@MOLECULE 91810618 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 1.2040 -3.0951 -0.2591 O.3 1 noname -0.2719 2 O2 4.4787 -2.9067 -1.8540 O.3 1 noname -0.3882 3 O3 -3.0284 -6.5266 -0.8447 O.3 1 noname -0.2846 4 O4 5.0312 -1.6844 0.6212 O.3 1 noname -0.3935 5 C1 0.0826 -5.0868 0.3788 C.2 1 noname -0.0121 6 C2 0.1613 -3.9405 -0.4033 C.2 1 noname -0.0012 7 C3 -0.9909 -5.9572 0.2303 C.2 1 noname -0.0134 8 C4 3.4322 -2.5219 -0.9748 C.3 1 noname 0.1010 9 C5 2.2505 -3.4800 -1.1383 C.3 1 noname 0.0816 10 C6 -1.9857 -5.6813 -0.7004 C.2 1 noname -0.0017 11 C7 -0.8335 -3.6645 -1.3341 C.2 1 noname -0.0157 12 C8 1.0775 -5.3628 1.3096 C.2 1 noname -0.0344 13 C9 3.9345 -2.5736 0.4694 C.3 1 noname 0.0715 14 C10 -1.0696 -7.1035 1.0125 C.2 1 noname -0.0348 15 C11 -1.9070 -4.5349 -1.4826 C.2 1 noname -0.0172 16 C12 0.9988 -6.5091 2.0918 C.2 1 noname -0.0538 17 C13 -0.0748 -7.3795 1.9432 C.2 1 noname -0.0539 18 H1 3.1127 -1.5072 -1.2123 H 1 noname 0.0649 19 H2 1.8926 -3.4432 -2.1672 H 1 noname 0.0600 20 H3 2.5699 -4.4947 -0.9008 H 1 noname 0.0600 21 H4 -0.7757 -2.8233 -1.9081 H 1 noname 0.0651 22 H5 1.8652 -4.7241 1.4186 H 1 noname 0.0630 23 H6 3.1312 -2.2782 1.1444 H 1 noname 0.0591 24 H7 4.2539 -3.5883 0.7069 H 1 noname 0.0591 25 H8 -1.8574 -7.7422 0.9035 H 1 noname 0.0630 26 H9 -2.6370 -4.3324 -2.1656 H 1 noname 0.0651 27 H10 1.7288 -6.7116 2.7748 H 1 noname 0.0622 28 H11 -0.1325 -8.2207 2.5172 H 1 noname 0.0622 29 H12 4.1569 -2.8736 -2.7791 H 1 noname 0.2106 30 H13 -3.6322 -6.1853 -1.5370 H 1 noname 0.2182 31 H14 5.3530 -1.7175 1.5463 H 1 noname 0.2101 @BOND 1 1 6 1 2 1 9 1 3 8 2 1 4 2 29 1 5 3 10 1 6 3 30 1 7 4 13 1 8 4 31 1 9 5 6 1 10 5 7 1 11 5 12 2 12 6 11 2 13 7 10 1 14 7 14 2 15 8 9 1 16 8 13 1 17 8 18 1 18 9 19 1 19 9 20 1 20 10 15 2 21 11 15 1 22 11 21 1 23 12 16 1 24 12 22 1 25 13 23 1 26 13 24 1 27 14 17 1 28 14 25 1 29 15 26 1 30 16 17 2 31 16 27 1 32 17 28 1 @SUBSTRUCTURE 1 noname 1