BP86IG -OEChem-04012115293D 42 45 0 0 0 0 0 0 0999 V2000 -2.9230 2.4877 0.5860 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 2.8788 2.1358 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7416 3.1844 -0.0705 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 -1.7792 -1.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3439 -0.8270 -0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3099 1.0754 0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4485 0.4656 -0.2999 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 1.3116 -0.1731 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 0.1923 -0.1261 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 -0.6019 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 0.6510 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3735 -1.6947 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9693 -0.7506 -0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 1.3143 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -2.7939 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 0.8840 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 1.7902 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8849 1.4703 -1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 -2.6079 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 -3.9946 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7430 2.4219 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1233 2.1023 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7465 -3.6226 1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1232 -5.0092 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5524 2.5780 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9374 0.9797 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0433 -4.8232 1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6187 2.2545 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2766 0.4628 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9244 -2.1114 -2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -1.3152 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 2.1247 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8889 1.6743 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 1.1142 -2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 -1.6787 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 -4.1538 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7529 2.2256 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 -3.4781 2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 -5.9441 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 -5.6133 2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2727 3.0398 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2674 -1.1577 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 28 1 0 0 0 0 2 21 1 0 0 0 0 3 25 1 0 0 0 0 4 13 2 0 0 0 0 5 29 1 0 0 0 0 5 42 1 0 0 0 0 6 29 2 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 9 16 2 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 20 36 1 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 22 37 1 0 0 0 0 23 27 2 0 0 0 0 23 38 1 0 0 0 0 24 27 1 0 0 0 0 24 39 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 M END $$$$