56925343 -OEChem-05042419553D 79 83 0 1 0 0 0 0 0999 V2000 -7.3006 1.9413 3.1209 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 0.4667 0.1176 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8196 -2.9510 1.4582 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3424 -1.2313 -2.3855 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 0.6565 -2.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 -2.0010 0.6011 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -2.9615 -0.8641 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 -0.4877 -0.4864 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 2.6465 -1.3394 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 -4.2871 1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6263 -5.4035 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1744 -5.7003 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 -3.3117 0.3925 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2131 -3.0542 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 -1.9548 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0632 -0.7324 0.6191 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5223 -0.8161 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 -2.8664 -0.9228 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2988 0.3372 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1174 -2.9442 -2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1614 1.6249 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5347 1.6212 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9377 -3.9478 -1.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 -1.4506 -1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4728 2.8445 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2066 2.8351 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 2.9165 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 4.0477 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 0.9547 -0.6691 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7536 2.7608 -1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5306 4.0433 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3738 3.2684 -2.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 1.4752 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 1.3697 -1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6214 1.5999 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4435 0.5237 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7046 2.7913 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3487 0.6389 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6098 2.9066 1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4320 1.8305 2.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 -3.8438 2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 -5.6911 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 -5.5080 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5789 -5.9991 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -6.1904 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 -3.7375 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 -1.7483 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 -1.9188 -1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8416 -2.8586 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0078 -0.7211 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5737 -0.7454 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9807 -1.7666 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 -2.9936 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4658 0.1497 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2777 0.4134 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 -3.9773 -2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8246 -2.4006 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 -2.4468 -2.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6322 -4.9440 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0312 -3.8943 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 -3.8444 -2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2652 2.8429 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 2.1496 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6021 3.8772 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7112 -0.8061 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 5.0024 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 1.3717 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 3.3162 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 1.7057 -1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0589 4.9812 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2214 3.0764 -3.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 4.3484 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0915 0.8896 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5217 2.4742 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 3.1758 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3912 -0.4093 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0677 3.6362 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9892 -0.1985 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6744 3.8338 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 14 2 0 0 0 0 4 24 2 0 0 0 0 5 34 2 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 47 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 24 1 0 0 0 0 8 29 1 0 0 0 0 8 65 1 0 0 0 0 9 32 1 0 0 0 0 9 34 1 0 0 0 0 9 75 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 53 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 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 31 1 0 0 0 0 26 62 1 0 0 0 0 27 30 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 31 2 0 0 0 0 28 66 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 35 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 76 1 0 0 0 0 37 39 2 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 78 1 0 0 0 0 39 40 1 0 0 0 0 39 79 1 0 0 0 0 M END > 56925343 > 1 > 1 10 20 23 30 14 3 8 5 29 26 19 31 15 25 18 27 32 13 11 17 4 16 28 12 22 6 7 9 24 2 21 > 52 1 -0.19 10 -0.19 11 -0.2 12 -0.2 13 0.43 14 0.57 15 0.27 16 0.28 18 0.36 19 0.14 2 -0.36 20 0.3 21 0.08 22 -0.14 24 0.57 25 -0.14 26 -0.15 27 0.14 28 -0.15 29 0.36 3 -0.57 31 -0.15 32 0.3 33 0.14 34 0.57 35 -0.14 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.19 41 0.1 42 0.1 43 0.1 44 0.1 45 0.1 47 0.36 5 -0.57 6 -0.9 62 0.15 65 0.37 66 0.15 7 -0.66 70 0.15 75 0.37 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.73 9 -0.73 > 6.4 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 6 2 16 17 19 21 22 rings 6 21 22 25 26 28 31 rings 6 35 36 37 38 39 40 rings > 40 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 03649C9F00000001 > 105.5789 > 55.851 > 10305334 12 18343861143059193925 10439779 11 17976804713140053688 11513181 2 18127408067813005310 12677640 9 18195809802551525995 14020679 6 18129664235049579113 14363568 33 18120369857100895326 14705955 166 17555156318222872808 14765038 42 18411419548770753740 15264996 55 17754696569253320450 15320467 1 18120352286795583766 15351339 4 17833518539430353239 16067690 210 16559022770955478449 16112460 7 18338512044992105376 16992779 147 18338804398783387026 19319366 153 18341890779530616328 20764821 26 18189593056560368766 21133410 38 18341043103447404087 4112364 45 17985563165327758489 4616759 239 17620735616100386872 4756261 7 18336840788014374523 6679774 75 17895777177960560034 > 772.51 15.26 7.9 2.18 5.98 8.79 -0.27 -17.1 10.59 -5.25 1.94 3.57 -0.08 -3.73 > 1633.6 > 432.3 > 2 5 10 $$$$