60190264 -OEChem-04182420363D 82 86 0 1 0 0 0 0 0999 V2000 -0.4182 0.7506 1.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 -1.1404 -1.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5694 2.6651 -1.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1154 0.4438 1.4635 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 0.8116 -1.5892 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 2.7793 1.1322 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5801 -1.9204 -1.8042 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 2.1810 0.2117 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0063 2.1145 1.0021 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2270 1.5525 -1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 2.8618 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 1.6012 -2.0746 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8565 3.6228 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 -1.3451 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6234 -0.5756 -1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 -1.7139 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 0.1438 2.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 -1.2944 1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 -2.5666 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 -0.4167 2.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3447 -2.6651 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7376 1.5225 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 1.1234 -3.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5433 3.0002 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 3.7495 2.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 -1.8080 -3.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -1.7880 1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 -3.2744 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0497 -0.0597 3.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4244 -3.4203 -1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8921 1.7846 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 -1.4150 2.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9001 -4.0341 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3438 -0.5503 3.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1991 -4.1027 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1618 0.5637 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 1.8890 -1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4830 -0.5529 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2648 0.7723 -2.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5346 -0.4486 -2.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4050 -0.8411 2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 1.6061 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1934 2.5454 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 0.8639 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0285 2.3122 -1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3110 2.3913 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 3.9065 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 2.6432 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 4.0976 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 3.6546 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 4.2350 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 -0.6826 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 0.8461 3.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3890 1.5251 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 0.6322 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4529 0.1390 -3.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6992 1.8227 -3.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 1.0821 -4.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4249 3.8910 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 3.2015 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 3.5693 2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2153 3.6590 2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2542 4.7822 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 -1.5181 -3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 -1.0498 -3.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 -2.7815 -3.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 -2.4719 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 -3.2346 2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 0.6105 4.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6594 -3.4846 -2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 -1.8017 2.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5137 -4.5753 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9204 -0.2596 4.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 -4.6975 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 2.5874 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7345 2.8327 -2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 -1.5330 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3038 0.8532 -3.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7827 -1.3180 -2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4331 -1.1507 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 -1.5875 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3220 -0.7533 3.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 75 1 0 0 0 0 4 36 1 0 0 0 0 4 41 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 31 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 32 1 0 0 0 0 27 67 1 0 0 0 0 28 33 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 36 1 0 0 0 0 31 37 2 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 37 76 1 0 0 0 0 38 40 1 0 0 0 0 38 77 1 0 0 0 0 39 40 2 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 M END > 60190264 > 1 > 1 79 53 31 41 80 58 50 36 51 71 22 73 74 66 69 59 21 83 39 56 64 77 67 23 57 40 75 49 61 24 14 76 33 13 32 29 43 70 81 38 52 10 54 2 17 19 37 12 45 16 3 48 65 78 60 68 15 62 63 82 8 26 46 42 25 18 35 55 44 5 4 28 27 7 9 30 6 47 34 11 20 72 > 50 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.36 40 -0.15 41 0.28 5 -0.66 6 -0.81 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 9 0.28 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03966E3800000001 > 136.0031 > 55.912 > 11285246 1 16841107873930270262 11578080 2 16915670391642549482 12156800 1 18197763591848865728 13726171 33 18263386744888586833 15975801 100 17968362563576471981 16114785 44 15323007062580717945 17809404 112 17983269575107015629 17980427 23 17825098212742931264 18603816 31 14826048186730486190 20764821 26 18200031884321130327 24941158 1 15503192575534629330 35225 105 17622692703862920367 469060 322 16885204930018142914 > 805.34 8.88 4.99 3.87 2.41 0.98 0.6 -4.24 -2.42 2.08 0.1 -3.22 0.16 -2.53 > 1736.169 > 444.2 > 2 5 10 $$$$