53053408 -OEChem-04192420083D 51 53 0 0 0 0 0 0 0999 V2000 -5.7771 -1.3512 -0.0923 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4986 -2.7690 -0.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9365 -0.7731 -0.7352 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 1.8155 0.8883 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2536 -1.6935 0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3833 -0.4929 -0.5958 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 1.1012 -0.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3753 0.7110 -0.9641 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4452 0.9866 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0836 -1.0418 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 1.6336 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9355 -0.3558 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 1.7490 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8018 -0.8742 1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 1.6079 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9663 -1.5006 2.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 2.2807 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3175 0.8789 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 3.3257 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 0.2165 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 -0.7617 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4480 0.5522 1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 -1.4043 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 -0.0905 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0503 -1.0687 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5700 -2.6816 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3912 1.2594 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3799 1.3742 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 -2.1162 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9754 -0.8853 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 1.4662 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 2.7159 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 -0.7605 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 -0.6145 -1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 1.3710 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 2.8273 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9054 0.2103 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8677 -1.1890 2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9216 -1.2005 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9128 -2.5936 2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9664 -1.1920 3.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 3.6195 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 4.2170 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 2.9725 2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3007 -1.0389 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 1.3088 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4134 -2.1539 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3476 0.1753 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8732 -3.5257 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6380 -2.2465 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5621 -3.0743 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 18 2 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 53053408 > 1 > 1 167 85 151 135 187 192 185 106 159 2 141 136 157 165 113 111 99 115 17 194 182 177 189 63 156 89 133 123 152 67 68 116 170 144 122 83 6 128 163 184 166 107 118 102 119 124 145 147 30 131 23 186 32 146 127 132 19 81 126 193 183 161 40 148 129 75 51 109 60 160 64 139 114 101 158 143 150 43 188 162 142 42 47 180 100 110 50 130 175 125 178 66 31 112 190 11 39 8 62 91 120 38 154 84 176 121 61 53 34 58 26 56 48 103 37 169 22 59 12 29 93 98 46 16 96 71 108 82 117 36 20 191 70 14 52 79 87 69 25 10 13 18 77 149 28 90 27 54 104 4 179 15 21 174 138 33 137 171 44 95 9 172 55 24 45 173 57 105 168 155 76 153 134 3 164 94 181 97 41 49 74 78 7 5 140 65 86 88 92 73 72 35 80 > 29 1 1.33 10 0.36 11 0.27 12 0.27 13 0.45 14 0.11 15 0.05 17 -0.04 18 0.43 19 0.18 2 -0.65 20 0.05 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.28 3 -0.65 4 -0.28 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 6 -0.85 7 -0.81 8 -0.57 9 0.36 > 7.2 > 7 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 cation 5 4 8 15 17 18 rings 6 20 21 22 23 24 25 rings 6 6 7 9 10 11 12 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032987E000000001 > 48.3889 > 35.539 > 10693767 8 14057539251697556984 11456790 92 17988937695561966427 11545043 162 18261385668354486093 11646440 116 18343024393335865962 117089 54 17750809937594406507 11796584 16 18189605073335881828 11823591 26 8718826458012068504 12166972 35 18186523198615702100 12596602 18 16558752338424100251 12633257 1 17916872447233180037 12760667 363 18407758149380175895 13103583 49 17132111372593681277 13402501 40 18410290311315600062 13673619 4 18334575745782475621 13685833 64 18410291423569113630 13690498 29 18040712550181627525 13782708 43 18261106404826483787 14123256 34 18259988175499363578 14251764 30 18409164407118603602 14347424 109 17917710235959025968 14420673 8 18409449189679334375 14528608 73 11602813618891055557 14556957 393 14852173853942502502 14950920 106 17703231857846857635 15475509 84 17131838663693215168 15510800 12 18261122854578368026 17980427 23 12031494519374456041 18335252 98 18410291420434637264 18643901 69 18040998401988196191 193927 3 18040718104017458821 20281389 69 11815900067359721551 21130935 74 18129658728869434595 21267235 1 18261112971673321287 21521239 73 14923939034148881280 21585482 111 9077956673367651918 21623969 137 18060415799004975966 21682296 61 18409167744983588215 229767 8 17316781068472969235 23522609 53 18120969249973993893 23559900 14 18115864277968569789 2748736 6 11095892544617655019 2838139 119 9007068945575688705 3004659 81 18040433287635040452 3383291 50 18333731338212081027 393628 194 9655573032858876163 4107672 100 17604707751349007437 437815 12 18411418423272563769 439807 62 18040433261248421747 465052 167 18273213097828060372 5104073 3 17917705765430872968 5283384 27 11023827245318565003 54039377 194 18410299078092820878 543368 44 9367355830030451367 5470011 282 17095248016759821646 5718773 13 18339917229716846079 6009941 240 18269270162762706037 636775 8 17968387779619902014 8863177 126 18337951297997996331 999808 66 18334017194191965931 > 500.5 20.73 2.89 1.49 2.58 0.67 0.61 -21 4.66 0.39 0.44 -1.56 0.1 2.17 > 1038.429 > 289.1 > 2 5 10 $$$$