24771772 -OEChem-03282405483D 31 30 0 1 0 0 0 0 0999 V2000 -1.3430 -2.1761 -0.3939 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.0743 -1.2416 -0.7682 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8371 0.3357 0.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 -1.2677 0.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 1.9756 0.1066 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1812 -2.2267 -1.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 -3.5273 0.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1263 -1.5427 0.3453 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 3.6602 -1.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 2.1749 1.0518 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 -0.0208 -0.3046 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8384 -0.8991 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3922 1.2644 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 0.0288 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0471 0.8270 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8737 -0.5187 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1269 3.1540 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 -0.5485 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 -0.3980 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 -1.8188 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 1.0488 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 1.8915 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 0.5278 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5109 -0.0734 -0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8581 0.3199 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1992 0.8736 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 -2.8403 -2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 -0.1390 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7582 2.6760 1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2636 2.1335 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 3.6009 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 12 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 6 27 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 10 15 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 28 1 0 0 0 0 17 31 1 0 0 0 0 M END > 24771772 > 1 > 1 74 111 45 13 59 178 82 150 56 31 71 92 166 98 104 30 35 124 95 50 123 159 70 125 121 77 38 169 19 153 157 12 128 20 146 171 40 46 68 66 114 99 23 96 10 28 120 145 34 126 129 47 36 112 141 63 76 22 81 67 48 118 37 105 44 42 177 32 154 179 80 185 55 43 41 33 161 58 176 117 61 163 139 152 165 51 18 180 113 57 54 133 147 27 148 174 116 16 11 144 184 29 52 14 26 164 85 53 5 135 156 109 108 72 106 137 25 86 90 89 186 155 39 24 75 167 182 69 21 110 94 168 97 140 149 93 132 100 17 181 136 122 172 175 134 62 103 73 2 131 119 160 3 49 170 78 8 127 7 138 15 84 9 64 6 88 87 101 183 143 188 151 102 83 107 142 60 130 91 4 79 158 187 162 65 115 173 > 22 1 1.51 10 -0.99 11 0.28 12 0.28 13 0.28 14 0.28 15 0.27 16 0.66 17 0.66 2 -0.55 27 0.5 28 0.06 29 0.36 3 -0.43 30 0.36 31 0.06 4 -0.55 5 -0.43 6 -0.77 7 -0.7 8 -0.57 9 -0.57 > 11 > 6 1 10 cation 1 10 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor > 17 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0179FCBC00000001 > 3.1114 > 30.458 > 10382601 240 17835822802031545819 12633257 1 17826835561743115433 13132413 78 18338520871223816644 15279308 10 18124038093989016511 15442244 35 18339642342908217578 192875 21 18269826661838064711 19930374 2 18120936105304577800 20388701 513 18264489473277470868 20559304 39 18050005794405922458 21524375 3 18201163152895089635 23419403 2 15749702103392871775 23557571 272 16557640809472399447 23598291 2 18339646766666581742 2748010 2 17689998929836219372 4175511 71 18334863852473137884 6992083 37 18411418431604145770 7364860 26 17687456176327379054 74978 22 18119523486334586446 81228 2 18266998653496339752 > 301.77 5.68 4.07 1.24 2.57 1.58 -0.17 -1 2.65 -1.67 -1.34 -0.49 0.17 -1.46 > 561.199 > 187.7 > 2 5 10 $$$$