D0P1TZ -OEChem-04152111052D 42 43 0 1 0 0 0 0 0999 V2000 4.9373 -6.7387 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9943 -0.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 -2.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 4.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7602 5.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 4.4498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 6.1723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8034 -1.2387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6124 -0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3034 0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3034 0.3001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8034 -2.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 -3.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1278 1.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 3.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8034 -4.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 -4.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8034 -5.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 -5.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 -5.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 5.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2509 -1.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9224 -1.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1788 -0.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9098 0.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2386 0.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 0.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 -2.8213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4139 -2.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 3.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1093 2.2812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4607 3.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3774 4.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3403 -3.9287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5344 -3.9287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3403 -5.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5344 -5.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.8468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4301 6.7387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 6.1075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 40 1 0 0 0 0 5 23 2 0 0 0 0 6 17 1 0 0 0 0 6 23 1 0 0 0 0 7 23 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 1 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 6 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 3 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 M END $$$$