@MOLECULE 72710647 29 28 1 SMALL USER_CHARGES @ATOM 1 N1 -0.3796 0.0067 0.1028 N.3 1 noname 0.0000 2 C1 0.5989 -0.9978 -0.3109 C.3 1 noname 0.0000 3 C2 0.0350 1.3209 -0.3854 C.3 1 noname 0.0000 4 C3 -1.6886 -0.3295 -0.4546 C.3 1 noname 0.0000 5 C4 -0.4636 0.0332 1.5622 C.3 1 noname 0.0000 6 C5 -0.9889 2.3721 0.0475 C.3 1 noname 0.0000 7 C6 -1.6008 -0.3572 -1.9818 C.3 1 noname 0.0000 8 C7 1.9688 -0.6459 0.2725 C.3 1 noname 0.0000 9 C8 -0.8974 -1.3421 2.0731 C.3 1 noname 0.0000 10 H1 0.0976 1.3012 -1.4734 H 1 noname 0.0000 11 H2 1.0110 1.5716 0.0302 H 1 noname 0.0000 12 H3 0.2897 -1.9776 0.0531 H 1 noname 0.0000 13 H4 0.6615 -1.0175 -1.3989 H 1 noname 0.0000 14 H5 -2.4181 0.4194 -0.1462 H 1 noname 0.0000 15 H6 -1.9978 -1.3093 -0.0906 H 1 noname 0.0000 16 H7 -1.1930 0.7821 1.8706 H 1 noname 0.0000 17 H8 0.5124 0.2839 1.9778 H 1 noname 0.0000 18 H9 -0.6798 3.3520 -0.3165 H 1 noname 0.0000 19 H10 -1.9649 2.1215 -0.3681 H 1 noname 0.0000 20 H11 -1.0515 2.3919 1.1356 H 1 noname 0.0000 21 H12 -0.9601 -1.3224 3.1611 H 1 noname 0.0000 22 H13 -2.5767 -0.6079 -2.3974 H 1 noname 0.0000 23 H14 -1.2916 0.6226 -2.3458 H 1 noname 0.0000 24 H15 -0.8713 -1.1061 -2.2903 H 1 noname 0.0000 25 H16 2.6983 -1.3948 -0.0359 H 1 noname 0.0000 26 H17 1.9062 -0.6261 1.3605 H 1 noname 0.0000 27 H18 2.2779 0.3339 -0.0915 H 1 noname 0.0000 28 H19 -1.8734 -1.5928 1.6575 H 1 noname 0.0000 29 H20 -0.1680 -2.0910 1.7647 H 1 noname 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 8 1 6 2 12 1 7 2 13 1 8 3 6 1 9 3 10 1 10 3 11 1 11 4 7 1 12 4 14 1 13 4 15 1 14 5 9 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 6 20 1 20 7 22 1 21 7 23 1 22 7 24 1 23 8 25 1 24 8 26 1 25 8 27 1 26 9 21 1 27 9 28 1 28 9 29 1 @SUBSTRUCTURE 1 noname 1