585 0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 -0.5598 -3.9584 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 -0.5485 0.5506 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.0811 -1.6560 -0.2019 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2325 0.4025 -0.4343 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6232 -2.9978 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 -0.3134 -1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 -1.4369 -1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 0.7233 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 -4.1286 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 1.0824 1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1098 -5.4707 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5599 0.1596 -3.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 -0.3074 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 2.0576 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 0.0345 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3640 2.3768 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6769 0.5191 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 2.4091 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2712 1.3406 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 -6.5925 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6534 1.2826 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1489 3.1726 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3895 2.6094 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0128 0.0806 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4337 3.4257 -0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1677 -1.5583 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 1.3269 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 -3.2182 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 -2.9710 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 -2.0930 -2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 -4.1967 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 -3.9103 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0972 -5.7085 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0737 -5.4105 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -1.3444 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 2.8583 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6588 3.4043 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 -0.5095 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 2.8751 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 -6.4007 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7156 -7.5430 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -6.7009 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6170 0.8336 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9329 4.2064 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 1.8613 -3.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8040 -0.0122 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4208 -0.2047 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0567 3.9360 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9811 4.1775 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0767 2.7992 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 4 18 1 0 0 0 0 4 51 1 0 0 0 0 5 21 1 0 0 0 0 5 30 1 0 0 0 0 6 25 1 0 0 0 0 6 30 1 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 36 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 26 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 24 28 2 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 44263578 > 1 > 1 15 19 25 12 2 20 9 29 26 14 22 7 23 27 5 18 11 8 17 30 10 3 16 24 13 21 6 28 4 > 36 1 1.45 10 0.64 12 -0.12 13 -0.29 14 -0.14 16 -0.01 18 0.71 19 -0.15 2 -0.65 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 0.08 27 -0.15 28 -0.15 29 -0.14 3 -0.65 30 0.56 31 0.14 36 0.15 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.36 50 0.15 51 0.5 6 -0.36 7 -0.57 8 -0.85 9 0.49 > 8.2 > 12 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 4 7 18 anion 5 5 6 21 25 30 rings 5 8 9 10 12 13 rings 6 14 19 20 21 22 25 rings 6 16 23 24 27 28 29 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 02A3689A00000001 > 58.2731 > 61.127 > 10764073 3 17028235887674758696 11115154 58 17613704239362292119 11370993 70 18411418367311498937 11763715 3 17613173170322250910 12160290 23 17912676715051370847 12788726 201 18198038460812934039 13004483 165 17908418409211289122 13134695 92 17329719717422454215 133893 2 16054940618793144164 13583140 156 18270122443340679064 14955137 171 14419001469607958329 17349148 13 16916795028771315744 17492 54 16916771951833140257 17980427 23 17531257140629900757 20197701 30 18271238322724419769 20600515 1 17840049647120776019 20721686 124 18191860120703829915 21033648 29 18339094695833964796 21304303 282 18340192069042814239 23419403 2 17103679938866360663 3380486 145 16700067164957700559 3493558 16 17684067459926385461 376196 1 17560516188400215704 469060 322 16127538249102625503 484985 159 18263064635431737322 513532 50 17317886846589189829 5171179 24 17181927749230208533 6669772 16 18201159832320913086 9981440 41 16773806874383854874 > 601.62 9.3 6.06 2.4 7.55 14.61 2.25 -9.68 -2.56 -7.77 -0.6 0.13 -0.22 0.85 > 1286.978 > 336.5 > 2 5 10 $$$$