55400042 -OEChem-05072416323D 48 51 0 0 0 0 0 0 0999 V2000 4.7501 2.4274 -0.7302 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 -1.6917 -1.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 0.5513 0.7393 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3779 2.8227 -0.1401 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.3844 3.6232 0.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 -1.2720 -0.3735 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 -0.2163 -0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8835 -1.7455 0.4549 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0822 -2.5758 -0.0386 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1524 2.6599 0.0748 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3284 -0.8303 -1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 -1.2503 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 0.2524 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7442 -1.2911 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2197 -1.6730 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4968 0.3237 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5236 -2.1084 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7383 1.6556 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5325 -0.4701 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 -0.3971 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7415 -0.1599 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0156 2.1938 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8099 0.0679 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 -2.7453 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 -1.2588 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0515 1.3999 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2597 1.1391 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9320 -1.0352 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6183 1.3443 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4535 0.2595 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6645 -0.4652 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 -1.7157 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8950 -2.1020 1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9057 -0.3309 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7957 1.1444 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 0.5100 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 -2.2578 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 -1.1986 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 -1.5708 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 -3.1855 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3818 -1.5151 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2034 3.2307 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6176 -0.5509 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 -3.7611 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0463 1.8187 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5953 1.9746 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5964 -1.8713 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5171 0.3830 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 20 2 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 8 24 1 0 0 0 0 9 24 2 0 0 0 0 9 25 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 30 48 1 0 0 0 0 M CHG 2 4 -1 10 1 M END > 55400042 > 0.8 > 1 56 81 100 68 132 156 55 84 168 149 54 127 121 65 88 117 104 66 135 145 153 166 80 23 136 10 82 32 35 72 78 126 118 115 154 158 159 157 64 53 13 67 143 92 83 139 71 39 61 134 116 125 70 170 48 131 11 85 141 62 140 91 4 169 36 41 73 164 113 30 165 47 90 5 150 142 120 58 111 146 123 16 110 129 3 28 124 2 60 151 38 112 167 9 160 106 174 94 77 102 119 22 29 137 103 148 24 99 42 75 163 172 63 15 93 79 89 44 45 49 97 162 40 109 155 175 31 46 138 96 37 19 114 25 34 87 130 74 51 12 6 20 173 21 76 43 147 33 52 133 161 59 8 101 171 144 50 152 14 98 128 57 95 26 108 86 17 107 122 105 27 7 18 69 > 38 1 -0.19 10 0.91 11 0.3 12 0.3 13 0.37 14 0.37 15 0.57 16 0.1 17 0.36 18 0.19 19 -0.15 2 -0.57 20 0.54 21 0.09 22 -0.15 23 -0.15 24 0.45 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 0.13 3 -0.57 30 -0.15 4 -0.52 41 0.15 42 0.15 43 0.15 44 0.06 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.52 6 -0.66 7 -0.84 8 -0.42 9 -0.63 > 6.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 cation 6 16 18 19 22 23 26 rings 6 21 25 27 28 29 30 rings 6 6 7 11 12 13 14 rings 6 8 9 20 21 24 25 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 034D566A00000001 > 98.5573 > 50.858 > 10280341 67 18341316834535471904 10411042 1 17906452483402520403 10740516 88 12975536221940686760 10835480 77 18343584006104842781 10883706 163 18260265205581348269 11409948 8 18335435548288633033 11475781 23 18272941487847903364 11646440 116 14996283613247825164 11991303 11 16630240424267341198 12236239 1 18334855065334540882 125118 31 18335703866983748148 12592606 108 9007053557399093721 12895837 130 18343863321219380085 13167372 99 18408040736901024834 13248334 5 17977945687865971859 13673619 4 11097859596367718847 13685833 64 7925915876766271518 13911987 19 16845574206047557711 13914758 101 18409167714702565410 14251764 30 9007050258368156207 14347424 109 18334850629213059938 14394314 77 18335422327372272029 15238133 3 18186811296442253398 15419008 145 18115012027824503680 15461852 350 17917428786673036886 15604295 49 18127685140664956680 1577012 14 18408318869760592506 16126227 98 18270407092867978937 16989713 51 17273405287491271815 18608769 82 18339647853995382611 20511986 3 18114452414369295271 21130935 74 18113896092115473538 21298829 104 18334859406966111492 21774942 28 18342460309759101836 22122407 14 18261682592038319296 23424782 7 8718822086125784022 23522609 53 17459206225750843686 23559900 14 18200588232693767513 249057 25 17604720000490298815 2838139 119 18343017839089009076 3103668 31 15768065029602834982 3472631 163 18410577258291200679 3525247 154 17845648149391276985 3918712 181 18265891346841557905 397830 11 10953747754720350206 4073 2 17895197770436616986 4144715 1 18263374719048612738 44249763 50 17560222739038651174 44555599 121 18260833734812843972 44802255 64 17703513302242424350 5104073 3 17749390364402007971 563151 74 17022906705376038195 6327066 14 18339640049775405319 6328613 192 18408319994957257688 636775 72 18412261765681695760 636775 8 10953731172315486712 7970288 3 9727333724681746313 99344 41 18410571778235028642 9981440 41 18334586754179814219 > 561.73 23.53 3.13 0.97 15.42 1.74 -0.23 17.7 2.19 -4.7 0.06 0.69 -0.27 -0.63 > 1228.608 > 302.4 > 2 5 10 $$$$