B1QK9R -OEChem-04022106483D 33 36 0 1 0 0 0 0 0999 V2000 -5.4625 1.9864 -0.6944 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5284 0.3124 -0.6464 P 0 0 2 0 0 0 0 0 0 0 0 0 0.8783 -0.0521 1.6422 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2318 -0.6104 -0.9873 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4356 0.6341 0.9441 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 -2.5164 -0.3712 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 1.7339 -1.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8381 -0.2855 -1.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 0.0373 0.4091 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3892 1.8640 -0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 -1.6153 0.1574 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0861 -0.7117 -0.3906 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0256 -0.2242 -0.3685 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2039 -0.1912 1.1350 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8516 -1.1669 -0.5006 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0111 -0.7817 0.7318 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1626 0.9142 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 -0.3739 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 1.4076 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1746 0.7431 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5904 0.5954 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 -1.6990 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7276 0.7623 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 -1.1449 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 -1.0730 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 -1.6608 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 1.8987 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 0.9583 2.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 -3.0807 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 2.0206 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3723 -2.4478 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9275 2.3937 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6406 -2.7365 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 13 1 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 29 1 0 0 0 0 7 32 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 19 2 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 11 22 1 0 0 0 0 11 31 1 0 0 0 0 12 21 1 0 0 0 0 12 22 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 22 33 1 0 0 0 0 M END $$$$