@MOLECULE DB01515 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3218 -4.0768 -1.9105 O.2 1 noname -0.2582 2 C1 0.3519 -3.2890 -2.6091 C.2 1 noname 0.0881 3 O2 0.6382 -2.0532 -2.1472 O.3 1 noname -0.2045 4 C2 0.8061 -3.6854 -3.8616 C.2 1 noname -0.0033 5 C3 0.1742 -1.6483 -0.8677 C.3 1 noname 0.0828 6 C4 0.5112 -4.9578 -4.3372 C.2 1 noname -0.0060 7 C5 1.5552 -2.8093 -4.6385 C.2 1 noname -0.0060 8 C6 -0.7513 -0.3917 -1.0209 C.3 1 noname 0.0872 9 C7 1.3925 -1.5330 0.1192 C.3 1 noname -0.0095 10 C8 0.9654 -5.3541 -5.5896 C.2 1 noname -0.0428 11 C9 2.0094 -3.2057 -5.8909 C.2 1 noname -0.0428 12 C10 -0.4204 0.3084 -2.2586 C.2 1 noname 0.1385 13 C11 -0.6802 0.6140 0.1850 C.3 1 noname 0.0244 14 C12 1.2619 -0.3468 1.1486 C.3 1 noname 0.0122 15 C13 1.7145 -4.4781 -6.3665 C.2 1 noname -0.0355 16 O3 -1.2899 0.4569 -3.1443 O.2 1 noname -0.2534 17 O4 0.8246 0.7954 -2.4466 O.3 1 noname -0.2169 18 N1 0.7466 0.8924 0.4996 N.3 1 noname -0.2994 19 C14 -1.1503 -0.0669 1.4831 C.3 1 noname -0.0351 20 C15 0.1382 -0.5442 2.1800 C.3 1 noname -0.0359 21 C16 0.8294 2.0068 1.4422 C.3 1 noname -0.0127 22 H1 -0.4573 -2.4552 -0.4958 H 1 noname 0.0619 23 H2 -0.0762 -5.6447 -3.7280 H 1 noname 0.0631 24 H3 1.7864 -1.8116 -4.2655 H 1 noname 0.0631 25 H4 -1.7799 -0.7398 -1.1150 H 1 noname 0.0452 26 H5 1.3817 -2.4470 0.7130 H 1 noname 0.0309 27 H6 2.2567 -1.2966 -0.5015 H 1 noname 0.0309 28 H7 0.7342 -6.3519 -5.9626 H 1 noname 0.0622 29 H8 2.5968 -2.5187 -6.5001 H 1 noname 0.0622 30 H9 -1.2440 1.5103 -0.0739 H 1 noname 0.0476 31 H10 2.2597 -0.2512 1.5768 H 1 noname 0.0468 32 H11 2.0707 -4.7889 -7.3487 H 1 noname 0.0622 33 H12 1.2370 0.9568 -1.5948 H 1 noname 0.2213 34 H13 -1.6031 0.6990 2.1128 H 1 noname 0.0283 35 H14 -1.7228 -0.9514 1.2038 H 1 noname 0.0283 36 H15 0.0397 -1.6149 2.3587 H 1 noname 0.0283 37 H16 0.3330 0.1317 3.0127 H 1 noname 0.0283 38 H17 0.8009 1.6230 2.4620 H 1 noname 0.0394 39 H18 1.7621 2.5482 1.2837 H 1 noname 0.0394 40 H19 -0.0130 2.6801 1.2837 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 8 13 1 13 9 14 1 14 10 15 2 15 11 15 1 16 12 16 2 17 12 17 1 18 13 18 1 19 13 19 1 20 14 20 1 21 14 18 1 22 18 21 1 23 19 20 1 24 5 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 9 26 1 29 9 27 1 30 10 28 1 31 11 29 1 32 13 30 1 33 14 31 1 34 15 32 1 35 17 33 1 36 19 34 1 37 19 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 @SUBSTRUCTURE 1 noname 1