60193600 -OEChem-03292408253D 81 86 0 1 0 0 0 0 0999 V2000 0.1378 0.9258 1.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2927 -1.4550 -2.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3405 2.2497 -2.6483 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 0.5923 -2.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2493 -1.3565 -1.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 0.5675 -1.9572 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6564 3.0599 1.6998 N 0 0 2 0 0 0 0 0 0 0 0 0 0.2295 -2.0547 -1.3983 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6367 2.1582 -0.0823 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5599 2.2441 1.0298 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1342 1.4130 -1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7015 2.9961 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 1.2404 -2.7973 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1678 3.5538 -0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 -1.4605 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3483 -0.8068 -1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3261 -1.6887 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7359 0.4177 2.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 -1.2081 1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1656 -2.4761 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 -0.2156 2.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 -2.6766 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5432 1.1794 -2.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 0.6154 -4.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0143 3.2771 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 4.1210 2.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1098 -2.0759 -2.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 -1.7604 1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 -3.0478 1.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 0.1939 3.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 -3.4044 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6091 2.0162 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6691 -1.3340 2.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 -3.7784 1.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 -0.3565 3.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 -3.9508 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0280 1.9857 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 0.8792 1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5675 0.8078 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2877 -0.3013 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6938 -0.3050 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4582 -0.7811 -2.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 1.5934 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 2.7505 1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 0.7756 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7666 2.1112 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1367 2.4506 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 4.0002 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 2.2857 -2.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 4.1170 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 3.4926 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 4.1351 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 -0.3488 2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 1.2026 3.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4823 1.2968 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0688 0.2434 -2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -0.3930 -4.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7743 1.2272 -4.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 0.5664 -4.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0386 4.0979 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 3.5840 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 5.1111 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0019 4.1419 3.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 3.9516 3.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1527 -1.7660 -2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 -1.3885 -3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 -3.0962 -3.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 -2.5322 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 -2.9262 2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9732 0.9529 3.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2054 -3.5490 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6609 -1.7671 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9878 -4.2153 2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 -0.0237 3.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1419 -4.5210 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2063 2.1866 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9352 2.8527 -1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4151 0.9063 2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3887 -1.1802 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 -1.3736 -3.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5267 -0.8318 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 76 1 0 0 0 0 4 39 1 0 0 0 0 4 42 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 8 27 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 43 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 32 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 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 71 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 39 1 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 78 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 60193600 > 1 > 1 86 51 46 65 28 82 23 21 11 47 10 70 75 19 3 81 91 61 85 89 16 74 64 54 49 73 87 59 79 22 12 43 15 29 52 50 20 2 56 80 68 27 41 88 77 66 32 76 45 84 8 69 92 62 26 33 90 35 25 63 38 40 36 42 14 37 34 4 53 17 58 57 48 7 44 5 18 24 67 60 6 78 55 39 72 13 30 9 83 31 71 > 50 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 -0.24 16 0.71 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 25 0.41 26 0.27 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 0.08 42 0.56 5 -0.36 6 -0.66 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.4 77 0.15 78 0.15 79 0.15 8 0.05 > 7.8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 4 5 39 41 42 rings 5 8 15 17 20 22 rings 6 19 21 28 30 33 35 rings 6 20 22 29 31 34 36 rings 6 32 37 38 39 40 41 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967B4000000001 > 128.5577 > 66.219 > 10581848 31 18334288786101437987 11285246 1 16981850829642043350 11513181 2 17771326596587207931 11578080 2 17059508472770952690 12156800 1 18340207505191978144 12741549 16 13455680021299931230 13636023 51 15195278695337092585 14040221 299 16908888259814028807 16114785 44 15539754906324102001 161222 10 18270959021233289273 17809404 112 17914592996393994549 17909252 39 17274827917459576799 17980427 23 17605841300708602896 18603816 31 14751462789458564230 20587220 46 15334590357977329879 20764821 26 18339937008083123875 22121540 332 17701796969345141864 35225 105 17908119325374391487 392239 28 18055613050151471195 469060 322 17389641026514061554 57527358 35 16443343200500882755 > 820.05 9.67 4.94 4 6.11 0.15 -1.49 -1.95 -3.67 2.15 1.97 -4.32 -0.83 -2.91 > 1790.689 > 447.1 > 2 5 10 $$$$