BD1RQ4 -OEChem-04012116542D 85 89 0 1 0 0 0 0 0999 V2000 11.1276 4.2632 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5096 -2.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1238 5.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1276 4.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1276 4.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 -2.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9997 -1.2240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9998 -1.2471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3835 0.1940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3835 1.1940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4896 -0.3407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4896 1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2495 -0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5835 0.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5835 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2495 1.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1155 0.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3835 2.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1155 1.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9995 -1.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9996 -1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2335 2.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0255 1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1315 3.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0336 2.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9015 3.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5097 -2.0957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0197 -2.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7656 2.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9054 4.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5098 -2.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5297 -3.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5298 -3.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0397 -4.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 -1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0399 -4.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5498 -5.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5498 -5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 -0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 -2.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 -0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -2.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3900 -0.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8942 2.1984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0959 2.2077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8510 -0.7810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6480 -0.7810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9726 0.2793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3744 -0.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3744 1.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9726 1.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3276 -0.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7261 0.3017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0035 2.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3835 2.8140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7635 2.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4662 -1.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3157 -1.7342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5328 -0.8847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6930 3.0393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5589 1.3846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6835 -0.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4396 3.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1935 -1.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4992 -3.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4900 -2.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4535 2.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3013 2.4237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0777 3.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5254 4.2367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9078 4.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2854 4.2415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5857 5.5712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3036 -0.7066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2136 -3.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6597 -4.6807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4199 -4.7181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -6.0929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 -6.1116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 0.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 -2.6637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 0.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 -2.6825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 24 1 0 0 0 0 2 21 2 0 0 0 0 3 74 1 0 0 0 0 6 31 2 0 0 0 0 7 21 1 0 0 0 0 27 7 1 6 0 0 0 7 63 1 0 0 0 0 8 31 1 0 0 0 0 8 35 1 0 0 0 0 8 75 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 44 1 6 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 1 0 0 0 11 14 1 0 0 0 0 11 20 1 1 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 17 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 23 2 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 22 24 1 0 0 0 0 22 61 1 0 0 0 0 23 25 1 0 0 0 0 23 62 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 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