B1KFI3 -OEChem-04022113173D 42 43 0 0 0 0 0 0 0999 V2000 -4.2137 0.8048 -0.0273 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6628 -1.7980 -1.4202 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 -0.9960 1.1626 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 -0.9918 0.9852 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.9282 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 3.2650 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 2.0976 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 4.1156 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 1.7958 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -2.0017 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -1.0583 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 -2.1439 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8239 -2.1668 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2789 -2.7294 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 4.5127 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7419 -0.2453 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7109 -2.4342 -1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4372 -0.7731 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 -0.5521 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8484 -1.6292 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 2.3744 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 3.8566 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8929 2.3372 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0545 3.8022 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 1.1766 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 2.6439 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 5.0266 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 3.5636 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4237 2.7321 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 1.2822 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2945 -3.0565 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 -2.3084 2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 -0.3061 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 -3.5909 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 3.6268 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 5.1019 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 5.1157 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 0.5930 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7144 -3.2706 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 -0.2595 1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7555 0.0602 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 -1.8482 -1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 18 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 33 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END $$$$