44825537 -OEChem-04262414143D 80 84 0 1 0 0 0 0 0999 V2000 4.2573 3.1953 1.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7114 -1.8054 1.7852 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8752 0.4971 2.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4048 -2.0611 1.3484 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5565 1.4271 0.2947 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8931 -1.7465 -0.4202 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6458 2.1095 0.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 -2.7727 -0.6534 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 2.0082 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8158 2.7869 -2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 2.3972 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1050 -0.9812 0.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7640 2.6361 -3.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 2.2435 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8323 0.3488 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 3.0210 -2.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 2.2693 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5883 1.6203 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1502 -0.8318 1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 0.3325 2.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8285 -1.5581 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2431 4.4029 1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 3.8623 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7755 3.1416 2.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8273 2.5787 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -2.2664 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1906 0.8467 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7703 -2.3901 -1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1044 -2.6551 0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9192 -0.1592 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -2.9024 -1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8132 -3.1675 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -3.2914 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7984 -0.9833 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 -3.8407 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7834 -0.2881 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5419 -1.9365 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4453 -2.7810 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5268 -1.2412 -1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4060 -2.0653 -1.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3566 0.9428 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 3.8518 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 2.4514 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 1.7796 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0238 3.4390 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4897 -1.7015 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 1.5969 -3.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 3.2604 -4.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 2.5918 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 1.1812 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7519 0.6534 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0935 0.2669 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6355 2.8351 -3.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3477 4.0964 -2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3099 2.4223 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5035 1.9363 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2521 -1.7573 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1287 -0.6472 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9485 0.1065 2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6627 0.4777 2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1671 -1.5320 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0419 4.8964 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8394 5.1194 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 3.6314 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9434 4.5610 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8150 3.2335 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1596 2.8453 2.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4975 2.7729 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0851 1.8327 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 -2.0887 -2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -2.5879 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 -2.9917 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -3.4654 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1695 -0.8319 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4236 -4.5538 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6221 -4.4359 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6593 0.3493 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1996 -1.3414 -2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2178 -2.8037 -2.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2971 -3.4347 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 21 2 0 0 0 0 3 27 2 0 0 0 0 4 38 2 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 21 1 0 0 0 0 6 26 1 0 0 0 0 6 61 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 27 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 8 80 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 41 1 0 0 0 0 10 13 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 14 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 19 1 0 0 0 0 12 21 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 16 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 18 20 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 25 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 34 2 0 0 0 0 30 36 1 0 0 0 0 31 33 2 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 33 35 1 0 0 0 0 34 37 1 0 0 0 0 34 74 1 0 0 0 0 35 38 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 39 2 0 0 0 0 36 77 1 0 0 0 0 37 40 2 0 0 0 0 39 40 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 M END > 44825537 > 1.8 > 4 58 28 67 88 40 25 74 68 87 50 59 5 34 27 52 91 79 31 97 20 35 100 76 49 89 64 99 55 86 38 29 33 78 14 71 60 7 61 37 19 56 24 22 30 84 11 81 90 92 70 39 43 36 9 32 82 8 51 47 46 73 21 17 1 94 54 98 15 85 12 66 95 72 26 45 2 53 62 41 6 65 42 57 23 96 75 83 10 13 77 44 48 18 69 80 3 63 93 16 > 41 1 -0.57 12 0.06 15 0.3 17 0.57 18 0.3 2 -0.57 21 0.57 24 0.3 25 0.3 26 0.12 27 0.54 28 -0.15 29 -0.15 3 -0.57 30 0.09 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 0.2 36 -0.15 37 0.12 38 0.57 39 -0.15 4 -0.57 40 -0.15 5 -0.66 6 -0.55 61 0.37 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.37 9 0.06 > 14.4 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 donor 5 7 22 23 24 25 rings 6 26 28 29 31 32 33 rings 6 30 34 36 37 39 40 rings 6 5 12 15 18 19 20 rings 6 9 10 11 13 14 16 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02ABFBC100000004 > 103.8869 > 55.825 > 10439779 11 18339080500814103364 10883706 163 18408598141904045541 13111901 51 18271536333615637369 15320291 9 17616539892539374477 15406563 47 17246671461004904853 16112460 7 18334857212485463847 16708801 149 18336274517349476829 21298829 104 18340769338211023410 22122407 14 18408888463960141498 2838139 119 18341893012840263482 4144715 1 18191596444056770450 42767 46 18334288799212400945 50742298 180 17822867471222775785 6371009 1 18408880759189102407 > 779.78 21.47 6.1 2.27 7.45 1.76 0.87 8.24 -7.62 3.44 0.11 -0.18 1.59 -4.94 > 1660.634 > 429.1 > 2 5 10 $$$$