14283063 -OEChem-12282200263D 50 50 0 0 0 0 0 0 0999 V2000 -0.4709 2.9657 0.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8379 -0.8112 0.8333 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2035 -2.9747 -0.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -0.1582 -0.2657 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7453 2.3257 -0.9704 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9412 -3.5785 0.2289 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6309 1.5036 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7992 1.0395 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9843 2.7676 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5296 -0.6052 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8227 3.2986 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1928 -1.8585 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3699 -2.3845 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 2.2525 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 1.1710 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3698 -0.0740 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3558 0.9576 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6341 0.0485 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0383 -1.1467 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 -0.9287 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2749 -2.0147 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9975 -2.1237 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0819 0.3285 1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9823 1.7072 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 0.7017 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5423 1.8439 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 0.8372 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7407 3.5570 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 2.5564 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2833 0.1890 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1905 -0.8238 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -0.9009 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 4.2112 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1644 3.5424 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5343 -1.6416 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4379 -2.6519 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0353 -2.5948 1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1411 -1.6087 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7959 1.6846 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2784 -3.3967 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7545 -3.8622 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 0.6031 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5491 1.5730 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8272 0.9142 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0516 -1.2848 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7424 -2.9700 -1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0280 -2.7395 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1188 0.2598 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4492 0.3248 2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9984 1.2615 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 47 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 32 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 39 1 0 0 0 0 6 13 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 46 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 14283063 > 1 > 4 62 116 102 95 160 76 73 54 108 133 49 100 139 200 36 112 143 98 89 37 185 177 148 150 64 199 83 173 161 188 58 135 39 110 109 141 18 140 163 129 196 96 31 164 158 67 130 194 175 29 147 53 153 111 125 19 57 41 77 59 32 68 189 192 91 120 193 190 3 80 186 104 159 142 172 119 131 35 198 90 179 97 118 46 65 146 48 127 182 154 187 106 134 99 122 115 51 82 197 107 88 171 52 92 94 74 162 15 126 69 27 114 181 47 20 84 13 24 195 105 166 79 149 191 6 72 50 165 42 33 117 61 152 14 16 66 44 124 121 136 70 56 55 2 85 11 43 23 168 128 93 87 40 201 81 86 71 113 9 155 157 145 176 22 101 28 78 12 63 7 183 123 174 60 75 5 17 169 10 156 30 184 8 180 170 103 167 45 151 132 26 178 1 38 21 34 144 138 25 137 > 30 1 -0.57 10 0.27 11 0.3 13 0.27 14 0.62 15 -0.14 16 0.03 17 -0.18 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.28 3 -0.53 32 0.36 39 0.37 4 -0.9 40 0.36 41 0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.45 5 -0.73 6 -0.99 8 0.27 > 12 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 donor 1 6 cation 1 6 donor 6 16 18 19 20 21 22 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 00D9F13700000004 > 36.8008 > 45.672 > 10753850 27 18186798089344530016 11059845 2 17915475890755918640 11273773 46 18334569097441854205 11463208 1 17754183299219065635 11476731 118 11455629642312934395 11761917 87 18041295339179586227 12107183 9 18271536368339625625 12166972 35 17894069611244445236 13073987 5 17984145035545077289 13248334 5 18120657092210122764 13533116 47 18337392772104204208 14344974 204 18268426825366895382 14420673 8 18410013247612784459 14428016 167 18408881811688730906 14428016 204 12535623895323876664 14671636 106 18410854319149605590 14931854 50 17240480270105062066 15803439 3 14201405959020254960 16120349 21 18339929220695817409 16126227 98 9367337154916283124 16992779 147 16700304626174952608 16993089 31 17458915954639529763 20028762 73 18342176678956949630 20691028 202 10015280440129766074 21033648 29 14404643007996684433 21130935 74 18268430316351354409 21365058 113 16732988664685813741 21585481 151 18131078121440799542 21585483 132 18266159798649278134 23522609 53 18121252945354065285 23569943 247 18408323293983317091 3004659 81 18056497250879914869 34797466 226 15430599596686019413 3504750 166 18343017805320263781 3680242 22 18340495572220567677 406291 66 18334290938792267194 5104073 3 17486507163856367417 559249 180 18271810176973116981 5718773 13 18409444778921695886 6327066 14 9583226246341101840 6712543 237 16487254361676893182 7970288 3 18409725167192715358 96874 4 18412823612165612246 9980921 7 11815599870578363688 > 440.78 25.42 4.16 1.05 35 0.16 0.12 -30.8 6.92 5.8 -0.66 -1.22 0 -2.68 > 876.933 > 260.9 > 2 5 10 $$$$