@MOLECULE DB03152 48 48 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1124 0.5031 0.0998 O.3 1 noname -0.3415 2 C1 1.2303 0.1809 -0.3871 C.3 1 noname 0.1840 3 C2 -0.5163 1.8952 0.3071 C.3 1 noname 0.1124 4 O2 1.6497 -1.0580 0.1658 O.3 1 noname -0.3656 5 C3 2.3281 1.2569 -0.1415 C.3 1 noname 0.1366 6 C4 0.2856 2.9706 -0.4834 C.3 1 noname 0.1112 7 C5 -0.4721 2.2220 1.8011 C.3 1 noname 0.0722 8 O3 3.4613 0.9695 -0.9476 O.3 1 noname -0.3700 9 C6 1.8224 2.7006 -0.4507 C.3 1 noname 0.1137 10 O4 -0.1615 2.9989 -1.8309 O.3 1 noname -0.3874 11 O5 -1.3603 1.3624 2.5001 O.3 1 noname -0.3934 12 C7 4.4627 1.9510 -0.7236 C.3 1 noname 0.0474 13 O6 2.4459 3.6201 0.4338 O.3 1 noname -0.3873 14 C8 5.6836 1.6413 -1.5921 C.3 1 noname -0.0296 15 C9 6.7626 2.6989 -1.3508 C.3 1 noname -0.0511 16 C10 7.9836 2.3892 -2.2193 C.3 1 noname -0.0532 17 C11 9.0626 3.4468 -1.9779 C.3 1 noname -0.0533 18 C12 10.2835 3.1371 -2.8464 C.3 1 noname -0.0535 19 C13 11.3625 4.1947 -2.6051 C.3 1 noname -0.0561 20 C14 12.5835 3.8850 -3.4736 C.3 1 noname -0.0654 21 H1 1.0847 0.0480 -1.4591 H 1 noname 0.0949 22 H2 -1.5293 1.8869 -0.0952 H 1 noname 0.0657 23 H3 1.6312 -1.0033 1.1241 H 1 noname 0.2134 24 H4 2.6836 1.1962 0.8871 H 1 noname 0.0685 25 H5 0.0688 3.9631 -0.0883 H 1 noname 0.0657 26 H6 0.5230 1.9753 2.1714 H 1 noname 0.0591 27 H7 -0.8713 3.2268 1.9389 H 1 noname 0.0591 28 H8 2.1761 2.9213 -1.4579 H 1 noname 0.0658 29 H9 -0.2679 2.1004 -2.1516 H 1 noname 0.2106 30 H10 -1.2403 1.4785 3.4455 H 1 noname 0.2101 31 H11 4.0317 2.8904 -1.0697 H 1 noname 0.0566 32 H12 4.7534 1.8368 0.3207 H 1 noname 0.0566 33 H13 2.2700 3.3607 1.3411 H 1 noname 0.2106 34 H14 6.0883 0.6927 -1.2393 H 1 noname 0.0290 35 H15 5.3666 1.7464 -2.6297 H 1 noname 0.0290 36 H16 6.3580 3.6475 -1.7036 H 1 noname 0.0267 37 H17 7.0797 2.5938 -0.3132 H 1 noname 0.0267 38 H18 8.3883 1.4406 -1.8664 H 1 noname 0.0266 39 H19 7.6665 2.4943 -3.2568 H 1 noname 0.0266 40 H20 8.6579 4.3954 -2.3307 H 1 noname 0.0266 41 H21 9.3797 3.3417 -0.9404 H 1 noname 0.0266 42 H22 10.6882 2.1885 -2.4936 H 1 noname 0.0266 43 H23 9.9664 3.2422 -3.8840 H 1 noname 0.0266 44 H24 10.9579 5.1433 -2.9579 H 1 noname 0.0264 45 H25 11.6796 4.0896 -1.5675 H 1 noname 0.0264 46 H26 13.4389 3.6680 -2.8338 H 1 noname 0.0230 47 H27 12.3719 3.0205 -4.1028 H 1 noname 0.0230 48 H28 12.8095 4.7458 -4.1028 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 9 1 11 7 11 1 12 8 12 1 13 9 13 1 14 12 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 2 21 1 22 3 22 1 23 4 23 1 24 5 24 1 25 6 25 1 26 7 26 1 27 7 27 1 28 9 28 1 29 10 29 1 30 11 30 1 31 12 31 1 32 12 32 1 33 13 33 1 34 14 34 1 35 14 35 1 36 15 36 1 37 15 37 1 38 16 38 1 39 16 39 1 40 17 40 1 41 17 41 1 42 18 42 1 43 18 43 1 44 19 44 1 45 19 45 1 46 20 46 1 47 20 47 1 48 20 48 1 @SUBSTRUCTURE 1 noname 1