56947267 -OEChem-04162403513D 74 79 0 1 0 0 0 0 0999 V2000 -2.7564 -0.7135 -1.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 0.8296 1.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 0.8609 -3.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4564 -2.3287 -2.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 2.3067 1.5196 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0999 0.2653 -1.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2925 -2.1637 1.0416 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3566 -4.7513 0.8453 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5797 2.1720 -0.6803 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2453 1.0635 -1.7154 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8919 2.9061 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4293 0.1567 -2.0916 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0456 1.9661 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 3.1798 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 0.9781 -2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6499 1.6504 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 3.2090 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0999 3.9974 -1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3743 2.1069 2.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 4.0408 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 0.2362 -2.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 4.8431 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 4.8641 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6799 1.0616 3.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 -0.6782 -1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2625 -1.9286 -1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 -0.7276 -2.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 1.4287 3.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 -0.2764 3.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5611 -2.7365 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 -1.6526 -1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 0.4579 3.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 -1.2474 3.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -0.8802 3.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0837 -4.0075 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3174 -1.1619 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -2.9999 -1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 -2.9076 2.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2540 -2.0185 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3745 -3.8566 -1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0879 -4.1785 2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2826 -3.3658 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 1.5811 -2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 3.5694 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 3.5549 -0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1168 -0.4369 -2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3724 1.4236 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9055 2.5591 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5145 0.3193 -2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 1.5285 -3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1683 -0.2979 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 3.9870 -2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 1.7864 3.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 3.0559 3.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 4.1107 2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 5.4929 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 5.5362 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 -0.3215 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -1.6822 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 -1.0506 -3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8262 0.2792 -2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3374 2.4623 3.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7282 -0.5769 3.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 0.7441 3.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0111 -2.2893 3.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4024 -1.6360 3.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 -4.4805 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3032 -0.1147 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7346 -3.3943 -2.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3488 -2.4478 3.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9603 -1.6366 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 -4.9058 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3066 -4.7756 2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0116 -4.0330 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 16 2 0 0 0 0 3 21 2 0 0 0 0 4 26 2 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 6 51 1 0 0 0 0 7 30 2 0 0 0 0 7 38 1 0 0 0 0 8 35 2 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 15 1 0 0 0 0 12 46 1 0 0 0 0 13 15 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 17 20 2 0 0 0 0 18 22 1 0 0 0 0 18 52 1 0 0 0 0 19 24 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 23 1 0 0 0 0 20 55 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 32 1 0 0 0 0 28 62 1 0 0 0 0 29 33 2 0 0 0 0 29 63 1 0 0 0 0 30 35 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 39 1 0 0 0 0 36 68 1 0 0 0 0 37 40 2 0 0 0 0 37 69 1 0 0 0 0 38 41 2 0 0 0 0 38 70 1 0 0 0 0 39 42 2 0 0 0 0 39 71 1 0 0 0 0 40 42 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 M END > 56947267 > 1.2 > 1 17 26 46 35 43 39 19 52 3 44 23 6 30 40 18 41 21 32 37 47 33 12 48 49 42 38 14 45 31 29 34 4 51 50 36 10 27 22 13 7 25 24 9 20 28 2 16 15 8 11 5 > 57 1 -0.43 10 0.3 12 0.28 14 -0.14 16 0.57 17 0.12 18 -0.15 19 0.44 2 -0.57 20 -0.15 21 0.57 22 -0.15 23 -0.15 24 -0.14 25 0.06 26 0.63 27 0.14 28 -0.15 29 -0.15 3 -0.57 30 0.4 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 0.16 36 -0.15 37 -0.15 38 0.16 39 -0.15 4 -0.57 40 -0.15 41 0.16 42 -0.15 5 -0.48 51 0.37 52 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.62 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.62 9 0.2 > 11.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 5 5 9 14 16 17 rings 6 14 17 18 20 22 23 rings 6 24 28 29 32 33 34 rings 6 31 36 37 39 40 42 rings 6 7 8 30 35 38 41 rings 6 9 10 11 12 13 15 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0364F24300000001 > 115.9177 > 60.994 > 11285246 1 16951425375431958439 11488393 25 18122063375442910472 12156800 1 18260536836165208731 14856354 85 17396641711764337368 15684970 41 18335974316004047857 18603816 31 17538583019661814054 20764821 26 15910752897911012168 20771845 35 17630581604892054231 42626532 9 18411416185774372866 469060 322 18125475014417180002 > 820.94 10.19 7.09 4.33 13.71 0.42 3.79 -16.03 -4.83 -4.15 0.07 1.73 -0.19 3.75 > 1800.361 > 437.5 > 2 5 10 $$$$