53383622 -OEChem-03192405593D 64 67 0 1 0 0 0 0 0999 V2000 -4.1235 -2.1945 0.5470 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8281 2.7145 0.7421 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 0.6270 -1.8753 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2044 0.7068 1.8212 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6272 1.4726 -1.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5529 -0.8040 2.5830 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8859 2.3021 -1.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 -0.4994 0.5311 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.3626 0.9440 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 -0.4837 0.7250 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0208 0.8157 1.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1366 1.8047 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1522 -1.6031 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 -1.5534 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 1.2093 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 1.4109 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 1.0561 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -1.8849 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2587 -2.1482 -1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 2.0705 1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 0.7154 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 -3.1432 -1.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 -1.4714 1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2454 -3.2710 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 2.4380 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 1.0829 -1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 -2.5679 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7021 1.9442 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9576 3.2896 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5653 0.6799 -3.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 -1.7407 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9328 -2.8369 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0682 -2.4234 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 -0.4189 3.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 1.7606 -2.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1540 -0.6099 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 0.8058 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8501 2.4732 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3304 2.4540 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 -2.5339 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 -1.4414 2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 -1.9128 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 2.4619 2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 0.0703 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 -3.7377 -2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0859 -3.9459 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 3.1082 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0412 0.6679 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 -2.9015 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8702 2.7491 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8055 3.2778 2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0539 4.3273 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 0.0904 -3.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6485 1.7189 -3.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 0.2525 -3.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8604 -1.4505 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -3.3686 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0559 -2.6326 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 -1.2915 3.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3459 0.2837 2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 0.1101 4.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2624 0.6689 -2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4563 2.0987 -3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1569 2.1483 -2.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 24 1 0 0 0 0 2 16 1 0 0 0 0 2 29 1 0 0 0 0 3 17 1 0 0 0 0 3 30 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 23 1 0 0 0 0 6 34 1 0 0 0 0 7 28 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 18 23 1 0 0 0 0 18 27 2 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 21 26 2 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 31 2 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 32 1 0 0 0 0 27 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > 53383622 > 1.2 > 1 10 9 8 3 2 7 6 5 4 > 45 1 -0.08 10 0.45 11 0.41 13 0.41 14 -0.14 15 -0.14 16 0.66 17 0.66 18 -0.14 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.11 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.43 30 0.28 31 -0.15 32 -0.15 33 -0.15 34 0.28 35 0.28 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 56 0.15 57 0.15 58 0.15 6 -0.36 7 -0.36 8 -0.81 9 0.12 > 11 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 5 1 14 19 22 24 rings 5 8 9 10 11 12 rings 6 15 20 21 25 26 28 rings 6 18 23 27 31 32 33 rings > 35 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032E91C600000001 > 119.245 > 45.674 > 10190108 129 17979100458848238819 10369192 42 17824568450371636572 1100329 8 18267872683161555947 11578080 2 18040996215723502117 12422481 6 17897136132348273920 12633257 1 18189046512796481755 12788726 201 18268991050365732843 13140716 1 18408882906308734187 13224815 77 18186513336801045523 133893 2 17749097916295064586 13540713 5 18334571352030561698 13583140 156 17274241937796757291 15484559 13 17037779614935226431 17980427 23 18265027229374506858 20600515 1 17903327361642806898 20691752 17 17095246921073168906 20764821 26 17677035872444048220 21033648 29 17625520312155917840 22393880 68 18201169840074617772 23559900 14 18200030621453298858 25147074 1 18261386771443189033 2818148 4 18342745134398827307 3380486 145 17319261274193079274 460360 51 18261941990682356603 469060 322 17751359706234465421 5252454 2 18335991908274981701 57527295 17 18266480822596538462 > 683.94 9.91 4.11 2.55 0.33 0.88 0.47 -1.95 0.69 -1.81 0.36 1.46 -0.5 -2.84 > 1474.924 > 379.6 > 2 5 10 $$$$