B3YL2K -OEChem-04042104343D 39 42 0 0 0 0 0 0 0999 V2000 -5.0356 1.6027 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0169 1.4800 0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0256 0.0526 2.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 4.5216 0.0491 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3263 0.0408 -0.0533 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 2.3265 -0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2822 3.0006 0.0778 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5161 -5.6359 -0.3243 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 -1.3388 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 -1.6648 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 1.0545 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7669 0.6866 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0497 0.4396 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -0.6057 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -2.3968 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -3.0057 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8166 1.7255 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 0.0500 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 1.2176 -1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 -3.7290 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5819 -4.0335 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2224 0.4387 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 1.6060 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7291 1.2167 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 3.3349 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 -4.7813 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4735 2.3966 -1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 -0.9138 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 -2.2012 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5738 -3.2614 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 -0.5428 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9243 1.5175 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9253 -5.0651 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 2.2067 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9414 3.7734 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 -0.4807 2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5351 2.6124 -0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9550 3.3609 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4001 1.8499 -2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 27 1 0 0 0 0 2 17 2 0 0 0 0 3 22 1 0 0 0 0 3 36 1 0 0 0 0 4 25 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 11 2 0 0 0 0 6 25 1 0 0 0 0 7 17 1 0 0 0 0 7 25 1 0 0 0 0 7 35 1 0 0 0 0 8 26 3 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 28 1 0 0 0 0 15 20 2 0 0 0 0 15 29 1 0 0 0 0 16 21 2 0 0 0 0 16 30 1 0 0 0 0 18 22 1 0 0 0 0 18 31 1 0 0 0 0 19 23 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 27 37 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 M END $$$$