@MOLECULE 72805569 33 34 1 SMALL USER_CHARGES @ATOM 1 O1 4.2805 1.0000 -5.7224 O.3 1 noname -0.2680 2 O2 5.9935 1.8809 -7.9147 O.3 1 noname -0.3849 3 O3 4.2594 1.1362 -10.0039 O.3 1 noname -0.3932 4 O4 -1.3543 -1.7384 -5.4358 O.2 1 noname -0.2990 5 C1 4.1276 2.2640 -6.4115 C.3 1 noname 0.0990 6 C2 4.6155 2.2221 -7.8826 C.3 1 noname 0.1119 7 C3 2.6613 2.7399 -6.3102 C.3 1 noname 0.0361 8 C4 2.0411 1.4770 -5.9840 C.2 1 noname -0.0119 9 C5 3.0201 0.5248 -5.6339 C.2 1 noname 0.0162 10 C6 3.8126 1.1746 -8.6566 C.3 1 noname 0.0743 11 C7 4.4151 3.5958 -8.5257 C.3 1 noname -0.0312 12 C8 0.6544 1.1549 -6.0018 C.2 1 noname -0.0105 13 C9 2.6779 -0.8148 -5.2785 C.2 1 noname -0.0180 14 C10 0.3056 -0.1844 -5.6847 C.2 1 noname -0.0313 15 C11 1.3022 -1.1558 -5.3362 C.2 1 noname -0.0153 16 C12 -1.0316 -0.5629 -5.7126 C.2 1 noname 0.0897 17 C13 -2.0592 0.4125 -6.0651 C.3 1 noname -0.0010 18 H1 4.7433 2.9861 -5.8902 H 1 noname 0.0643 19 H2 2.5586 3.4235 -5.4675 H 1 noname 0.0345 20 H3 2.2488 3.2296 -7.1923 H 1 noname 0.0345 21 H4 2.7548 1.4365 -8.6319 H 1 noname 0.0594 22 H5 3.9553 0.1959 -8.1984 H 1 noname 0.0594 23 H6 3.3573 3.8577 -8.5011 H 1 noname 0.0261 24 H7 4.9871 4.3420 -7.9743 H 1 noname 0.0261 25 H8 4.7581 3.5663 -9.5599 H 1 noname 0.0261 26 H9 -0.0538 1.8522 -6.2312 H 1 noname 0.0634 27 H10 3.3866 -1.4924 -4.9973 H 1 noname 0.0650 28 H11 6.5078 2.5518 -7.4190 H 1 noname 0.2110 29 H12 1.0155 -2.1117 -5.1254 H 1 noname 0.0631 30 H13 3.7451 0.4653 -10.4996 H 1 noname 0.2101 31 H14 -2.7583 0.5197 -5.2357 H 1 noname 0.0313 32 H15 -2.5956 0.0712 -6.9505 H 1 noname 0.0313 33 H16 -1.5910 1.3747 -6.2723 H 1 noname 0.0313 @BOND 1 1 5 1 2 1 9 1 3 2 6 1 4 2 28 1 5 3 10 1 6 3 30 1 7 4 16 2 8 5 6 1 9 5 7 1 10 5 18 1 11 6 10 1 12 6 11 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 2 17 8 12 1 18 9 13 1 19 10 21 1 20 10 22 1 21 11 23 1 22 11 24 1 23 11 25 1 24 12 14 2 25 12 26 1 26 13 15 2 27 13 27 1 28 14 15 1 29 14 16 1 30 15 29 1 31 16 17 1 32 17 31 1 33 17 32 1 34 17 33 1 @SUBSTRUCTURE 1 noname 1