@MOLECULE 88101676 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 0.3838 0.8449 -2.3035 O.3 1 noname -0.3328 2 O2 1.6680 -0.8549 -1.1507 O.3 1 noname -0.3390 3 O3 3.5720 0.5007 -3.3535 O.3 1 noname -0.3878 4 O4 0.2738 3.2097 -4.1276 O.3 1 noname -0.3870 5 O5 -0.2438 0.6741 -5.1717 O.3 1 noname -0.3827 6 O6 -1.0562 -0.7035 -0.1798 O.3 1 noname -0.2015 7 O7 -1.6697 -1.6194 -2.0593 O.2 1 noname -0.2336 8 O8 1.2779 1.1519 -7.5260 O.2 1 noname -0.2944 9 C1 1.5102 1.6935 -2.6231 C.3 1 noname 0.1185 10 C2 2.9190 1.1145 -2.2557 C.3 1 noname 0.1065 11 C3 1.3375 2.2586 -4.0812 C.3 1 noname 0.1156 12 C4 0.5733 -0.5840 -2.0450 C.3 1 noname 0.2543 13 C5 2.7792 0.0990 -1.0972 C.3 1 noname 0.0793 14 C6 1.0696 1.2352 -5.1875 C.3 1 noname 0.1377 15 C7 0.8809 -1.4732 -3.2939 C.3 1 noname 0.0000 16 C8 -0.7279 -1.0549 -1.4447 C.2 1 noname 0.1661 17 C9 1.3214 1.8478 -6.4886 C.2 1 noname 0.1451 18 H1 1.4275 2.6005 -1.9879 H 1 noname 0.0661 19 H2 3.5827 1.9010 -1.9037 H 1 noname 0.0653 20 H3 2.2391 2.8105 -4.3545 H 1 noname 0.0661 21 H4 2.7543 0.6328 -0.1471 H 1 noname 0.0596 22 H5 3.7078 -0.4678 -1.0312 H 1 noname 0.0596 23 H6 1.8038 0.4361 -5.0859 H 1 noname 0.0708 24 H7 1.0015 -2.5102 -2.9808 H 1 noname 0.0291 25 H8 0.0563 -1.4013 -4.0031 H 1 noname 0.0291 26 H9 1.7994 -1.1278 -3.7684 H 1 noname 0.0291 27 H10 4.4441 0.1588 -3.0654 H 1 noname 0.2106 28 H11 0.4731 3.9526 -3.5204 H 1 noname 0.2107 29 H12 1.5329 2.8437 -6.5510 H 1 noname 0.1071 30 H13 -0.9057 1.3888 -5.2790 H 1 noname 0.2111 31 H14 -1.7138 -1.2308 0.3202 H 1 noname 0.2215 @BOND 1 1 9 1 2 1 12 1 3 2 12 1 4 2 13 1 5 10 3 1 6 3 27 1 7 11 4 1 8 4 28 1 9 14 5 1 10 5 30 1 11 6 16 1 12 6 31 1 13 7 16 2 14 8 17 2 15 9 10 1 16 9 11 1 17 9 18 1 18 10 13 1 19 10 19 1 20 11 14 1 21 11 20 1 22 12 15 1 23 12 16 1 24 13 21 1 25 13 22 1 26 14 17 1 27 14 23 1 28 15 24 1 29 15 25 1 30 15 26 1 31 17 29 1 @SUBSTRUCTURE 1 noname 1