54452137 -OEChem-04192420583D 60 63 0 1 0 0 0 0 0999 V2000 -1.5178 0.4377 -1.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4944 -0.1911 -0.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 -2.2331 -1.6164 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 3.7809 2.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 -2.6824 2.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7325 1.5564 -1.7609 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 -4.3343 -2.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 -1.1002 3.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2838 0.5944 -0.2115 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2746 2.3603 -1.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 2.6026 0.3445 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 0.9193 -1.1188 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.0839 -3.0196 -3.7292 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8949 0.6398 -0.3924 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0374 1.3454 0.8346 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1089 2.4618 0.5058 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1142 0.1420 -0.0905 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2572 2.3318 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 -1.1062 0.4868 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1295 -0.9096 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 0.1070 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2799 3.4594 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7369 -2.3897 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 -1.7077 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0546 0.3076 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 3.9734 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1819 0.6049 -1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 -1.5015 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 -0.4965 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6045 0.1412 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 -0.2830 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5433 -3.2879 -2.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 -2.2408 3.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3423 -3.3815 4.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8545 1.5667 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3424 1.5327 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 1.1325 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 3.0498 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 2.9217 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 2.7367 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7073 -1.2349 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8176 -2.5711 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 -3.2623 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4615 1.0926 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3017 3.2467 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2645 4.1377 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8043 4.9248 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 -2.1269 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0787 0.2191 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1509 0.7768 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6372 -0.8888 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9577 -0.9458 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 -3.6950 -4.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 -2.1374 -3.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 -3.7783 3.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 -3.0239 5.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 -4.1594 4.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5935 1.7354 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8016 2.3039 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7315 0.5590 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 27 1 0 0 0 0 3 23 1 0 0 0 0 3 32 1 0 0 0 0 4 22 2 0 0 0 0 5 24 1 0 0 0 0 5 33 1 0 0 0 0 6 27 2 0 0 0 0 7 32 2 0 0 0 0 8 33 2 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 35 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 13 32 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 31 2 3 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 31 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 33 34 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > 54452137 > 1.2 > 1 47 7 31 19 49 42 9 28 32 29 38 44 36 40 24 35 27 22 45 37 25 17 15 3 16 46 20 4 14 23 43 48 39 21 34 10 2 41 30 26 12 18 8 5 13 33 6 11 > 43 1 -0.26 10 -0.57 11 -0.36 12 -0.49 13 -0.8 14 -0.51 15 -0.05 16 -0.05 17 0.65 18 0.46 19 0.14 2 -0.43 20 -0.14 21 0.1 22 0.57 23 0.28 24 0.08 25 -0.15 26 0.06 27 0.66 28 -0.15 29 0.09 3 -0.43 30 0.06 31 0.3 32 0.78 33 0.66 34 0.06 35 0.66 36 0.06 37 0.1 38 0.1 4 -0.57 44 0.15 48 0.15 5 -0.23 52 0.06 53 0.37 54 0.37 6 -0.57 7 -0.57 8 -0.57 9 -0.09 > 11.8 > 10 1 10 acceptor 1 13 donor 1 14 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 12 17 19 20 21 rings 6 20 21 24 25 28 29 rings 7 1 11 12 15 16 17 18 rings > 36 > 0 > 4 > 0 > 1 > 0 > 1 > 6 > 033EDFA900000001 > 116.0908 > 51.411 > 10906281 52 18269271254406598749 11049842 53 17556002590052251434 11578080 2 16557363535422240025 12788726 201 18341599460578897383 13583140 156 14201389534975246788 13757389 114 18060416950077102615 13782708 43 15553864685439443605 16114785 44 18335997444867082930 19319366 153 18040988501777738642 20642791 35 18269541879346652689 229495 10 17171765143897126511 4258327 124 16661788728851966348 469060 322 14707782838750505954 70251023 43 17192048165533495271 7288768 16 17967544449800358048 > 662.25 11.89 4.91 3.21 28.93 0.63 -1.41 -13.79 5.74 -4.35 -1.14 -1.78 4.44 -4 > 1423.937 > 359.1 > 2 5 10 $$$$