3202868 -OEChem-04252422563D 59 62 0 1 0 0 0 0 0999 V2000 5.7079 0.3048 -0.9531 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 1.4712 1.5291 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 1.7147 -0.9671 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 1.7957 -0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 -0.1070 -0.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 2.7603 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1956 2.0907 1.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9312 3.6825 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 1.8557 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2083 2.9054 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1807 1.2250 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 0.2782 -0.5769 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4498 -0.9178 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4263 -1.5709 -2.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 -1.3410 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 0.6582 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2991 -1.3671 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2019 0.0436 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2521 -2.6731 -2.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -1.1078 -3.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1248 -2.4694 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 -1.3081 2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1033 -2.5513 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1013 -3.1223 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.9239 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 -2.4852 2.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 -3.7284 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -3.6952 2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 2.2277 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8632 2.7249 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5637 1.7823 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 3.3312 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8641 1.1617 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5208 2.7759 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1946 4.5959 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 3.9787 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3210 1.9294 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2889 0.8514 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0755 3.5725 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1280 2.4126 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7311 1.5037 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4349 0.8792 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3356 -0.9006 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1148 -0.0597 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 -0.9457 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2469 -3.1930 -3.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 -1.0221 -2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 -0.1415 -3.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 -1.8123 -4.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7828 -2.8222 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -0.3774 2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 -2.5926 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7435 -3.9812 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -2.4588 3.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4116 -4.6699 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 -4.6115 2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 2.8011 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2346 3.7229 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5373 1.8906 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 31 1 0 0 0 0 2 11 2 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 41 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 25 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 23 27 2 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 3202868 > 1 > 1 25 95 171 152 121 159 127 178 116 82 98 176 154 136 56 177 113 88 123 14 170 12 150 168 139 160 40 26 85 99 5 163 141 144 142 24 81 137 100 122 71 165 126 151 49 133 172 132 167 52 107 110 69 51 104 114 78 91 54 103 131 7 161 16 61 130 74 115 27 65 79 175 42 118 63 138 30 164 80 45 33 117 92 41 4 149 70 53 119 129 64 101 50 10 156 66 67 112 158 108 97 6 59 105 11 62 55 83 43 153 76 73 166 75 32 57 125 36 39 46 109 72 58 174 157 93 8 23 124 147 44 169 134 102 19 148 47 89 86 35 9 21 155 2 84 90 38 28 37 48 34 68 31 146 18 17 29 140 145 77 106 87 120 143 20 128 162 60 94 135 15 22 3 111 13 96 173 > 40 1 -0.08 11 0.57 12 0.5 13 -0.14 14 -0.14 15 0.12 16 0.57 17 -0.15 18 0.24 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.11 4 -0.73 41 0.37 43 0.15 46 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.3 > 10 > 7 1 2 acceptor 1 3 acceptor 1 4 donor 5 1 25 29 30 31 rings 5 6 7 8 9 10 rings 6 13 14 17 19 21 24 rings 6 15 22 23 26 27 28 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0030DF3400000001 > 102.0915 > 35.523 > 10190108 129 18262810699932730099 10190206 1 18341040908835284213 11421498 54 18266731558186882131 11445158 3 17832693587253914622 12058002 1 17970649577684936630 12293681 4 18051136096369777198 12788726 201 18196081369012350050 12930653 34 18260562116606372699 133893 2 17460846563417850946 13540713 5 18264749026498899562 140371 6 17543624687642309948 14790565 3 18408042905442765064 17980427 26 17387966478778771275 19319366 153 18336264544239957576 21033650 10 18197242397720795372 21756936 100 18334298712503439120 229495 10 17825652375151216101 283562 15 18264199386722643627 394222 165 18195531389417084096 469060 322 17313097592364582653 5171179 24 17557976527188779105 563151 40 18410023138642872874 59755656 520 18186525419145260464 7288768 16 17967537886847775530 > 620.11 11.18 5.09 2.22 11.61 1.13 0.27 -14.33 1.71 -3.51 -1.13 -0.67 2.23 -2.83 > 1322.024 > 344 > 2 5 10 $$$$