@MOLECULE 85790071 34 33 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3054 2.0790 -0.8953 O.3 1 noname -0.3759 2 O2 1.0181 0.9324 -1.9967 O.3 1 noname -0.3935 3 C1 -1.4958 -1.4115 0.4585 C.3 1 noname -0.0507 4 C2 -2.0102 -0.0518 -0.0185 C.3 1 noname -0.0245 5 C3 -2.6780 -2.2804 0.8926 C.3 1 noname -0.0532 6 C4 -0.8280 0.8171 -0.4525 C.3 1 noname 0.0806 7 C5 -2.1636 -3.6400 1.3696 C.3 1 noname -0.0535 8 C6 -3.3458 -4.5089 1.8036 C.3 1 noname -0.0561 9 C7 -0.0791 0.1261 -1.5938 C.3 1 noname 0.0694 10 C8 -2.8314 -5.8686 2.2807 C.3 1 noname -0.0654 11 C9 -2.0004 2.7203 0.1640 C.3 1 noname 0.0443 12 C10 -2.5148 4.0800 -0.3131 C.3 1 noname -0.0415 13 H1 -0.9623 -1.9038 -0.3546 H 1 noname 0.0267 14 H2 -0.8206 -1.2689 1.3023 H 1 noname 0.0267 15 H3 -2.6854 -0.1944 -0.8622 H 1 noname 0.0294 16 H4 -2.5437 0.4405 0.7946 H 1 noname 0.0294 17 H5 -3.3532 -2.4230 0.0488 H 1 noname 0.0266 18 H6 -3.2115 -1.7881 1.7057 H 1 noname 0.0266 19 H7 -0.1528 0.9597 0.3912 H 1 noname 0.0627 20 H8 -1.6301 -4.1323 0.5565 H 1 noname 0.0266 21 H9 -1.4884 -3.4974 2.2133 H 1 noname 0.0266 22 H10 -4.0210 -4.6515 0.9599 H 1 noname 0.0264 23 H11 -3.8793 -4.0166 2.6167 H 1 noname 0.0264 24 H12 -0.7543 -0.0166 -2.4376 H 1 noname 0.0590 25 H13 0.2874 -0.8426 -1.2540 H 1 noname 0.0590 26 H14 -3.6736 -6.4876 2.5899 H 1 noname 0.0230 27 H15 -2.2979 -6.3608 1.4676 H 1 noname 0.0230 28 H16 -2.1562 -5.7260 3.1244 H 1 noname 0.0230 29 H17 -2.8427 2.1013 0.4732 H 1 noname 0.0563 30 H18 -1.3253 2.8629 1.0077 H 1 noname 0.0563 31 H19 1.4978 0.4898 -2.7277 H 1 noname 0.2101 32 H20 -3.0484 4.5723 0.5000 H 1 noname 0.0254 33 H21 -3.1900 3.9374 -1.1568 H 1 noname 0.0254 34 H22 -1.6726 4.6990 -0.6223 H 1 noname 0.0254 @BOND 1 1 6 1 2 1 11 1 3 2 9 1 4 2 31 1 5 3 4 1 6 3 5 1 7 3 13 1 8 3 14 1 9 4 6 1 10 4 15 1 11 4 16 1 12 5 7 1 13 5 17 1 14 5 18 1 15 6 9 1 16 6 19 1 17 7 8 1 18 7 20 1 19 7 21 1 20 8 10 1 21 8 22 1 22 8 23 1 23 9 24 1 24 9 25 1 25 10 26 1 26 10 27 1 27 10 28 1 28 11 12 1 29 11 29 1 30 11 30 1 31 12 32 1 32 12 33 1 33 12 34 1 @SUBSTRUCTURE 1 noname 1