54764927 -OEChem-04232410353D 48 50 0 1 0 0 0 0 0999 V2000 0.8549 1.7883 -0.9707 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 3.9900 0.3945 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0496 -3.9189 -0.6654 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7865 -2.6381 -0.9305 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1486 -3.1958 1.0659 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6597 -2.8806 1.4665 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0697 -1.5710 -0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7956 -4.2604 1.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3778 -3.0093 -0.6902 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 2.8206 0.7876 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4649 3.3380 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 4.0451 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 3.7217 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2492 1.7645 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1126 0.6101 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 2.3175 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6358 0.5996 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1751 1.9047 -1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6233 -0.2926 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6298 -0.6021 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4303 0.7057 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7822 -1.6229 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 4.9914 1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 1.4253 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 -1.7185 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2651 -0.4108 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 0.1203 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 0.1739 -2.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 -2.8169 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6434 -2.2120 0.8081 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7008 -3.1669 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5033 5.1039 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 3.6849 -1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1988 2.5980 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6088 -0.7514 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 1.6402 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 5.8481 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3923 5.1229 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 5.0068 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3168 1.7278 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0682 -2.6553 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2905 -0.3268 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 -0.5477 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5352 -0.6537 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1838 -0.1465 -2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0926 0.9864 -3.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1400 -1.5170 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4722 -4.8926 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 19 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 48 1 0 0 0 0 9 31 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 34 1 0 0 0 0 19 27 1 0 0 0 0 20 25 1 0 0 0 0 20 35 1 0 0 0 0 21 26 2 0 0 0 0 21 36 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 22 29 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 27 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 30 31 1 0 0 0 0 30 47 1 0 0 0 0 M END > 54764927 > 1 > 2 81 71 41 66 85 40 77 111 64 8 95 18 92 88 44 38 73 29 14 78 22 79 97 62 107 11 65 89 47 109 23 67 50 10 34 83 9 101 28 75 7 43 5 99 91 82 96 55 68 46 69 26 27 87 86 25 76 74 49 108 52 80 1 59 12 100 17 37 19 63 53 16 102 24 21 48 3 35 51 104 93 36 39 105 57 45 106 70 42 13 56 4 60 90 15 54 30 58 98 33 6 94 103 32 72 31 61 20 84 110 > 39 1 -0.08 10 -0.57 11 -0.14 12 0.41 13 0.05 14 0.33 15 0.05 16 0.1 17 -0.14 18 -0.15 19 0.08 2 -0.33 20 -0.15 21 -0.15 22 -0.14 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 1.16 3 -0.34 30 0.68 31 0.66 34 0.15 35 0.15 36 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 48 0.5 5 -0.34 6 -0.34 7 -0.36 8 -0.65 9 -0.57 > 8 > 8 1 10 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 31 anion 5 1 10 11 13 14 rings 6 15 20 21 22 25 26 rings 6 16 17 18 19 24 27 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0343A57F00000002 > 69.3925 > 40.661 > 10838868 158 18195263126166665318 10928967 22 18199196267852049181 11409948 41 17766826601403101703 117089 54 18411707569087921006 12107183 9 18269856306335747769 12202916 173 17984405357454168309 12559416 138 18272078397243883926 12655387 17 18268451100526313521 1361 87 18335132060047997431 13989917 61 17759808435176904963 14429380 30 18411135827304302446 14659021 117 18192984929293730504 14863182 85 17760651760157701949 14866123 147 18267870489277682705 15510800 12 18337658789276650074 15728490 83 18337115562129953267 15803439 3 16956730248875493341 17138139 8 17894911768500631242 17492 89 18339642342950616905 17909252 39 18265055914839130088 19246450 95 17910417012909643529 19301676 85 18123742063938333311 19311894 1 18266181617129718618 19315092 285 17701831096759558929 20775530 9 18339635767287095541 21133410 58 18122616426336329631 22956985 138 18410570721831823136 23466295 7 18337113367480967765 23559900 14 18338505422347837161 24893989 43 17268642309839801078 32027 91 18411131459681433873 3383291 50 18122910820289531073 345986 75 17558007288287703177 3991529 202 18118709810294399707 404807 14 18409174337832332059 437795 96 17768254509369755958 4616759 239 17698987502434957560 463206 1 18338238141747358200 484985 159 18190460459439297677 49967989 163 18051142402225462318 5309563 4 18339644563475173645 56633871 153 18339376184159678145 613672 6 18266434629379575481 6431902 208 18340482275481938638 6441014 3 18410575054646813762 7970288 3 18338518650593719371 9555976 147 17416429717515054955 9980921 52 17771607217445845599 > 593.98 15.42 7.01 1.38 5.82 1.16 -0.39 -25.48 0.01 -0.76 1.82 -1.52 0.09 2.34 > 1255.102 > 339 > 2 5 10 $$$$