55984578 -OEChem-04182419383D 52 54 0 0 0 0 0 0 0999 V2000 5.7122 1.9795 0.9480 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0438 -1.8933 -1.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 -1.4596 1.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4899 3.6741 0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 -3.4161 0.4077 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1014 -0.5842 -0.8751 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 1.5781 -0.2988 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0578 1.3157 -1.6094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 -4.0801 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -2.7706 -1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -3.9006 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 -1.7144 -1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5714 0.6059 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 1.6617 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 0.7132 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -2.2166 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 2.8248 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -1.8694 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 1.8762 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 2.9321 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6429 2.5538 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 -1.0565 1.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5478 -2.3551 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 2.1759 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 -0.7295 1.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9037 -2.0283 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4415 -1.2155 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 2.6975 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3747 2.3110 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2911 0.9629 -2.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4688 1.4275 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 -4.4957 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -4.8072 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 -2.9597 -2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 -2.4067 -1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4137 -4.8738 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0781 -3.2457 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6501 -4.0349 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 -0.6104 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 -0.0537 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 3.6855 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 0.7124 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 3.8363 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 -0.6698 2.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1628 -2.9631 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0424 -0.0955 2.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5393 -2.3990 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4967 -0.9589 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 3.3819 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2749 2.6953 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 0.2707 -2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4334 1.1109 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 21 2 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 38 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 39 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 42 1 0 0 0 0 8 24 1 0 0 0 0 8 30 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 55984578 > 1 > 1 125 25 195 78 118 61 172 167 77 11 113 151 141 76 30 170 155 100 186 27 187 65 143 131 115 87 164 63 197 166 41 201 8 64 70 150 105 84 184 188 171 99 135 173 29 199 97 198 74 83 149 139 5 93 142 175 19 111 180 50 169 185 144 47 163 196 128 158 51 12 137 94 16 190 58 106 117 160 148 39 182 138 183 157 75 200 32 133 140 35 192 23 168 174 34 109 102 90 14 176 181 110 114 73 132 154 191 66 43 49 130 145 80 92 88 194 96 107 120 26 147 15 178 17 71 177 179 10 127 161 129 53 22 36 162 165 4 55 54 193 48 189 9 86 101 119 79 59 121 98 21 67 116 56 95 159 156 136 45 103 69 152 153 31 146 81 82 28 104 123 72 33 7 91 122 108 62 46 89 57 18 44 38 134 24 20 68 42 6 112 37 52 40 60 13 85 3 126 2 124 > 45 1 -0.19 10 0.06 11 0.3 12 0.57 13 0.12 14 0.12 15 -0.15 16 0.54 17 -0.15 18 0.09 19 0.19 2 -0.57 20 -0.15 21 0.54 22 -0.15 23 -0.15 24 0.4 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.16 31 -0.15 38 0.37 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 6 -0.55 7 -0.55 8 -0.62 > 11 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 acceptor 6 13 14 15 17 19 20 rings 6 18 22 23 25 26 27 rings 6 8 24 28 29 30 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 035641C200000001 > 82.9586 > 50.751 > 10675989 125 17468731023957384909 10721379 63 16961492242657485469 1100329 8 17184750191036192489 11370993 70 17842289334788894754 12597179 24 18410566293445545644 13140716 1 18334851667424124568 13402501 40 18336263560792725025 13617811 41 17241613819602503725 14251757 17 18337959986964561313 14659021 117 16828693116343333646 14725015 67 18046331200907914899 14790565 3 16389588394367608452 14930077 153 16888389434068954516 19930381 70 18339929307001104835 20764821 26 18409452466253753390 20775438 99 18195215912002371263 22182313 1 18334866016872982561 23559900 14 18337393747335671500 238 59 18270110219388773182 238918 7 18341330097673159706 3027735 51 18339637970874226735 437795 51 17972606486019965469 463206 1 17762064233303526606 5047190 48 17762341709740167772 5081480 168 17057833748884189302 508706 21 18187088381472088415 9709674 26 18340765953260466148 > 593.16 9.12 5.55 1.68 1.26 2.01 0.1 -3.92 -0.07 2.2 0.16 -0.95 0.55 3.37 > 1272.594 > 325 > 2 5 10 $$$$