1039108 -OEChem-04242411183D 66 70 0 1 0 0 0 0 0999 V2000 -1.4068 2.5797 -1.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6158 -3.0924 -0.1483 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 5.6803 1.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5655 5.5453 1.9614 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2221 0.9860 -1.3958 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5032 0.7157 -1.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7355 -0.9581 -0.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8294 -1.1293 0.8056 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4964 -0.2006 -1.8654 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5947 -1.2576 -1.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 -0.5580 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -0.5336 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5436 -0.9018 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 -0.6092 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2787 2.2744 -1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 -1.2058 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 3.3292 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 -1.0301 1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 4.6988 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0997 -1.1265 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 -2.5438 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 -0.5017 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8979 5.8397 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 0.0706 2.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2275 -2.2557 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4087 -3.1778 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 -1.1357 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 -2.4739 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9446 -0.9200 -1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6318 -1.5065 1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 -0.0541 2.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 -2.3803 2.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 -1.2794 3.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 5.6716 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3214 -1.0931 -0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0087 -1.6797 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8534 -1.4729 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6224 -2.3139 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 0.0204 -2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 -2.2092 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 -1.4312 -3.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4256 -0.3957 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 3.0642 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 3.3391 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 4.6811 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 4.9266 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 -3.1222 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9213 0.5407 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7817 5.9032 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 6.7997 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4919 1.0335 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0981 -3.1247 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 -4.2200 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0057 -0.5306 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5751 -0.6244 -2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0025 -1.6763 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4318 0.8034 3.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8256 -3.3339 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 -1.3762 3.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9798 -0.9325 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4235 -1.9757 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9254 -1.6078 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 5.5714 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9469 -1.4763 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3023 -1.9879 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4925 -2.9634 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 28 1 0 0 0 0 2 38 1 0 0 0 0 3 34 1 0 0 0 0 3 63 1 0 0 0 0 4 34 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 48 1 0 0 0 0 23 34 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 31 1 0 0 0 0 24 51 1 0 0 0 0 25 32 2 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 29 35 1 0 0 0 0 29 55 1 0 0 0 0 30 36 2 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 35 37 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > 1039108 > 1.2 > 1 24 15 8 4 21 5 11 16 6 23 22 25 20 12 19 13 7 9 10 2 17 3 14 18 > 53 1 -0.57 10 0.06 11 -0.18 12 0.3 13 0.23 14 -0.3 15 0.57 16 0.09 17 0.06 18 0.05 2 -0.36 20 -0.02 21 -0.15 22 -0.15 23 0.06 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.66 35 -0.15 36 -0.15 37 -0.15 38 0.28 4 -0.57 42 0.15 47 0.15 48 0.15 5 -0.3 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.51 60 0.15 61 0.15 62 0.15 63 0.5 7 0.59 8 -0.71 9 0.48 > 10.6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 acceptor 3 3 4 34 anion 5 5 6 9 10 12 rings 5 7 8 11 13 14 rings 6 16 21 22 26 27 28 rings 6 18 24 25 31 32 33 rings 6 20 29 30 35 36 37 rings > 38 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 000FDB0400000001 > 113.2585 > 60.96 > 11115154 58 18335141939290455337 11297750 10 18260821605725331429 11445158 3 16988265517991177404 11607047 403 17329161667515840227 12741549 16 18131347475544761609 12788726 201 17976804398837210428 14395042 70 18198636620992696753 14400156 96 17987224711542292337 14955137 171 18261396676091940963 19311894 1 17759523262569883974 23559900 14 18336548326363640035 3633792 109 16226055470462823270 376196 1 17688033428479944789 4408954 87 17193219777204907529 508180 173 18113620058856551417 513532 50 18188483709193909747 6004065 56 18335989760706671422 6086070 43 18261945277202769861 6376802 137 18262807263605256848 9981440 41 17402897120834833593 > 738.62 14.84 6.79 2.42 16.14 19.55 -1.48 -20.31 0.65 -7.82 -1.75 -0.47 -0.15 1.68 > 1616.336 > 400.8 > 2 5 10 $$$$