L64LYP -OEChem-05022322433D 46 49 0 0 0 0 0 0 0999 V2000 3.2069 3.1152 -0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1984 -0.2831 -0.2227 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 1.4770 0.0563 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4710 1.0475 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5153 -0.8802 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6272 1.5354 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3155 0.2684 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3663 -1.0841 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9163 -0.7651 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 -1.2404 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2758 0.0092 1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -0.1667 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 -0.9412 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9198 0.3083 1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 0.1487 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5694 -0.4735 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1541 -0.8254 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 0.8748 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5527 -1.4668 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 1.9272 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 1.2269 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8984 -1.1153 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2697 0.2275 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 -2.9244 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6097 1.7182 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7876 1.0067 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 -1.2038 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4729 -1.7365 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3119 2.1715 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2592 2.1173 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2858 0.2370 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3650 0.2290 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4809 -2.1488 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6897 -1.0088 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6886 -1.8436 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 0.3866 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 -1.3166 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 0.9103 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8633 -1.8680 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 2.1738 0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6089 2.2666 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6741 -1.8755 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3180 0.4957 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 -3.1657 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5735 -3.2104 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1186 -3.5510 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 15 1 0 0 0 0 3 20 1 0 0 0 0 3 40 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 11 14 2 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END $$$$