B3LCP6 -OEChem-04022103073D 44 46 0 0 0 0 0 0 0999 V2000 -3.3714 3.0164 0.8237 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7768 3.4123 -0.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -3.4477 -0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6213 -1.4225 0.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 -2.3405 -0.4597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5462 -3.7221 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2436 1.2141 -1.1706 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 1.7638 -0.4368 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 0.1558 0.4579 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.4358 -0.2782 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 1.2628 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6244 1.4229 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 -0.1185 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9957 2.4626 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2167 1.8780 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6299 0.4580 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 2.2454 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 3.8633 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6455 -0.4005 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3929 -1.1131 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 4.2961 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 -1.6774 1.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 -2.3900 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 -1.7260 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4634 -1.1229 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4851 -2.1419 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4634 -2.6721 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2618 -2.7204 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6018 1.4861 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 2.0037 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7314 2.4266 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8567 0.6972 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 0.2729 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 0.7674 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1808 4.5485 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9748 0.3654 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0910 -0.9061 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5652 0.8986 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 5.3026 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.8971 2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0211 -3.1648 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 -3.6664 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8394 -3.4780 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 -2.9775 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 17 2 0 0 0 0 3 26 1 0 0 0 0 3 43 1 0 0 0 0 4 25 2 0 0 0 0 5 28 1 0 0 0 0 5 44 1 0 0 0 0 6 28 2 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 33 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 16 1 0 0 0 0 9 25 1 0 0 0 0 9 38 1 0 0 0 0 10 16 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 18 21 2 0 0 0 0 18 35 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 21 39 1 0 0 0 0 22 27 2 0 0 0 0 22 40 1 0 0 0 0 23 27 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 27 42 1 0 0 0 0 M END $$$$