@MOLECULE DB00804 57 58 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9026 2.3986 -1.3628 O.2 1 noname -0.2517 2 C1 -1.6884 1.8922 -0.2243 C.2 1 noname 0.1437 3 O2 -2.7224 1.2089 0.3401 O.3 1 noname -0.2043 4 C2 -0.4604 2.2209 0.5950 C.3 1 noname 0.0591 5 C3 -3.0780 -0.1012 -0.0813 C.3 1 noname 0.0691 6 C4 -0.1323 1.2012 1.7886 C.3 1 noname -0.0263 7 C5 0.7987 2.2617 -0.3652 C.3 1 noname -0.0379 8 C6 -0.8923 3.6169 1.1860 C.3 1 noname -0.0379 9 C7 -4.2715 -0.5945 0.7392 C.3 1 noname 0.0224 10 C8 0.0244 -0.3324 1.3877 C.3 1 noname -0.0494 11 C9 0.9691 1.7163 2.8092 C.3 1 noname -0.0494 12 C10 1.3249 3.6577 -0.8063 C.3 1 noname -0.0522 13 C11 0.2327 4.6634 1.4251 C.3 1 noname -0.0522 14 N1 -4.6372 -1.9420 0.3057 N.3 1 noname -0.3015 15 C12 0.7640 -1.2511 2.4030 C.3 1 noname -0.0530 16 C13 2.2528 0.8567 3.0012 C.3 1 noname -0.0530 17 C14 1.3742 4.6893 0.3606 C.3 1 noname -0.0532 18 C15 -5.7776 -2.4134 1.0898 C.3 1 noname -0.0046 19 C16 -3.5031 -2.8427 0.5051 C.3 1 noname -0.0046 20 C17 2.1330 -0.6815 2.8379 C.3 1 noname -0.0533 21 C18 -6.9646 -1.4707 0.8811 C.3 1 noname -0.0524 22 C19 -3.8859 -4.2529 0.0515 C.3 1 noname -0.0524 23 H1 -3.4010 0.0038 -1.1171 H 1 noname 0.0586 24 H2 -2.2198 -0.7279 0.1611 H 1 noname 0.0586 25 H3 -1.0600 1.1999 2.3610 H 1 noname 0.0314 26 H4 1.6162 1.8291 0.2116 H 1 noname 0.0277 27 H5 0.4726 1.7857 -1.2899 H 1 noname 0.0277 28 H6 -1.5347 4.0658 0.4284 H 1 noname 0.0277 29 H7 -1.2885 3.4012 2.1783 H 1 noname 0.0277 30 H8 -3.9418 -0.6910 1.7737 H 1 noname 0.0454 31 H9 -5.1230 0.0408 0.4956 H 1 noname 0.0454 32 H10 -0.9895 -0.7299 1.3424 H 1 noname 0.0270 33 H11 0.6534 -0.3410 0.4975 H 1 noname 0.0270 34 H12 1.3306 2.6561 2.3919 H 1 noname 0.0270 35 H13 0.4845 1.7041 3.7855 H 1 noname 0.0270 36 H14 2.3586 3.5043 -1.1162 H 1 noname 0.0267 37 H15 0.5941 4.0426 -1.5176 H 1 noname 0.0267 38 H16 -0.2566 5.6346 1.3508 H 1 noname 0.0267 39 H17 0.7112 4.3642 2.3577 H 1 noname 0.0267 40 H18 0.1479 -1.2687 3.3020 H 1 noname 0.0266 41 H19 0.9805 -2.1783 1.8724 H 1 noname 0.0266 42 H20 2.9242 1.1707 2.2021 H 1 noname 0.0266 43 H21 2.5381 1.0053 4.0427 H 1 noname 0.0266 44 H22 2.2789 4.4393 0.9148 H 1 noname 0.0266 45 H23 1.2828 5.6615 -0.1237 H 1 noname 0.0266 46 H24 -6.0498 -3.3823 0.6712 H 1 noname 0.0427 47 H25 -5.4762 -2.3362 2.1344 H 1 noname 0.0427 48 H26 -2.7160 -2.4860 -0.1592 H 1 noname 0.0427 49 H27 -3.3335 -2.8782 1.5813 H 1 noname 0.0427 50 H28 2.3015 -1.0869 3.8355 H 1 noname 0.0266 51 H29 2.8133 -0.9344 2.0247 H 1 noname 0.0266 52 H30 -7.3562 -1.1597 1.8496 H 1 noname 0.0243 53 H31 -6.6380 -0.5935 0.3226 H 1 noname 0.0243 54 H32 -7.7450 -1.9874 0.3226 H 1 noname 0.0243 55 H33 -4.0566 -4.8818 0.9253 H 1 noname 0.0243 56 H34 -4.7958 -4.2076 -0.5469 H 1 noname 0.0243 57 H35 -3.0780 -4.6739 -0.5469 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 1 14 10 15 1 15 11 16 1 16 12 17 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 16 20 1 22 18 21 1 23 19 22 1 24 5 23 1 25 5 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 9 30 1 32 9 31 1 33 10 32 1 34 10 33 1 35 11 34 1 36 11 35 1 37 12 36 1 38 12 37 1 39 13 38 1 40 13 39 1 41 15 40 1 42 15 41 1 43 16 42 1 44 16 43 1 45 17 44 1 46 17 45 1 47 18 46 1 48 18 47 1 49 19 48 1 50 19 49 1 51 20 50 1 52 20 51 1 53 21 52 1 54 21 53 1 55 21 54 1 56 22 55 1 57 22 56 1 58 22 57 1 @SUBSTRUCTURE 1 noname 1