@MOLECULE DB03263 45 46 1 SMALL USER_CHARGES @ATOM 1 S1 -1.3985 0.0408 -0.2364 S.3 1 noname -0.1187 2 C1 0.0968 0.9393 -0.7997 C.3 1 noname 0.1325 3 C2 -1.3676 -1.6013 -1.0002 C.3 1 noname 0.0647 4 O1 1.2448 0.0719 -0.5266 O.3 1 noname -0.3562 5 C3 0.0307 2.2812 -0.0187 C.3 1 noname 0.1181 6 C4 -2.5374 -2.4756 -0.4470 C.3 1 noname 0.0995 7 C5 -1.4366 -1.3317 -2.5453 C.3 1 noname 0.0984 8 C6 2.4891 0.7171 -0.1806 C.3 1 noname 0.1107 9 O2 0.4755 3.3218 -0.8708 O.3 1 noname -0.3866 10 C7 0.8884 2.1959 1.2712 C.3 1 noname 0.1118 11 O3 -2.0695 -3.2586 0.6413 O.3 1 noname -0.3888 12 C8 -3.2580 -3.4012 -1.4840 C.3 1 noname 0.1317 13 O4 -2.7948 -1.3690 -3.0184 O.3 1 noname -0.3430 14 C9 -0.6100 -2.3860 -3.2843 C.3 1 noname 0.0708 15 C10 2.3471 1.6760 1.0444 C.3 1 noname 0.1111 16 C11 3.5440 -0.3484 0.1373 C.3 1 noname 0.0722 17 O5 0.2458 1.3413 2.2069 O.3 1 noname -0.3874 18 O6 -4.5025 -3.8299 -0.9512 O.3 1 noname -0.3850 19 C12 -3.5029 -2.6431 -2.8531 C.3 1 noname 0.1836 20 O7 -0.6725 -2.1423 -4.6818 O.3 1 noname -0.3935 21 O8 3.1828 2.8004 0.8550 O.3 1 noname -0.3874 22 O9 3.7391 -1.1756 -1.0003 O.3 1 noname -0.3934 23 O10 -3.1843 -3.5055 -3.9353 O.3 1 noname -0.3656 24 H1 0.3585 1.2077 -1.8233 H 1 noname 0.0751 25 H2 -0.5314 -2.2842 -0.8499 H 1 noname 0.0473 26 H3 -0.9890 2.5691 0.2371 H 1 noname 0.0665 27 H4 -3.2849 -1.7958 -0.0381 H 1 noname 0.0642 28 H5 -1.0949 -0.3264 -2.7913 H 1 noname 0.0641 29 H6 2.7378 1.2816 -1.0793 H 1 noname 0.0656 30 H7 0.7900 4.0574 -0.3402 H 1 noname 0.2107 31 H8 0.9206 3.1892 1.7188 H 1 noname 0.0657 32 H9 -2.1612 -4.1901 0.4281 H 1 noname 0.2106 33 H10 -2.6939 -4.3221 -1.6312 H 1 noname 0.0682 34 H11 0.4361 -2.2472 -3.0114 H 1 noname 0.0591 35 H12 -1.0880 -3.3544 -3.1364 H 1 noname 0.0591 36 H13 2.7078 1.1619 1.9352 H 1 noname 0.0657 37 H14 4.4970 0.1561 0.2962 H 1 noname 0.0591 38 H15 3.1399 -1.0051 0.9078 H 1 noname 0.0591 39 H16 0.4593 1.6252 3.0988 H 1 noname 0.2106 40 H17 -4.4618 -3.8159 0.0079 H 1 noname 0.2108 41 H18 -4.5501 -2.3579 -2.9533 H 1 noname 0.0949 42 H19 -0.6935 -2.9790 -5.1520 H 1 noname 0.2101 43 H20 3.4443 3.1522 1.7091 H 1 noname 0.2106 44 H21 3.6939 -2.0977 -0.7370 H 1 noname 0.2101 45 H22 -3.2677 -4.4189 -3.6518 H 1 noname 0.2134 @BOND 1 2 1 1 2 3 1 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 10 17 1 17 10 15 1 18 12 18 1 19 12 19 1 20 13 19 1 21 14 20 1 22 15 21 1 23 16 22 1 24 19 23 1 25 2 24 1 26 3 25 1 27 5 26 1 28 6 27 1 29 7 28 1 30 8 29 1 31 9 30 1 32 10 31 1 33 11 32 1 34 12 33 1 35 14 34 1 36 14 35 1 37 15 36 1 38 16 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 19 41 1 43 20 42 1 44 21 43 1 45 22 44 1 46 23 45 1 @SUBSTRUCTURE 1 noname 1