@MOLECULE DB01473 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9000 -1.4858 -3.2199 O.2 1 noname -0.2534 2 C1 -0.8984 -0.9556 -2.0879 C.2 1 noname 0.1431 3 O2 -0.4582 -1.6507 -1.0176 O.3 1 noname -0.1986 4 C2 -1.3726 0.4154 -1.9233 C.3 1 noname 0.0309 5 C3 -0.4564 -1.0403 0.2855 C.3 1 noname 0.1079 6 C4 -2.8322 0.5076 -2.3726 C.3 1 noname -0.0560 7 C5 0.4247 0.1922 0.2533 C.2 1 noname -0.0406 8 C6 -1.9908 -0.7657 0.5105 C.3 1 noname 0.0027 9 C7 0.0914 -2.0923 1.3200 C.3 1 noname -0.0058 10 C8 0.3478 1.1884 1.2956 C.2 1 noname -0.0478 11 C9 1.3033 0.4326 -0.8763 C.2 1 noname -0.0478 12 C10 -2.7895 -2.1098 0.6222 C.3 1 noname 0.0036 13 C11 -2.1806 0.0484 1.7920 C.3 1 noname -0.0582 14 C12 -0.7439 -3.4061 1.2900 C.3 1 noname 0.0010 15 C13 1.0222 2.4365 1.1386 C.2 1 noname -0.0580 16 C14 1.9866 1.6717 -1.0429 C.2 1 noname -0.0580 17 N1 -2.1484 -3.0497 1.5935 N.3 1 noname -0.3057 18 C15 1.8060 2.6674 -0.0366 C.2 1 noname -0.0610 19 C16 -2.9498 -4.2684 1.6936 C.3 1 noname -0.0133 20 H1 -1.3446 0.6157 -0.8522 H 1 noname 0.0369 21 H2 -0.7787 1.0221 -2.6069 H 1 noname 0.0369 22 H3 -3.4800 0.5485 -1.4970 H 1 noname 0.0236 23 H4 -2.9722 1.4082 -2.9705 H 1 noname 0.0236 24 H5 -3.0843 -0.3683 -2.9705 H 1 noname 0.0236 25 H6 -2.3823 -0.1886 -0.3272 H 1 noname 0.0346 26 H7 1.0938 -2.3620 0.9877 H 1 noname 0.0313 27 H8 -0.0569 -1.6607 2.3099 H 1 noname 0.0313 28 H9 -0.2219 0.9975 2.2050 H 1 noname 0.0626 29 H10 1.4552 -0.3444 -1.6255 H 1 noname 0.0626 30 H11 -3.7639 -1.8709 1.0483 H 1 noname 0.0434 31 H12 -2.7249 -2.6042 -0.3470 H 1 noname 0.0434 32 H13 -2.3059 -0.6284 2.6372 H 1 noname 0.0235 33 H14 -1.3053 0.6768 1.9563 H 1 noname 0.0235 34 H15 -3.0660 0.6768 1.6954 H 1 noname 0.0235 35 H16 -0.7377 -3.7860 0.2683 H 1 noname 0.0431 36 H17 -0.4044 -4.0400 2.1092 H 1 noname 0.0431 37 H18 0.9396 3.2046 1.9074 H 1 noname 0.0622 38 H19 2.6241 1.8514 -1.9086 H 1 noname 0.0622 39 H20 2.2834 3.6381 -0.1701 H 1 noname 0.0622 40 H21 -3.1103 -4.5124 2.7437 H 1 noname 0.0394 41 H22 -3.9119 -4.1117 1.2059 H 1 noname 0.0394 42 H23 -2.4246 -5.0896 1.2059 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 5 7 1 7 5 8 1 8 5 9 1 9 7 10 2 10 7 11 1 11 8 12 1 12 8 13 1 13 9 14 1 14 10 15 1 15 11 16 2 16 12 17 1 17 14 17 1 18 15 18 2 19 16 18 1 20 17 19 1 21 4 20 1 22 4 21 1 23 6 22 1 24 6 23 1 25 6 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 11 29 1 31 12 30 1 32 12 31 1 33 13 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 19 42 1 @SUBSTRUCTURE 1 noname 1