69798893 -OEChem-04252408213D 65 68 0 0 0 0 0 0 0999 V2000 2.4233 -2.3725 1.6389 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 -1.4054 -0.4297 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5581 4.3549 0.2313 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 -1.5695 -0.4178 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5285 -0.2096 -1.1198 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9589 -1.4136 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2855 -2.6981 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0705 -0.2003 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -2.8990 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6195 -0.4150 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1192 -1.6433 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8241 0.8244 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 -1.8530 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6883 1.6312 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 1.1903 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 3.1695 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 2.8037 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 2.3627 1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4315 -1.4470 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 -1.9858 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 -0.9494 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 -1.5288 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6423 -2.0266 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 -0.9901 -1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9133 4.7437 1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4171 5.2040 -0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5264 -2.1072 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0216 -2.0814 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5587 -0.6866 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0468 0.0230 1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5355 1.3047 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0119 1.0398 -1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5214 1.8302 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1678 -1.4766 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9233 -1.2898 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 -3.5573 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1245 -2.6560 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1328 0.0364 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4823 0.6585 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1325 -3.2648 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3872 -3.6829 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 1.3591 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 0.5825 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 -1.0161 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 3.3956 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 2.6047 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2372 -2.3886 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 -0.5260 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 -2.4520 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2227 -0.5984 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3592 5.6826 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 4.9073 2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1863 3.9896 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8013 6.0850 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 4.6708 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 5.5785 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3394 -1.5354 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2436 -3.1507 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 -1.2150 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2204 -2.6708 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5766 -2.5714 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0519 -0.3951 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9263 1.8933 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9781 1.4032 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8970 2.8270 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 2 44 1 0 0 0 0 3 16 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 22 1 0 0 0 0 4 27 1 0 0 0 0 4 59 1 0 0 0 0 5 29 1 0 0 0 0 5 32 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 10 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 15 18 2 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 69798893 > 1 > 1 45 78 25 16 27 69 38 49 50 87 62 20 35 44 36 101 108 89 102 46 75 58 64 29 11 7 70 18 67 59 95 63 57 99 97 110 91 53 90 4 82 68 80 105 106 26 17 77 33 72 73 3 12 79 98 9 104 92 5 74 66 111 94 47 8 42 109 21 43 14 83 19 60 55 84 56 37 32 39 100 85 54 10 6 52 107 61 41 34 103 81 65 93 22 13 48 2 31 71 76 88 28 15 86 30 96 23 40 51 24 > 45 1 -0.57 10 -0.17 11 -0.12 12 0.03 13 0.62 14 -0.15 15 -0.15 16 0.1 17 -0.15 18 -0.15 19 0.12 2 -0.55 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 0.37 26 0.37 27 0.37 28 0.14 29 0.17 3 -0.84 30 -0.15 31 -0.15 32 0.16 33 -0.15 4 -0.87 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 59 0.4 62 0.15 63 0.15 64 0.15 65 0.15 8 0.14 9 0.14 > 9.8 > 10 1 1 acceptor 1 2 donor 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 6 12 14 15 16 17 18 rings 6 19 20 21 22 23 24 rings 6 5 29 30 31 32 33 rings 6 6 7 8 9 10 11 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 04290BED00000001 > 113.2225 > 50.747 > 10462385 53 10303811030089413669 10763959 59 18410574019885826977 11070050 100 16805313410300673803 11456790 92 18113615668882965338 12422481 6 18113897191689833245 13347071 3 18200313217564491825 13878862 14 18263904657856289589 13944108 23 18263086664213854684 14849402 71 18336271227462433197 15183329 4 11167940252088935799 15297060 5 14779549019410511064 15419008 47 18040432157832172189 15439362 3 18051693545456646496 17138139 8 17190895456847076964 18335252 114 18340760473198395911 19301679 30 18123185707061092658 19302320 297 18269288893869185641 21133410 127 17680982212987822765 21133410 62 17611176066924323501 21133410 90 17131823249055537873 21792938 324 18199445754656573120 22122407 14 18340498849961038387 23559900 14 18337668714909771762 249057 3 18343019990936923798 2838139 119 18131631188937612193 3103668 31 18119532037994359236 4144715 1 18116439330881459507 4340502 62 8070025571505486274 4625314 4 18340203099078382471 58902169 19 18059565898033921791 6086070 43 18341904021030781915 > 653.33 20.49 5.44 1.34 35.89 8.63 0 -5.15 0.35 -5.4 -0.61 0.55 0.44 0.24 > 1400.885 > 359.1 > 2 5 10 $$$$