@MOLECULE 71587241 33 34 1 SMALL USER_CHARGES @ATOM 1 O1 1.8936 -2.7065 4.9687 O.3 1 noname -0.3673 2 O2 2.8613 -3.5056 0.3074 O.3 1 noname -0.1421 3 O3 2.0933 -7.4476 0.8772 O.2 1 noname -0.2953 4 O4 3.8601 -2.3221 -1.2672 O.2 1 noname -0.2509 5 C1 1.6004 -4.7557 4.0587 C.2 1 noname 0.0146 6 C2 1.9023 -3.4259 3.8236 C.2 1 noname 0.0450 7 C3 1.9078 -5.2884 1.6977 C.2 1 noname 0.0314 8 C4 1.5649 -5.7066 3.0239 C.2 1 noname 0.0159 9 C5 1.3283 -4.8408 5.4110 C.2 1 noname 0.0234 10 C6 1.5563 -3.5676 5.9595 C.2 1 noname 0.0581 11 C7 2.2940 -3.9222 1.4908 C.2 1 noname 0.0585 12 C8 2.1490 -2.9805 2.5281 C.2 1 noname 0.0466 13 C9 1.3750 -3.1788 7.2747 C.2 1 noname -0.0092 14 C10 1.8758 -6.2375 0.6332 C.2 1 noname 0.1084 15 C11 1.0235 -1.7780 7.5335 C.3 1 noname -0.0378 16 C12 1.5494 -5.9045 -0.7753 C.3 1 noname -0.0009 17 C13 1.4906 -4.0872 8.2556 C.2 1 noname -0.0625 18 C14 3.7348 -2.5217 -0.0433 C.2 1 noname 0.1572 19 C15 4.6737 -1.8398 0.8433 C.3 1 noname 0.0224 20 H1 1.2885 -6.6767 3.2401 H 1 noname 0.0638 21 H2 0.9714 -5.6702 5.8820 H 1 noname 0.0657 22 H3 2.2676 -1.9818 2.3787 H 1 noname 0.0678 23 H4 0.0941 -1.5172 7.0181 H 1 noname 0.0280 24 H5 0.8708 -1.5704 8.5920 H 1 noname 0.0280 25 H6 1.8108 -1.1073 7.1813 H 1 noname 0.0280 26 H7 0.7217 -6.5323 -1.1067 H 1 noname 0.0313 27 H8 2.4222 -6.1042 -1.3921 H 1 noname 0.0313 28 H9 1.2609 -4.8600 -0.9157 H 1 noname 0.0313 29 H10 1.3314 -3.8370 9.1951 H 1 noname 0.0541 30 H11 1.7380 -5.0358 8.0736 H 1 noname 0.0541 31 H12 4.7091 -2.3395 1.7963 H 1 noname 0.0336 32 H13 4.3542 -0.8075 0.9860 H 1 noname 0.0336 33 H14 5.6501 -1.7820 0.3623 H 1 noname 0.0336 @BOND 1 1 6 1 2 1 10 1 3 2 11 1 4 2 18 1 5 3 14 2 6 4 18 2 7 5 6 1 8 5 8 2 9 5 9 1 10 6 12 2 11 7 8 1 12 7 11 2 13 7 14 1 14 8 20 1 15 9 10 2 16 9 21 1 17 10 13 1 18 11 12 1 19 12 22 1 20 13 15 1 21 13 17 2 22 14 16 1 23 15 23 1 24 15 24 1 25 15 25 1 26 16 26 1 27 16 27 1 28 16 28 1 29 17 29 1 30 17 30 1 31 18 19 1 32 19 31 1 33 19 32 1 34 19 33 1 @SUBSTRUCTURE 1 noname 1