@MOLECULE 67267795 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -3.1382 1.3400 4.1238 O.3 1 noname -0.1863 2 O2 -0.3258 -0.4422 2.9678 O.3 1 noname -0.2567 3 O3 -3.0746 2.8689 1.7534 O.3 1 noname -0.3874 4 O4 -1.6898 1.8088 -0.4567 O.3 1 noname -0.3934 5 O5 -2.3742 -2.1020 4.0701 O.3 1 noname -0.2507 6 O6 2.8470 -0.7099 4.7469 O.3 1 noname -0.3882 7 O7 -4.8104 -0.3903 4.2826 O.2 1 noname -0.2406 8 O8 3.1750 -2.7062 2.7890 O.3 1 noname -0.3935 9 C1 -2.0093 1.3041 3.2441 C.3 1 noname 0.1447 10 C2 -2.4693 1.5858 1.8123 C.3 1 noname 0.1102 11 C3 -1.5270 -0.0352 3.3337 C.2 1 noname 0.0634 12 C4 -1.2628 1.5474 0.8722 C.3 1 noname 0.0722 13 C5 -2.4775 -0.8058 3.8430 C.2 1 noname 0.0960 14 C6 0.5645 -0.3402 4.0694 C.3 1 noname 0.0814 15 C7 1.9568 -0.8119 3.6453 C.3 1 noname 0.1010 16 C8 -3.6344 -0.0047 4.1069 C.2 1 noname 0.1385 17 C9 1.8828 -2.2684 3.1826 C.3 1 noname 0.0715 18 H1 -1.2511 2.0447 3.4983 H 1 noname 0.0712 19 H2 -3.1919 0.8288 1.5073 H 1 noname 0.0656 20 H3 -0.7982 0.5624 0.9174 H 1 noname 0.0591 21 H4 -0.5403 2.3043 1.1772 H 1 noname 0.0591 22 H5 0.2032 -0.9634 4.8874 H 1 noname 0.0600 23 H6 0.6172 0.6975 4.3991 H 1 noname 0.0600 24 H7 2.3180 -0.1887 2.8273 H 1 noname 0.0649 25 H8 1.1994 -2.3467 2.3370 H 1 noname 0.0591 26 H9 1.5215 -2.8916 4.0006 H 1 noname 0.0591 27 H10 -3.8474 2.8935 2.3556 H 1 noname 0.2106 28 H11 -0.9170 1.7842 -1.0589 H 1 noname 0.2101 29 H12 -3.2143 -2.4352 4.4491 H 1 noname 0.2185 30 H13 2.8944 0.2230 5.0433 H 1 noname 0.2106 31 H14 3.1276 -3.6391 2.4926 H 1 noname 0.2101 @BOND 1 1 9 1 2 1 16 1 3 2 11 1 4 2 14 1 5 10 3 1 6 3 27 1 7 4 12 1 8 4 28 1 9 5 13 1 10 5 29 1 11 6 15 1 12 6 30 1 13 7 16 2 14 8 17 1 15 8 31 1 16 9 10 1 17 9 11 1 18 9 18 1 19 10 12 1 20 10 19 1 21 11 13 2 22 12 20 1 23 12 21 1 24 13 16 1 25 14 15 1 26 14 22 1 27 14 23 1 28 15 17 1 29 15 24 1 30 17 25 1 31 17 26 1 @SUBSTRUCTURE 1 noname 1