60167864 -OEChem-04162415253D 50 54 0 0 0 0 0 0 0999 V2000 0.0951 1.0930 -0.8293 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 1.4282 -2.3142 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 3.0377 -1.7848 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9879 -2.7611 1.2946 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9004 -0.5847 0.8723 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9607 -3.6262 -0.9025 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 -0.2097 -0.7989 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3308 -2.2264 -1.9664 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8810 -0.3954 -0.8980 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 -2.3008 2.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8643 -1.9091 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 -2.3923 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 -1.7148 1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7726 0.1726 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7774 1.5779 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 -1.5404 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 2.4715 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 -0.3908 1.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -2.4952 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 -0.6275 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6513 0.1528 1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 -1.9516 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6369 2.0395 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 -0.0635 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 3.8267 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9348 -3.4763 -1.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 2.0138 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 3.3949 1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 4.2885 1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7228 1.2928 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7384 -0.8579 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8818 1.8060 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9230 0.9279 -1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5824 -1.5915 2.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 -3.1493 2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 -3.7443 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 0.2274 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 -3.5281 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -4.4930 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 1.1796 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6753 -2.5873 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2962 1.3567 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3197 4.5427 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 -4.3143 -2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3283 3.7544 2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 5.3437 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8984 1.9788 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7744 -1.9199 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9656 2.8586 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8479 1.2779 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 36 1 0 0 0 0 5 11 2 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 6 39 1 0 0 0 0 7 14 2 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 8 26 2 0 0 0 0 9 31 1 0 0 0 0 9 33 2 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 23 2 0 0 0 0 17 25 2 0 0 0 0 17 27 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 28 1 0 0 0 0 23 42 1 0 0 0 0 24 30 1 0 0 0 0 24 31 2 0 0 0 0 25 29 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 28 29 2 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 32 2 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 33 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 M END > 60167864 > 0.8 > 1 40 158 144 157 87 82 204 76 65 50 182 149 95 156 68 134 138 128 177 78 184 119 93 44 106 113 161 58 88 154 152 136 60 108 166 104 45 173 183 79 126 84 94 207 139 80 57 59 142 89 38 30 24 203 133 140 167 23 170 103 92 31 169 147 155 201 71 33 22 189 180 188 200 72 196 42 96 205 153 3 185 174 137 202 32 143 91 37 14 85 206 125 163 90 121 34 19 21 62 186 164 176 11 162 69 25 49 102 48 67 175 54 39 112 100 17 123 181 145 122 63 18 124 168 16 56 111 187 64 105 15 192 120 171 52 27 99 135 101 151 141 172 107 26 190 198 195 4 114 51 47 118 55 193 75 191 199 36 77 110 197 132 28 98 194 53 86 8 9 131 61 2 29 146 7 130 116 148 81 83 10 117 70 127 20 73 74 6 115 129 41 159 5 179 13 46 66 43 150 35 160 97 12 109 178 165 > 45 1 -0.34 10 0.51 11 0.41 12 -0.15 13 -0.14 14 0.62 16 0.48 17 -0.14 18 -0.15 19 -0.15 2 -0.34 21 -0.15 22 -0.15 23 -0.15 25 -0.15 26 0.04 27 1.16 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.16 32 -0.15 33 0.16 36 0.4 37 0.15 38 0.15 39 0.27 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 6 0.03 7 -0.57 8 -0.57 9 -0.62 > 6 > 11 1 4 donor 1 6 donor 1 9 acceptor 3 4 5 11 cation 3 5 7 14 cation 3 6 8 26 cation 5 6 8 12 16 26 rings 6 13 18 19 20 21 22 rings 6 15 17 23 25 28 29 rings 6 5 7 11 12 14 16 rings 6 9 24 30 31 32 33 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 039616B800000001 > 92.0296 > 56.067 > 10256941 240 17264682998674932976 11115154 58 18056211184550905345 11370993 70 18121496014410474649 11421498 54 17268323434266686519 11720765 8 18271241600143377330 11966995 178 18262230012271083389 12166972 35 17988925522923327527 12633257 1 16589134103846801177 12788726 201 17903940863536122002 12925494 130 18114737115837519349 13533116 47 18343586248436623461 13726171 33 16154865433573616709 13941206 138 11061532260635509336 14068700 675 17773878584338440795 14347329 18 16805896086896460071 15210252 30 17168441380122259222 15238133 3 16877661253506248986 16988056 13 18412265017303819332 17093844 170 18260265269868161432 20587220 17 18200295702825061077 20715895 44 18262505001039880425 20775438 99 18268974536069325967 21304303 282 16981784116220768030 21344244 181 15608231846446344886 21860390 5 18411140242472654134 21968339 14 18060129981563173504 21987440 362 17681004186119312188 23559900 14 18342177773529538275 238918 7 18263062461803791192 3388396 114 17774730851832065216 34797466 226 18342449353825037539 376196 1 18122053467037495592 4066623 53 18117837703560649686 4366758 6 17773581910163521184 437815 12 18199475359232667126 4403749 210 17693926806573830176 44317340 157 18342179977718277035 5081480 168 18195838243371331355 508180 173 18191311468343103145 508706 21 17749111119188179603 513532 50 18408316687822072042 53794403 172 17823428261087085301 550186 83 16298383560918236245 6004065 56 18342737408217008954 77296 10 18271241720745431463 > 627.42 12.56 5.14 2.02 24.87 1.73 -0.07 2.01 5.12 -7.99 0.06 -1.06 -0.4 3.82 > 1412.572 > 332.2 > 2 5 10 $$$$