@MOLECULE 71587694 32 33 1 SMALL USER_CHARGES @ATOM 1 O1 0.0144 -2.1558 0.1014 O.3 1 noname -0.3426 2 O2 -1.7917 -1.0449 -0.7377 O.3 1 noname -0.3426 3 O3 1.2690 1.7489 3.6985 O.3 1 noname -0.2670 4 O4 1.9434 3.5426 1.6985 O.3 1 noname -0.2759 5 C1 -0.8850 -3.1669 -0.3206 C.3 1 noname 0.0843 6 C2 -2.0132 -2.4180 -1.0323 C.3 1 noname 0.0843 7 C3 -0.9207 -1.1273 0.3917 C.3 1 noname 0.1845 8 C4 -0.1813 -4.0931 -1.3145 C.3 1 noname -0.0360 9 C5 -3.3601 -2.8532 -0.4515 C.3 1 noname -0.0360 10 C6 -0.2004 0.1173 0.7031 C.2 1 noname -0.0343 11 C7 0.1658 0.3397 2.0720 C.2 1 noname -0.0031 12 C8 0.1649 1.0451 -0.3333 C.2 1 noname -0.0440 13 C9 0.9057 1.5121 2.4200 C.2 1 noname 0.0291 14 C10 0.8977 2.2226 0.0006 C.2 1 noname -0.0183 15 C11 1.2514 2.4298 1.3741 C.2 1 noname 0.0250 16 C12 2.5418 1.1692 3.9439 C.3 1 noname 0.0424 17 H1 -1.2983 -3.7038 0.5333 H 1 noname 0.0628 18 H2 -1.9928 -2.5544 -2.1135 H 1 noname 0.0628 19 H3 -1.4524 -1.5211 1.2579 H 1 noname 0.0978 20 H4 -0.8729 -4.8706 -1.6389 H 1 noname 0.0258 21 H5 0.1478 -3.5159 -2.1786 H 1 noname 0.0258 22 H6 0.6825 -4.5526 -0.8341 H 1 noname 0.0258 23 H7 -3.5300 -3.9060 -0.6773 H 1 noname 0.0258 24 H8 -4.1567 -2.2539 -0.8924 H 1 noname 0.0258 25 H9 -3.3532 -2.7099 0.6291 H 1 noname 0.0258 26 H10 -0.0996 -0.3333 2.7912 H 1 noname 0.0655 27 H11 -0.0986 0.8623 -1.3016 H 1 noname 0.0628 28 H12 1.1622 2.8974 -0.7171 H 1 noname 0.0651 29 H13 2.1079 4.0721 0.8905 H 1 noname 0.2183 30 H14 2.8352 1.3604 4.9762 H 1 noname 0.0535 31 H15 2.4901 0.0938 3.7741 H 1 noname 0.0535 32 H16 3.2772 1.6085 3.2699 H 1 noname 0.0535 @BOND 1 1 5 1 2 1 7 1 3 2 6 1 4 2 7 1 5 3 13 1 6 3 16 1 7 4 15 1 8 4 29 1 9 5 6 1 10 5 8 1 11 5 17 1 12 6 9 1 13 6 18 1 14 7 10 1 15 7 19 1 16 8 20 1 17 8 21 1 18 8 22 1 19 9 23 1 20 9 24 1 21 9 25 1 22 10 11 2 23 10 12 1 24 11 13 1 25 11 26 1 26 12 14 2 27 12 27 1 28 13 15 2 29 14 15 1 30 14 28 1 31 16 30 1 32 16 31 1 33 16 32 1 @SUBSTRUCTURE 1 noname 1