@MOLECULE DB04100 29 32 1 SMALL USER_CHARGES @ATOM 1 Re1 0.4510 1.4587 1.6746 Re 1 noname 0.0000 2 N1 0.5310 2.5060 -0.2007 N.3 1 noname 0.0000 3 N2 0.6585 -0.2643 0.3230 N.3 1 noname 0.0000 4 C1 1.0899 3.4941 2.6532 C.1 1 noname 0.0000 5 C2 -1.7925 1.5124 2.1153 C.1 1 noname 0.0000 6 C3 1.8339 0.2699 3.1156 C.1 1 noname 0.0000 7 C4 1.5882 1.7645 -0.6208 C.2 1 noname 0.0000 8 C5 0.1317 3.5304 -0.9787 C.2 1 noname 0.0000 9 C6 1.6646 0.3913 -0.3244 C.2 1 noname 0.0000 10 C7 0.3689 -1.5214 -0.1074 C.2 1 noname 0.0000 11 O1 1.3948 4.4653 3.1202 O 1 noname 0.0000 12 O2 -2.8912 1.5387 2.3311 O 1 noname 0.0000 13 O3 2.5003 -0.3029 3.8101 O 1 noname 0.0000 14 C8 2.5709 2.3482 -1.4825 C.2 1 noname 0.0000 15 C9 0.9754 4.0725 -1.8809 C.2 1 noname 0.0000 16 C10 2.6957 -0.3330 -0.9279 C.2 1 noname 0.0000 17 C11 1.2526 -2.2044 -0.8637 C.2 1 noname 0.0000 18 C12 3.7729 1.6386 -1.7803 C.2 1 noname 0.0000 19 C13 2.2526 3.5894 -2.0052 C.2 1 noname 0.0000 20 C14 3.8560 0.2689 -1.3998 C.2 1 noname 0.0000 21 C15 2.4259 -1.6141 -1.2097 C.2 1 noname 0.0000 22 H1 -0.8801 3.9231 -0.8776 H 1 noname 0.0000 23 H2 -0.5810 -1.9863 0.1563 H 1 noname 0.0000 24 H3 0.6275 4.8954 -2.5053 H 1 noname 0.0000 25 H4 1.0219 -3.2183 -1.1904 H 1 noname 0.0000 26 H5 4.6051 2.1296 -2.2847 H 1 noname 0.0000 27 H6 3.0082 4.1869 -2.5152 H 1 noname 0.0000 28 H7 4.7816 -0.3026 -1.4679 H 1 noname 0.0000 29 H8 3.1841 -2.1936 -1.7363 H 1 noname 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 1 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 4 11 3 11 5 12 3 12 6 13 3 13 7 14 1 14 7 9 2 15 8 15 2 16 9 16 1 17 10 17 2 18 14 18 1 19 14 19 2 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 20 2 25 8 22 1 26 10 23 1 27 15 24 1 28 17 25 1 29 18 26 1 30 19 27 1 31 20 28 1 32 21 29 1 @SUBSTRUCTURE 1 noname 1