B1VTS2 -OEChem-04012112462D 85 89 0 0 0 0 0 0 0999 V2000 15.7885 -1.4344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9846 -1.4344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3807 0.0756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 0.0756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9167 0.0622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 0.0622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3865 0.0381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1764 -0.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2464 1.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5267 1.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 -0.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1674 -0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8521 1.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 1.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 -0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7731 0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8430 1.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 1.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6387 1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5166 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6487 0.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 0.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7846 -0.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9885 -0.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0526 -0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7205 -0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2526 -0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5205 -0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2526 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5205 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1465 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6266 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0526 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7205 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3865 -1.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1465 -1.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6266 -1.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6860 -0.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4159 -1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8671 1.5570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6745 0.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0986 0.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 1.5570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3572 -1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 -0.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0888 -1.0108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7411 -0.6308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9306 2.4772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2784 2.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4947 2.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 2.4772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0320 -0.6308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6843 -1.0108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1524 -0.0905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3449 0.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3334 2.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6035 2.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 2.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 2.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 0.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 -0.0905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2537 1.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8738 1.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8993 1.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5193 1.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1199 -0.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9170 -0.9011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8561 -0.9011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6531 -0.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0454 0.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2483 0.5423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5247 0.5423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7277 0.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9143 0.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8588 0.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1393 0.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6337 0.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5883 -1.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1848 -1.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3865 -2.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1393 -2.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6337 -2.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 2 0 0 0 0 2 27 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 26 1 0 0 0 0 5 28 1 0 0 0 0 5 77 1 0 0 0 0 6 27 1 0 0 0 0 6 29 1 0 0 0 0 6 78 1 0 0 0 0 7 30 2 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 13 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 14 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 15 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 16 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 17 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 18 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 19 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 20 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 20 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 21 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 21 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 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