BDOE57 -OEChem-04022112493D 91 92 0 1 0 0 0 0 0999 V2000 -2.9895 2.2230 -1.5302 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 3.1963 -0.7969 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 0.7359 2.3513 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8557 -3.4984 -0.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0333 2.9578 0.5477 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5255 -0.7490 -2.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3032 -1.4228 1.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 4.1217 1.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8319 -5.0726 0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3558 -4.2421 1.5414 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 0.0266 0.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3196 0.2399 -0.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -2.0023 0.3594 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 3.2177 1.6234 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3078 -2.5715 -0.3855 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8665 1.0349 -0.4025 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8151 -1.7176 0.7349 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8705 -0.7474 0.2813 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7045 -3.0025 -0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 -1.3008 0.6564 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4060 2.5921 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 -1.6125 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5434 1.5883 -0.7281 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8810 2.2153 0.5843 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1508 0.2966 -1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5427 0.9485 1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5808 -2.6005 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 -2.3770 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 2.4725 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8459 4.0389 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 1.8706 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6603 -2.0867 -0.1548 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5035 0.8391 -1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0102 -2.9391 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8736 1.9465 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8164 -0.8085 -0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 -2.8491 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6970 -3.1110 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 -2.1820 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 0.5836 -2.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2197 1.5984 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 4.0871 1.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 1.0877 -3.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4765 2.1024 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9116 -4.1737 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0170 1.8472 -2.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 5.0453 2.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0487 -1.8471 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 -1.3148 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 -1.9971 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 -0.7076 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6849 1.5396 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 2.6053 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3922 1.0041 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 -0.6384 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 -2.1711 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -3.5300 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 3.2558 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5227 1.5023 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8384 2.5781 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9873 4.7169 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4562 4.4750 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4027 4.1120 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5754 0.9549 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 1.6857 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5313 0.0758 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7616 -1.8571 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4279 -3.6386 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9923 -3.4315 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0346 -1.0759 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 3.2453 2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -3.8175 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 -2.9960 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1413 -3.1650 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6640 -2.6169 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4021 -3.5963 -1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4951 -0.0059 -3.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8489 1.8156 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7007 0.2039 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8079 1.1663 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7219 0.8886 -4.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0359 2.6911 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9960 2.2386 -2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 4.4928 3.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6533 5.6344 3.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 5.7192 2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9938 -5.7789 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5289 0.1784 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8378 -0.8271 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2478 -3.9074 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6790 -2.9837 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 31 1 0 0 0 0 3 26 2 0 0 0 0 4 28 2 0 0 0 0 5 35 2 0 0 0 0 6 36 2 0 0 0 0 7 39 2 0 0 0 0 8 42 2 0 0 0 0 9 45 1 0 0 0 0 9 87 1 0 0 0 0 10 45 2 0 0 0 0 11 20 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 23 1 0 0 0 0 12 36 1 0 0 0 0 12 66 1 0 0 0 0 13 28 1 0 0 0 0 13 37 1 0 0 0 0 13 70 1 0 0 0 0 14 24 1 0 0 0 0 14 42 1 0 0 0 0 14 71 1 0 0 0 0 15 32 1 0 0 0 0 15 39 1 0 0 0 0 15 74 1 0 0 0 0 16 35 1 0 0 0 0 16 79 1 0 0 0 0 16 80 1 0 0 0 0 17 34 1 0 0 0 0 17 48 2 0 0 0 0 18 48 1 0 0 0 0 18 88 1 0 0 0 0 18 89 1 0 0 0 0 19 48 1 0 0 0 0 19 90 1 0 0 0 0 19 91 1 0 0 0 0 20 22 1 0 0 0 0 20 28 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 22 27 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 35 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 24 53 1 0 0 0 0 25 33 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 27 34 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 36 1 0 0 0 0 32 38 1 0 0 0 0 32 67 1 0 0 0 0 33 40 2 0 0 0 0 33 41 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 37 39 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 38 45 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 40 43 1 0 0 0 0 40 77 1 0 0 0 0 41 44 2 0 0 0 0 41 78 1 0 0 0 0 42 47 1 0 0 0 0 43 46 2 0 0 0 0 43 81 1 0 0 0 0 44 46 1 0 0 0 0 44 82 1 0 0 0 0 46 83 1 0 0 0 0 47 84 1 0 0 0 0 47 85 1 0 0 0 0 47 86 1 0 0 0 0 M END $$$$