72677307 -OEChem-04162403373D 70 75 0 1 0 0 0 0 0999 V2000 8.1250 2.8966 -2.4628 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2415 -3.1025 2.5755 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8194 2.3658 1.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7381 -5.7998 -1.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9221 2.8126 -0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8065 1.1386 -0.4151 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 0.1861 1.4392 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 -3.2368 0.4381 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 0.6239 0.8322 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 0.2121 0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 0.7555 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 1.0866 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 0.6551 1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1676 -1.3147 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -1.9205 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.2921 1.3679 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0454 -2.2772 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 2.5078 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 -3.4834 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 -1.8564 2.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0451 1.1576 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3624 -2.2822 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7871 2.5892 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 -4.6805 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 -3.4732 -1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 -4.6539 -1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3817 3.0620 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5822 2.1917 -1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 1.2047 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7712 3.1374 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9717 2.2670 -1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5662 2.7400 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 0.5295 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0373 2.4516 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 -6.9763 -1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4280 1.1012 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0029 3.0234 -1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1982 2.3482 -1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4634 3.3056 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 1.5825 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 0.0234 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1846 2.0496 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 0.6074 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6827 1.7418 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4629 0.2073 2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0711 -1.5059 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 2.8851 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 3.2023 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 -3.9294 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 -1.9968 3.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 -1.1942 3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 -1.3800 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2465 -5.5647 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9307 -3.4664 -1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 -0.2986 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 -3.4413 3.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7736 3.3743 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1308 1.8212 -2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1668 3.5136 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5859 1.9556 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6539 -0.4428 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 3.0113 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5344 -7.7904 -1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 -7.2632 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 -6.8762 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3587 0.5758 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8228 3.9915 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5536 3.2958 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1686 4.3449 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2149 2.6509 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 20 1 0 0 0 0 2 56 1 0 0 0 0 3 21 2 0 0 0 0 4 26 1 0 0 0 0 4 35 1 0 0 0 0 5 32 1 0 0 0 0 5 39 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 49 1 0 0 0 0 9 21 1 0 0 0 0 9 29 1 0 0 0 0 9 55 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 28 31 2 0 0 0 0 28 58 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 33 36 1 0 0 0 0 33 61 1 0 0 0 0 34 37 2 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 38 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > 72677307 > 1 > 1 48 17 42 62 118 78 119 96 11 90 33 21 22 57 19 3 38 39 34 79 91 106 7 108 117 12 93 89 27 97 69 67 70 113 75 10 53 95 82 26 40 36 46 6 35 9 13 59 114 81 111 109 44 110 86 56 5 71 105 63 77 87 45 52 23 99 47 54 49 104 94 20 55 4 68 66 61 32 73 29 15 74 37 115 14 83 8 107 51 25 65 18 31 80 103 88 76 102 41 84 100 98 116 85 43 24 101 92 28 50 58 2 16 30 72 60 112 64 > 52 1 -0.19 10 0.16 11 0.21 12 0.21 13 0.3 14 -0.16 15 -0.33 16 0.48 18 0.41 19 -0.15 2 -0.68 20 0.28 21 0.69 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.12 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.28 36 -0.15 37 -0.15 38 0.19 39 0.28 4 -0.36 49 0.27 5 -0.36 52 0.15 53 0.15 54 0.15 55 0.37 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.69 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.66 8 0.03 9 -0.55 > 9.2 > 15 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 1 8 donor 1 9 donor 4 6 10 11 12 rings 5 8 14 15 17 19 rings 6 17 19 22 24 25 26 rings 6 23 27 28 30 31 32 rings 6 29 33 34 36 37 38 rings 6 7 10 13 14 15 16 rings > 39 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454F7BB00000001 > 130.1987 > 76.308 > 10190206 1 18263356061351333484 10794284 68 18116729597719346435 10952577 141 18114760308001866996 10985338 15 18337400339698715959 11410812 94 18265901449036837148 11445158 3 17828744163188593846 11621639 254 17610639870337493276 11720765 8 8790012165320682623 11991303 11 18409448106861876501 13008946 62 18191332492330057805 13540713 4 17700965794325996256 13540713 5 18115566245856036210 13690498 29 18053949725556387238 13757389 114 18339647853446340605 13911987 19 18341049627888316345 14114211 80 18341339894103808609 14294032 229 18338241565099608515 14556957 393 17828213417363818452 14790565 3 18340758252900718121 15198563 99 18051409870754833615 15392192 104 18338520743250712409 15444296 8 17911243033039345959 15705408 1 17118303417983900903 16114785 44 17969796356909026712 17980427 26 16951390054058630306 18365409 1 18339360876769407493 19319366 153 17771317831159427609 20505436 4 18186802469878330192 21365058 27 18341334410079015397 21583282 1 17895483522968275486 21772528 278 18341890780100361333 24771750 20 18270402659649508719 3103668 31 18196366142740644119 3178227 256 18051401878063360123 3388396 114 17180265811899760244 44880568 143 18195252342179070588 563151 40 18408603681937207739 6058803 2 18116969226893619842 6703917 75 18343030973642903769 6898599 12 18338801229572158788 9658208 31 18200297914131455072 > 751.93 18.6 8.27 1.96 4.96 16.56 -0.5 -33.45 7.46 -9.7 4.28 2.13 0.37 -5.49 > 1653.614 > 409.7 > 2 5 10 $$$$