71759727 -OEChem-04262403513D 87 92 0 1 0 0 0 0 0999 V2000 -0.9147 -0.9322 -1.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5218 -1.5578 -0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0423 -3.4352 2.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7921 0.2110 -1.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7663 0.7167 0.7765 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5963 -2.1121 0.9459 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 -1.5034 -0.7826 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.1697 0.8039 1.8923 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 -2.2260 0.6231 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2648 -1.1799 -0.4747 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2710 -1.7755 1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3777 -1.6652 -1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 -3.5352 0.8464 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1308 -2.4937 1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5309 -1.1922 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2935 0.2221 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 1.2525 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 0.3340 -1.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3624 1.0392 -1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0462 2.4787 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 0.5960 -2.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0014 2.1641 1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1891 -3.8558 1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 -0.1048 -0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 -3.9389 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6755 -2.3666 -1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 0.2114 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3277 0.1101 3.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6062 1.2819 -2.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 3.8277 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 0.3782 -3.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8205 3.1306 2.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4852 0.3563 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 1.0696 -3.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7188 4.8057 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7168 0.6146 -4.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6791 4.4602 2.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6844 0.3812 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4072 0.6173 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 0.6922 2.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9505 0.8122 2.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8511 1.0575 -1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2082 0.4241 -1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3017 -0.1741 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -3.1729 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 -0.2475 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 -2.2586 2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 -0.7048 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -1.1634 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 -2.7218 -1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0893 -4.0975 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 -1.5736 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 -3.0187 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 -3.1545 2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 0.3433 -2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 1.1366 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0839 -3.3806 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3615 -4.9379 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 0.5910 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 0.1613 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9761 -3.6278 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0078 -5.0318 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 -3.5450 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 -3.4151 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 -2.3240 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 -2.1079 -2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9287 0.7317 3.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 -0.0563 3.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 -0.8295 3.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4519 1.6290 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9302 4.1133 -1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6572 0.0245 -4.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7845 2.8710 3.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7465 1.2550 -4.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6064 5.8461 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 0.4444 -5.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5353 5.2352 3.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8633 -3.6729 3.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6298 0.3110 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 0.8390 3.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6529 1.0393 3.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7247 1.1984 -2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7735 2.0576 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9808 1.1894 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4057 -0.3686 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8171 -1.1586 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3555 -0.3412 0.0476 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 15 2 0 0 0 0 3 23 1 0 0 0 0 3 78 1 0 0 0 0 4 33 1 0 0 0 0 4 42 1 0 0 0 0 5 39 1 0 0 0 0 5 44 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 28 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 45 1 0 0 0 0 10 12 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 23 1 0 0 0 0 13 25 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 16 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 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 29 2 0 0 0 0 20 22 1 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 22 32 2 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 33 2 0 0 0 0 27 38 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 34 1 0 0 0 0 29 70 1 0 0 0 0 30 35 1 0 0 0 0 30 71 1 0 0 0 0 31 36 1 0 0 0 0 31 72 1 0 0 0 0 32 37 1 0 0 0 0 32 73 1 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 74 1 0 0 0 0 35 37 2 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 79 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 42 43 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 43 44 1 0 0 0 0 43 84 1 0 0 0 0 43 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 M END > 71759727 > 1 > 2 3 35 91 96 100 50 57 79 94 31 56 44 99 98 64 95 27 48 40 58 39 63 12 87 68 1 20 14 54 47 88 59 84 71 28 32 67 36 77 78 16 6 55 49 80 61 24 60 69 37 89 23 43 76 29 42 75 5 33 25 86 72 11 83 53 13 73 82 10 81 7 74 17 93 38 4 26 62 30 70 92 15 8 85 22 34 21 66 46 9 19 65 41 18 97 90 51 52 45 > 51 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 0.71 16 -0.24 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 24 0.41 26 0.27 27 -0.14 28 0.26 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 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 -0.15 42 0.28 44 0.28 5 -0.36 6 -0.66 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.4 79 0.15 8 0.05 80 0.15 81 0.15 > 8.2 > 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 8 16 17 20 22 rings 6 19 21 29 31 34 36 rings 6 20 22 30 32 35 37 rings 6 27 33 38 39 40 41 rings 7 4 5 33 39 42 43 44 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0446F76F00000002 > 153.2015 > 66.077 > 11434127 23 18413111658199842278 11477941 20 17704063010458165253 14068700 675 17898020259523637835 14856354 85 18341066188938525574 15336146 87 17750790133720964292 15484559 13 14034275591271194802 15513586 35 17774719869795374296 15968369 153 17845934151384439792 21223535 225 17988644044073746564 21792965 68 18340757183928855324 27425 322 17625552190104762197 3552219 110 17825410697515166859 469060 322 17096105648735143139 48014 12 17967813860087365540 508706 21 18273210894119863408 6086070 43 18339624725495805474 > 861.21 17.15 4.74 4 47.52 1.45 -2.62 4.38 -3.26 -8.96 3.97 -5.41 0.59 1.52 > 1870.11 > 468.6 > 2 5 10 $$$$