@MOLECULE DB01608 49 52 1 SMALL USER_CHARGES @ATOM 1 S1 0.6484 -1.5032 -0.4111 S.3 1 noname -0.0964 2 C1 2.3207 -1.4827 0.1068 C.2 1 noname -0.0147 3 C2 0.0022 0.0889 -0.0692 C.2 1 noname -0.0261 4 C3 2.9426 -0.2644 0.5613 C.2 1 noname 0.0075 5 C4 3.0251 -2.7198 -0.0185 C.2 1 noname -0.0239 6 C5 0.8365 1.1340 0.4603 C.2 1 noname -0.0055 7 C6 -1.3749 0.2897 -0.3860 C.2 1 noname -0.0369 8 N1 2.2488 0.9669 0.4599 N.3 1 noname -0.0069 9 C7 4.3209 -0.3520 0.9880 C.2 1 noname -0.0082 10 C8 4.3987 -2.7432 0.3492 C.2 1 noname -0.0329 11 C9 0.2040 2.3929 0.7839 C.2 1 noname -0.0515 12 C10 -1.9446 1.5667 -0.1123 C.2 1 noname -0.0769 13 C11 3.0175 2.0843 -0.0537 C.3 1 noname 0.0094 14 C12 5.0365 -1.5791 0.8622 C.2 1 noname -0.0038 15 C13 -1.1742 2.6025 0.4860 C.2 1 noname -0.0584 16 C14 2.7421 2.0474 -1.5661 C.3 1 noname -0.0267 17 C15 6.2773 -1.6345 1.2178 C.1 1 noname 0.0606 18 C16 3.7151 2.9381 -2.3305 C.3 1 noname -0.0005 19 N2 7.3799 -1.6838 1.5338 N.1 1 noname -0.1839 20 N3 3.9077 2.3736 -3.6603 N.3 1 noname -0.3030 21 C17 4.2948 3.5336 -4.4942 C.3 1 noname 0.0007 22 C18 4.7650 1.1395 -3.6875 C.3 1 noname 0.0007 23 C19 5.4144 3.3337 -5.5753 C.3 1 noname -0.0141 24 C20 6.2831 1.3550 -3.9629 C.3 1 noname -0.0141 25 C21 6.5129 2.3043 -5.1718 C.3 1 noname 0.0565 26 O1 7.7556 2.9739 -5.0183 O.3 1 noname -0.3929 27 H1 2.5293 -3.6191 -0.3837 H 1 noname 0.0635 28 H2 -1.9740 -0.5086 -0.8241 H 1 noname 0.0635 29 H3 4.8262 0.5170 1.4092 H 1 noname 0.0653 30 H4 4.9696 -3.6648 0.2363 H 1 noname 0.0636 31 H5 0.7726 3.1930 1.2579 H 1 noname 0.0639 32 H6 -2.9881 1.7546 -0.3652 H 1 noname 0.0623 33 H7 2.5810 2.9924 0.3622 H 1 noname 0.0439 34 H8 4.0694 1.8567 0.1189 H 1 noname 0.0439 35 H9 -1.6415 3.5598 0.7170 H 1 noname 0.0623 36 H10 2.9426 1.0270 -1.8929 H 1 noname 0.0293 37 H11 1.7531 2.4819 -1.7118 H 1 noname 0.0293 38 H12 3.2354 3.9059 -2.4767 H 1 noname 0.0431 39 H13 4.6823 2.8791 -1.8313 H 1 noname 0.0431 40 H14 3.3835 3.7695 -5.0437 H 1 noname 0.0431 41 H15 4.6958 4.2453 -3.7726 H 1 noname 0.0431 42 H16 4.6973 0.7373 -2.6767 H 1 noname 0.0431 43 H17 4.3859 0.5618 -4.5305 H 1 noname 0.0431 44 H18 4.9164 2.9063 -6.4456 H 1 noname 0.0306 45 H19 5.9259 4.2928 -5.6565 H 1 noname 0.0306 46 H20 6.6843 1.8691 -3.0895 H 1 noname 0.0306 47 H21 6.6835 0.3844 -4.2557 H 1 noname 0.0306 48 H22 6.5892 1.6345 -6.0283 H 1 noname 0.0601 49 H23 7.9496 3.0784 -4.0840 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 6 11 1 11 6 8 1 12 7 12 2 13 8 13 1 14 9 14 2 15 10 14 1 16 11 15 2 17 12 15 1 18 13 16 1 19 14 17 1 20 16 18 1 21 17 19 3 22 18 20 1 23 20 21 1 24 20 22 1 25 21 23 1 26 22 24 1 27 23 25 1 28 24 25 1 29 25 26 1 30 5 27 1 31 7 28 1 32 9 29 1 33 10 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 15 35 1 39 16 36 1 40 16 37 1 41 18 38 1 42 18 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 25 48 1 52 26 49 1 @SUBSTRUCTURE 1 noname 1