176873 -OEChem-04262412483D 82 83 0 1 0 0 0 0 0999 V2000 0.9549 -0.0226 -2.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 1.6314 -1.9008 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 -1.8992 1.2775 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 -1.2437 2.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0165 -2.7699 -1.6544 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4669 -5.6922 0.9214 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 -5.2438 -0.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 1.4627 -0.0836 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4848 0.1565 -0.5974 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9561 -0.5017 -0.1269 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 -3.0417 -0.6863 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 -3.3955 0.4401 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9307 0.1772 0.7258 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3184 -0.0844 0.7014 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2581 0.7582 2.5347 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 1.8908 -0.8831 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6511 2.9267 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 0.9231 0.1565 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4321 0.6079 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0673 -1.1672 -0.7676 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6667 1.3981 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7685 3.3748 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 4.1267 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 -1.2117 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1323 1.6365 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1804 1.0832 1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 -0.3416 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 -2.0731 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 -2.8791 0.2853 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0724 3.1102 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1200 -1.4670 0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8623 -0.3579 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1509 -3.7505 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4922 -3.8933 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 -3.2789 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4906 3.5808 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5984 4.0042 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4351 4.9453 1.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5428 5.3685 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5661 -4.9526 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9612 5.8391 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1090 0.2657 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 2.3643 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 2.5215 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 1.0756 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 -1.4436 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 3.8211 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 4.1294 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4223 2.5487 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 4.8950 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 3.8610 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2885 4.5840 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 0.6856 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8623 -2.2478 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -0.8840 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3658 1.4940 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9803 1.1891 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 0.1203 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 1.8429 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 0.9755 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 -0.7902 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 -0.6937 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0606 0.6943 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 -2.8342 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4648 0.2545 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2423 -1.3865 -0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 -3.1205 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7406 -4.0961 1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0624 -3.1746 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 -3.7859 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -3.9757 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 -4.8822 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8596 2.8940 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 3.6656 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7604 5.3116 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1792 6.0654 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9189 6.9015 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7564 -6.4838 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1844 0.0302 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3918 -0.4678 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1707 0.8361 2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4556 1.0592 3.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 21 2 0 0 0 0 3 28 2 0 0 0 0 4 31 2 0 0 0 0 5 35 2 0 0 0 0 6 40 1 0 0 0 0 6 78 1 0 0 0 0 7 40 2 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 53 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 10 61 1 0 0 0 0 11 28 1 0 0 0 0 11 34 1 0 0 0 0 11 67 1 0 0 0 0 12 29 1 0 0 0 0 12 35 1 0 0 0 0 12 70 1 0 0 0 0 13 32 1 0 0 0 0 13 42 2 0 0 0 0 14 42 1 0 0 0 0 14 79 1 0 0 0 0 14 80 1 0 0 0 0 15 42 1 0 0 0 0 15 81 1 0 0 0 0 15 82 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 18 45 1 0 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 30 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 29 64 1 0 0 0 0 30 36 2 0 0 0 0 30 37 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 40 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 35 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 36 38 1 0 0 0 0 36 73 1 0 0 0 0 37 39 2 0 0 0 0 37 74 1 0 0 0 0 38 41 2 0 0 0 0 38 75 1 0 0 0 0 39 41 1 0 0 0 0 39 76 1 0 0 0 0 41 77 1 0 0 0 0 M END > 176873 > 1.2 > 2 26 44 42 28 41 37 38 36 40 16 31 27 43 22 13 35 17 11 19 20 15 39 7 4 8 32 25 23 30 24 18 5 9 10 34 12 29 21 3 14 6 1 33 > 51 1 -0.57 10 -0.73 11 -0.73 12 -0.73 13 -0.7 14 -0.85 15 -0.85 16 0.36 18 0.36 19 0.57 2 -0.57 20 0.36 21 0.57 25 0.14 26 0.3 28 0.57 29 0.36 3 -0.57 30 -0.14 31 0.57 32 0.25 33 0.06 34 0.36 35 0.57 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.66 41 -0.15 42 0.55 5 -0.57 53 0.37 6 -0.65 61 0.37 67 0.37 7 -0.57 70 0.37 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.5 79 0.4 8 -0.66 80 0.4 81 0.4 82 0.4 9 -0.73 > 11 > 17 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 14 donor 1 15 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 17 22 23 hydrophobe 3 6 7 40 anion 4 13 14 15 42 cation 6 30 36 37 38 39 41 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 32 > 0002B2E900000002 > 111.723 > 86.391 > 10439779 11 18337388245076084434 10864689 126 18197784306887571316 10940486 97 18261126157091798941 12677640 9 18412265060074423589 14068700 675 18190742122877721446 14725015 67 18266177416594252243 15400415 2 17977108959258199996 15444296 121 18408889516722871044 15968369 153 18127689546287759918 16664035 7 18196929083491954067 4616759 239 18200582610861126312 9896288 288 18410575089301730242 9961470 85 18124035633421766150 > 783.41 16.16 9.15 1.6 42.24 3.64 -0.23 -5.06 -8.13 -21.51 -0.96 0.96 -0.43 0.6 > 1604.223 > 444.5 > 2 5 10 $$$$