@MOLECULE DB06787 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3776 -2.0291 0.0241 O.3 1 noname -0.3834 2 C1 -0.7948 -0.8950 -0.7708 C.3 1 noname 0.1052 3 C2 0.3859 0.0351 -1.0372 C.2 1 noname -0.0405 4 C3 -1.9215 -0.3053 0.1628 C.3 1 noname -0.0069 5 C4 -1.3708 -1.4160 -2.1439 C.3 1 noname 0.0322 6 C5 1.5991 -0.1299 -0.2592 C.2 1 noname -0.0477 7 C6 0.3270 1.1044 -2.0099 C.2 1 noname -0.0477 8 C7 -1.2887 0.2772 1.4961 C.3 1 noname -0.0473 9 C8 -3.1140 -1.3240 0.4242 C.3 1 noname -0.0473 10 N1 -0.3993 -2.0924 -3.0209 N.3 1 noname -0.2877 11 C9 2.6980 0.7562 -0.4065 C.2 1 noname -0.0580 12 C10 1.4304 1.9940 -2.1949 C.2 1 noname -0.0580 13 C11 -2.0029 -0.0255 2.8436 C.3 1 noname -0.0529 14 C12 -2.9170 -2.2527 1.6610 C.3 1 noname -0.0529 15 C13 -0.9045 -2.2015 -4.4396 C.3 1 noname 0.0471 16 C14 0.1465 -3.2987 -2.3025 C.3 1 noname 0.0471 17 C15 2.5842 1.8050 -1.3745 C.2 1 noname -0.0610 18 C16 -2.5912 -1.4673 2.9702 C.3 1 noname -0.0533 19 C17 -0.4584 -3.5575 -5.0827 C.3 1 noname 0.0028 20 C18 -0.6689 -4.5482 -2.6779 C.3 1 noname 0.0028 21 N2 -0.5362 -4.7573 -4.1582 N.4 1 noname 0.0102 22 C19 -1.5897 -5.6602 -4.6191 C.3 1 noname -0.0212 23 C20 0.7259 -5.4612 -4.3795 C.3 1 noname -0.0212 24 H1 -0.4571 -1.8131 0.9561 H 1 noname 0.2114 25 H2 -2.3808 0.5256 -0.3727 H 1 noname 0.0336 26 H3 -2.0995 -2.1911 -1.9067 H 1 noname 0.0464 27 H4 -1.6753 -0.5372 -2.7122 H 1 noname 0.0464 28 H5 1.6877 -0.9454 0.4586 H 1 noname 0.0626 29 H6 -0.5681 1.2428 -2.6164 H 1 noname 0.0626 30 H7 -0.3169 -0.2078 1.5888 H 1 noname 0.0270 31 H8 -1.3495 1.3606 1.3937 H 1 noname 0.0270 32 H9 -3.9857 -0.7133 0.6597 H 1 noname 0.0270 33 H10 -3.1333 -1.9924 -0.4366 H 1 noname 0.0270 34 H11 3.5952 0.6358 0.2007 H 1 noname 0.0622 35 H12 1.3933 2.7909 -2.9377 H 1 noname 0.0622 36 H13 -1.2272 0.0440 3.6062 H 1 noname 0.0267 37 H14 -2.8606 0.6464 2.8758 H 1 noname 0.0267 38 H15 -3.8799 -2.7345 1.8309 H 1 noname 0.0267 39 H16 -2.0358 -2.8568 1.4453 H 1 noname 0.0267 40 H17 -1.9920 -2.2219 -4.3680 H 1 noname 0.0498 41 H18 -0.4097 -1.4044 -4.9944 H 1 noname 0.0498 42 H19 1.1566 -3.4503 -2.6831 H 1 noname 0.0498 43 H20 -0.0142 -3.1201 -1.2393 H 1 noname 0.0498 44 H21 3.4192 2.4955 -1.4930 H 1 noname 0.0622 45 H22 -1.8067 -2.0477 3.4557 H 1 noname 0.0266 46 H23 -3.5545 -1.3340 3.4625 H 1 noname 0.0266 47 H24 -1.1736 -3.7676 -5.8780 H 1 noname 0.0954 48 H25 0.6008 -3.4501 -5.3166 H 1 noname 0.0954 49 H26 -0.1969 -5.4049 -2.1969 H 1 noname 0.0954 50 H27 -1.7184 -4.3252 -2.4858 H 1 noname 0.0954 51 H28 -2.0975 -6.0954 -3.7584 H 1 noname 0.0902 52 H29 -2.3076 -5.1034 -5.2213 H 1 noname 0.0902 53 H30 -1.1493 -6.4549 -5.2213 H 1 noname 0.0902 54 H31 1.1754 -5.7120 -3.4187 H 1 noname 0.0902 55 H32 0.5381 -6.3756 -4.9424 H 1 noname 0.0902 56 H33 1.4051 -4.8210 -4.9424 H 1 noname 0.0902 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 6 11 1 11 7 12 2 12 8 13 1 13 9 14 1 14 10 15 1 15 10 16 1 16 11 17 2 17 12 17 1 18 13 18 1 19 14 18 1 20 15 19 1 21 16 20 1 22 19 21 1 23 20 21 1 24 21 22 1 25 21 23 1 26 1 24 1 27 4 25 1 28 5 26 1 29 5 27 1 30 6 28 1 31 7 29 1 32 8 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 11 34 1 37 12 35 1 38 13 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 15 41 1 44 16 42 1 45 16 43 1 46 17 44 1 47 18 45 1 48 18 46 1 49 19 47 1 50 19 48 1 51 20 49 1 52 20 50 1 53 22 51 1 54 22 52 1 55 22 53 1 56 23 54 1 57 23 55 1 58 23 56 1 @SUBSTRUCTURE 1 noname 1