71298196 -OEChem-04192419373D 72 74 0 1 0 0 0 0 0999 V2000 1.8028 0.6714 -0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 -0.2430 1.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 -0.1382 0.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3946 -1.4011 -0.8945 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 0.5468 0.6885 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4506 2.6223 0.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 3.0526 -0.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8903 -1.2024 -2.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1291 -2.7801 1.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -0.3723 1.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7946 -3.0928 -1.3072 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5474 -0.9916 -0.8468 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 -1.7814 3.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3101 -4.3322 -0.6694 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8528 1.9090 -2.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 3.2623 -1.3325 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2481 1.9427 0.2361 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 0.6966 1.6287 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9291 -0.0852 -0.2104 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3057 2.0142 0.9586 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2439 1.7893 -0.1175 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9237 0.9696 0.4364 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4387 -0.0262 2.1234 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2163 0.6971 -0.4960 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9541 -1.4377 -0.9321 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6979 -0.4400 1.1215 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2413 -2.1973 -0.5856 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1125 -1.8279 0.6264 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4480 -0.1629 -0.1793 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2792 -1.8306 -0.8932 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2293 -0.7095 -1.3233 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7675 0.6320 -0.7393 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7535 -1.3883 2.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 -3.5086 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7455 1.7632 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 3.1207 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 4.2594 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 0.9373 2.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8835 -0.2763 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 2.7170 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 1.3019 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 1.5552 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 0.5913 2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2326 0.9537 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0666 -2.0228 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7403 -0.4803 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 -2.4170 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0576 -2.1323 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3501 0.3684 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3010 -1.7107 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2909 -0.6734 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 0.8875 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 -2.1512 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 -1.3476 3.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 1.9289 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7474 -3.3458 -2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4272 -4.0443 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1169 2.7343 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6499 3.5035 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3810 2.7029 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7359 1.5734 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7648 -0.9031 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1391 -2.8238 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4994 -0.5205 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9056 -3.0605 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5631 -0.8504 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 -2.6507 3.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 -5.1624 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4715 2.6405 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 4.1405 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6709 5.2073 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8649 4.2784 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 18 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 26 1 0 0 0 0 5 32 1 0 0 0 0 6 20 1 0 0 0 0 6 58 1 0 0 0 0 7 21 1 0 0 0 0 7 59 1 0 0 0 0 8 25 1 0 0 0 0 8 62 1 0 0 0 0 9 28 1 0 0 0 0 9 63 1 0 0 0 0 10 29 1 0 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 65 1 0 0 0 0 12 31 1 0 0 0 0 12 66 1 0 0 0 0 13 33 1 0 0 0 0 13 67 1 0 0 0 0 14 34 1 0 0 0 0 14 68 1 0 0 0 0 15 35 1 0 0 0 0 15 69 1 0 0 0 0 16 36 2 0 0 0 0 17 24 1 0 0 0 0 17 36 1 0 0 0 0 17 55 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 33 1 0 0 0 0 23 43 1 0 0 0 0 24 29 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 34 1 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 35 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 M END > 71298196 > 1.2 > 1 16 32 42 31 26 30 18 37 39 28 15 20 33 14 11 41 40 36 21 23 27 34 38 24 2 7 8 10 17 29 35 9 13 22 19 5 12 3 6 4 25 > 48 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.57 17 -0.73 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 24 0.3 25 0.28 26 0.56 27 0.28 28 0.28 29 0.56 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.28 35 0.28 36 0.57 37 0.06 4 -0.56 5 -0.56 55 0.37 58 0.4 59 0.4 6 -0.68 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 8 -0.68 9 -0.68 > 12.6 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 17 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 18 20 21 22 23 rings 6 4 19 24 25 27 29 rings 6 5 26 28 30 31 32 rings > 37 > 14 > 1 > 0 > 0 > 0 > 1 > 2 > 043FEC9400000001 > 105.8236 > 152.473 > 10258939 38 17176877099639667466 105312 117 16153717522080772651 11062273 19 18410863179424992724 11136131 41 18338509850965053986 11578080 2 16154847927772084988 12202916 173 18333723629552016234 12892183 10 9799689303386744289 1361 2 18126004012511734152 13757389 114 15884034446616580562 1454969 45 18411707612875772988 15082195 135 18335433365627412924 15163728 17 14490480729446288163 15183329 4 16370442245967280566 17909252 39 18200311160021598793 19315092 285 17561086951104487160 19958102 18 18190741934241733807 21458453 9 12103266265963910415 22393880 68 18114454622246190561 23559900 14 18411981343029546752 23572383 38 18337111262619451530 249057 3 18053392006715110585 3459 83 18340772546620593817 4015057 19 18412271648406374672 4098825 35 18413106174338579181 439807 62 18057882636306320679 44317340 157 18411705413319838729 46194498 28 18189894400193084013 5283173 99 18041839631278484849 5326457 24 18201439228744098205 9709674 26 18263945309806232946 > 662.55 14.96 4.47 2.14 6.04 0.28 -1.23 -4.6 7.4 -5.36 1.13 1.24 -0.86 1.66 > 1368.349 > 369 > 2 5 10 $$$$