@MOLECULE DB04450 45 45 1 SMALL USER_CHARGES @ATOM 1 S1 -1.3422 0.2155 -0.8060 S.3 1 noname -0.1277 2 C1 0.3477 0.9543 -0.7604 C.3 1 noname 0.1320 3 C2 -1.3586 -1.3310 -1.7753 C.3 1 noname -0.0041 4 O1 1.3199 -0.0644 -0.3014 O.3 1 noname -0.3562 5 C3 0.1538 2.2158 0.1528 C.3 1 noname 0.1181 6 C4 -2.7748 -1.9099 -1.7881 C.3 1 noname -0.0440 7 C5 2.4481 0.3769 0.5012 C.3 1 noname 0.1107 8 O2 0.9523 3.2826 -0.3380 O.3 1 noname -0.3866 9 C6 0.5774 1.8792 1.6042 C.3 1 noname 0.1118 10 C7 -2.7885 -3.2062 -2.6006 C.3 1 noname -0.0525 11 C8 2.0059 1.2281 1.7362 C.3 1 noname 0.1111 12 C9 3.2414 -0.8410 0.9790 C.3 1 noname 0.0722 13 O3 -0.3897 1.0221 2.1927 O.3 1 noname -0.3874 14 C10 -4.2047 -3.7851 -2.6135 C.3 1 noname -0.0533 15 O4 2.9682 2.2435 1.9802 O.3 1 noname -0.3874 16 O5 3.7156 -1.5677 -0.1450 O.3 1 noname -0.3934 17 C11 -4.2184 -5.0815 -3.4259 C.3 1 noname -0.0535 18 C12 -5.6347 -5.6603 -3.4388 C.3 1 noname -0.0561 19 C13 -5.6484 -6.9567 -4.2513 C.3 1 noname -0.0654 20 H1 0.9376 1.2753 -1.6189 H 1 noname 0.0751 21 H2 -1.1618 -1.1091 -2.8241 H 1 noname 0.0381 22 H3 -0.7737 -2.0932 -1.2604 H 1 noname 0.0381 23 H4 -0.8662 2.5986 0.1185 H 1 noname 0.0665 24 H5 -3.0134 -2.1806 -0.7596 H 1 noname 0.0275 25 H6 -3.4014 -1.1965 -2.3233 H 1 noname 0.0275 26 H7 3.0347 0.9868 -0.1858 H 1 noname 0.0656 27 H8 1.3197 3.7734 0.4007 H 1 noname 0.2107 28 H9 0.5474 2.8038 2.1808 H 1 noname 0.0657 29 H10 -2.5499 -2.9355 -3.6291 H 1 noname 0.0267 30 H11 -2.1618 -3.9197 -2.0654 H 1 noname 0.0267 31 H12 2.0249 0.5879 2.6182 H 1 noname 0.0657 32 H13 4.1343 -0.4826 1.4913 H 1 noname 0.0591 33 H14 2.5525 -1.5133 1.4904 H 1 noname 0.0591 34 H15 -0.3269 1.0778 3.1491 H 1 noname 0.2106 35 H16 -4.4433 -4.0558 -1.5849 H 1 noname 0.0266 36 H17 -4.8314 -3.0717 -3.1486 H 1 noname 0.0266 37 H18 3.0780 2.3594 2.9268 H 1 noname 0.2106 38 H19 3.6425 -2.5091 0.0284 H 1 noname 0.2101 39 H20 -3.9798 -4.8108 -4.4545 H 1 noname 0.0266 40 H21 -3.5918 -5.7949 -2.8907 H 1 noname 0.0266 41 H22 -5.8733 -5.9310 -2.4103 H 1 noname 0.0264 42 H23 -6.2613 -4.9469 -3.9740 H 1 noname 0.0264 43 H24 -5.6574 -7.8102 -3.5734 H 1 noname 0.0230 44 H25 -6.5387 -6.9823 -4.8796 H 1 noname 0.0230 45 H26 -4.7588 -7.0011 -4.8796 H 1 noname 0.0230 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 9 13 1 13 9 11 1 14 10 14 1 15 11 15 1 16 12 16 1 17 14 17 1 18 17 18 1 19 18 19 1 20 2 20 1 21 3 21 1 22 3 22 1 23 5 23 1 24 6 24 1 25 6 25 1 26 7 26 1 27 8 27 1 28 9 28 1 29 10 29 1 30 10 30 1 31 11 31 1 32 12 32 1 33 12 33 1 34 13 34 1 35 14 35 1 36 14 36 1 37 15 37 1 38 16 38 1 39 17 39 1 40 17 40 1 41 18 41 1 42 18 42 1 43 19 43 1 44 19 44 1 45 19 45 1 @SUBSTRUCTURE 1 noname 1