60193734 -OEChem-04242422143D 81 85 0 1 0 0 0 0 0999 V2000 8.6305 -0.0207 0.8888 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4770 1.5049 1.9228 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3673 1.9336 -0.0139 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 -1.3254 -1.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4305 -1.2231 0.8732 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2526 -2.1891 4.2693 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3032 -1.6516 1.6717 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 -2.1497 -1.3083 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.4963 1.4580 1.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 -2.1364 0.8345 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1492 -1.4809 -0.5710 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8671 -1.3264 1.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9718 -2.3287 -1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 -3.0011 2.0723 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4328 -2.2769 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9514 0.5733 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2973 -0.8108 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0895 1.2934 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -0.2998 -2.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5735 0.7069 -1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6714 2.6363 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 -0.0557 -2.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 2.7069 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7505 -2.9479 3.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1988 -3.7770 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -0.8804 -1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1601 -3.2643 -1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3627 1.1643 3.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9171 0.9129 -1.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 3.8002 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2813 -0.6209 -3.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 3.8842 1.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1217 -0.3988 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4361 0.3519 -3.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 4.9850 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6202 -0.4174 -3.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7449 5.0241 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0628 0.1817 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3491 -0.5337 -1.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2311 0.6275 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5174 -0.0878 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4584 0.4928 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7078 0.9666 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -3.1462 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 -0.4791 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 -1.5189 2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 -0.2685 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7263 -2.1167 -2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -3.3782 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 -3.5036 2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 -2.6381 2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 -3.0180 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9551 -1.3199 1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 -0.5966 -2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 0.6298 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6982 -2.5061 2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9636 -3.9608 3.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2099 -3.5024 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 -4.8456 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5379 -3.6625 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 -0.9566 -2.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 -0.0747 -1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -4.2138 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 -3.1826 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 -3.3344 -2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 2.0112 3.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9534 0.2879 3.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 1.0126 3.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5728 1.5036 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8477 3.7859 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 -1.2243 -4.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5502 3.9238 2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4778 0.5115 -3.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 5.8837 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0248 -0.8588 -4.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 5.9544 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9410 -2.1942 4.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 0.3164 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 -0.9845 -2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1628 1.0814 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4691 -0.1977 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 43 1 0 0 0 0 3 43 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 17 2 0 0 0 0 6 24 1 0 0 0 0 6 77 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 24 1 0 0 0 0 14 25 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 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 21 23 1 0 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 23 32 2 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 33 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 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 1 0 0 0 0 32 72 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 37 2 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 40 1 0 0 0 0 38 78 1 0 0 0 0 39 41 2 0 0 0 0 39 79 1 0 0 0 0 40 42 2 0 0 0 0 40 80 1 0 0 0 0 41 42 1 0 0 0 0 41 81 1 0 0 0 0 42 43 1 0 0 0 0 M END > 60193734 > 1 > 1 20 25 22 50 24 49 28 15 35 36 23 44 41 31 32 33 14 9 40 38 21 42 6 47 30 51 2 18 10 17 43 19 34 4 45 3 7 16 46 5 26 12 8 13 29 48 37 11 39 27 > 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.56 40 -0.15 41 -0.15 42 -0.14 43 1.16 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 > 8.2 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 31 34 36 rings 6 21 23 30 32 35 37 rings 6 33 38 39 40 41 42 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967BC600000001 > 126.705 > 50.837 > 10290309 65 17617377728853186716 10930396 42 18261968396394851633 11434127 23 18336559252243262326 12082328 90 13830138308717667284 12156800 1 16663709618784084055 12655364 131 17460570577573173810 13560911 43 18129360714163505984 13690498 29 11600002163490894318 15131766 46 17060347296663090434 15513586 35 18131078116834212616 15968369 153 18130802173770610796 16114785 44 18201449026023540067 16708801 149 18337117778940038372 21792965 302 16343124935668464106 21792965 68 18335976511718831516 22956985 138 16818290112509195131 27425 322 17620488913220445789 3552219 110 16558469815781324919 44426701 194 17272305547992936825 469060 322 18059295486697955335 508706 21 18338809918254250356 6371009 1 18342447163207399644 > 830.55 16.05 5.08 3.93 48.03 4.8 -0.04 5.42 -2.12 -5.25 2.87 -6.45 -2.24 2.87 > 1797.846 > 457.9 > 2 5 10 $$$$