5328940 -OEChem-05102406583D 65 68 0 0 0 0 0 0 0999 V2000 -3.4272 -2.3178 2.9379 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.4494 -3.9339 -1.1946 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 2.1538 0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2602 -0.2777 1.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5008 -1.3906 -2.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8664 -0.0243 -0.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9437 -2.7069 -0.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8012 0.0769 1.1756 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 3.7073 -0.3234 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7400 2.0607 0.5366 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1009 -0.7349 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8117 -0.4795 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9989 -2.2508 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7112 -1.9955 -1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9646 1.4213 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2262 2.1546 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8436 -4.1523 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 1.8001 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8327 1.9190 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 0.7037 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9064 1.4899 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 2.9150 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 2.7262 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 0.4878 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2876 1.2993 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 2.3084 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6359 3.4832 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6648 -0.8837 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1656 -0.6788 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7106 -1.4937 1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0248 -2.0259 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0265 -1.6163 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5890 2.1718 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8856 -2.9635 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3865 -2.7586 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0743 -0.1941 -3.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3470 -0.4384 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0855 -0.4803 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8432 -0.2151 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5980 -0.0075 -2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 -2.5185 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2240 -2.7409 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4644 -2.2966 -2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7263 -2.2478 -1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5181 1.7129 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0102 1.7527 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6694 1.9614 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3294 3.2314 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 -4.6803 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5814 -4.4944 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 -4.4573 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 2.3701 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5904 0.7342 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2892 3.8617 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 -0.4510 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3546 -0.2216 2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 4.3163 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8192 0.1829 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 -2.1572 1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0984 -2.0031 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 -1.3354 2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1668 -3.8548 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4106 0.7011 -2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9946 -0.1958 -3.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5596 -0.1724 -4.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 35 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 30 1 0 0 0 0 5 32 1 0 0 0 0 5 36 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 8 56 1 0 0 0 0 9 23 1 0 0 0 0 9 27 2 0 0 0 0 10 33 3 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 33 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 34 2 0 0 0 0 32 35 2 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > 5328940 > 1.2 > 16 104 84 57 51 59 8 89 74 72 43 39 97 20 23 73 30 82 41 102 79 31 70 71 48 49 77 10 29 21 46 95 28 45 33 101 61 88 32 60 25 85 66 19 65 100 55 24 26 4 91 93 27 96 107 56 78 86 98 35 9 11 53 22 81 5 15 94 6 105 67 92 54 50 99 68 38 106 2 69 47 44 103 12 76 37 90 18 64 83 42 1 63 3 52 87 14 40 80 13 75 62 17 36 34 58 7 > 40 1 -0.18 10 -0.56 11 0.27 12 0.27 13 0.27 14 0.27 15 0.27 17 0.27 18 0.28 19 0.08 2 -0.18 20 0.08 22 -0.15 23 0.31 24 -0.15 25 0.1 26 0.07 27 0.16 28 0.1 29 -0.15 3 -0.36 30 0.28 31 0.18 32 0.08 33 0.48 34 -0.15 35 0.18 36 0.28 4 -0.36 5 -0.36 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 6 -0.81 62 0.15 7 -0.81 8 -0.6 9 -0.62 > 10.2 > 13 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 cation 1 8 donor 1 9 acceptor 6 19 20 21 22 23 24 rings 6 28 29 31 32 34 35 rings 6 6 7 11 12 13 14 rings 6 9 21 23 25 26 27 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0051502C00000010 > 137.1319 > 66.011 > 10622 236 18411701002151036036 10693767 8 18268143339142248782 11227688 84 18335425694340964313 117089 54 18337681900723244442 12013929 29 7925916989479910102 12422481 6 17632865196427710654 13583140 156 14260813701771212089 1361 4 18411703197248232028 13782708 43 17846776330103924810 14118638 360 18341337781839631404 14211702 104 18411141342379621602 14340393 91 18408597067951458891 14347332 77 18411983576502152680 14931854 50 17969204794332254627 15001296 14 18113900472886610856 15183329 4 17822289106858087728 18603816 31 17488727992355049741 19958102 18 18040150725820659180 21585483 132 18335128762199760442 21599406 157 17167871902093055542 21781055 127 17486778476877607329 23536364 44 18187077403910109397 23559900 14 18335695100555090529 23569914 152 18049697673388577517 2748736 6 8358264700773952542 50009960 94 18189321400401792634 513202 73 18413393154888447815 7970288 3 18195810897357047967 > 702.09 20.48 5.19 1.94 23.87 1.09 0.52 19.75 7.7 -1.26 0.38 -2.67 1.35 -0.94 > 1485.759 > 396.2 > 2 5 10 $$$$