@MOLECULE 72941646 30 29 1 SMALL USER_CHARGES @ATOM 1 O1 1.2915 0.0418 -0.1125 O.3 1 noname 0.0000 2 O2 3.1034 -1.2948 -0.0561 O.2 1 noname 0.0000 3 N1 -1.9568 1.7822 -0.1891 N.3 1 noname 0.0000 4 C1 -0.5008 1.6508 -0.1792 C.3 1 noname 0.0000 5 C2 -2.3181 3.1978 -0.2436 C.3 1 noname 0.0000 6 C3 -2.5083 1.1849 1.0260 C.3 1 noname 0.0000 7 C4 -2.5001 1.0952 -1.3598 C.3 1 noname 0.0000 8 C5 -0.1227 0.1694 -0.1222 C.3 1 noname 0.0000 9 C6 -1.7409 3.8229 -1.5152 C.3 1 noname 0.0000 10 C7 1.8585 -1.1825 -0.0646 C.2 1 noname 0.0000 11 C8 1.0752 -2.2936 -0.0256 C.2 1 noname 0.0000 12 C9 1.6338 -3.4996 0.0217 C.2 1 noname 0.0000 13 H1 -0.0896 2.0962 -1.0851 H 1 noname 0.0000 14 H2 -0.0957 2.1630 0.6936 H 1 noname 0.0000 15 H3 -3.4036 3.2958 -0.2510 H 1 noname 0.0000 16 H4 -1.9130 3.7100 0.6292 H 1 noname 0.0000 17 H5 -3.5857 1.1932 -1.3672 H 1 noname 0.0000 18 H6 -3.5939 1.2828 1.0185 H 1 noname 0.0000 19 H7 -2.2390 0.1295 1.0666 H 1 noname 0.0000 20 H8 -2.1033 1.6970 1.8987 H 1 noname 0.0000 21 H9 -2.2308 0.0398 -1.3192 H 1 noname 0.0000 22 H10 -2.0889 1.5406 -2.2657 H 1 noname 0.0000 23 H11 -0.5278 -0.3428 -0.9950 H 1 noname 0.0000 24 H12 -0.5339 -0.2760 0.7837 H 1 noname 0.0000 25 H13 -2.0102 4.8783 -1.5558 H 1 noname 0.0000 26 H14 -2.1459 3.3108 -2.3880 H 1 noname 0.0000 27 H15 -0.6553 3.7250 -1.5078 H 1 noname 0.0000 28 H16 0.0892 -2.2046 -0.0323 H 1 noname 0.0000 29 H17 2.6197 -3.5886 0.0284 H 1 noname 0.0000 30 H18 1.0636 -4.3085 0.0501 H 1 noname 0.0000 @BOND 1 1 8 1 2 1 10 1 3 2 10 2 4 3 4 1 5 3 5 1 6 3 6 1 7 3 7 1 8 4 8 1 9 4 13 1 10 4 14 1 11 5 9 1 12 5 15 1 13 5 16 1 14 6 18 1 15 6 19 1 16 6 20 1 17 7 17 1 18 7 21 1 19 7 22 1 20 8 23 1 21 8 24 1 22 9 25 1 23 9 26 1 24 9 27 1 25 10 11 1 26 11 12 2 27 11 28 1 28 12 29 1 29 12 30 1 @SUBSTRUCTURE 1 noname 1