@MOLECULE DB02304 54 54 1 SMALL USER_CHARGES @ATOM 1 O1 2.1734 -0.4301 1.5628 O.2 1 noname -0.2985 2 C1 1.5006 -0.0882 0.5663 C.2 1 noname 0.1015 3 C2 0.0821 0.0835 0.4908 C.2 1 noname 0.0366 4 C3 2.0162 0.2380 -0.8397 C.3 1 noname 0.0145 5 C4 -0.3243 0.3538 -0.7470 C.2 1 noname -0.0235 6 C5 -0.7961 -0.0229 1.6143 C.3 1 noname -0.0059 7 C6 0.7501 0.4149 -1.6880 C.3 1 noname -0.0202 8 C7 -1.5987 0.5471 -1.0750 C.2 1 noname -0.0497 9 C8 -0.9420 1.2602 2.2285 C.2 1 noname -0.0854 10 C9 -1.9103 1.3543 -2.0851 C.2 1 noname -0.0560 11 C10 -1.7186 1.4005 3.2991 C.2 1 noname -0.0867 12 C11 -3.2805 1.5621 -2.4377 C.3 1 noname 0.0725 13 C12 -2.4077 0.2683 3.8359 C.3 1 noname -0.0345 14 O2 -3.3556 2.4567 -3.5379 O.3 1 noname -0.3889 15 C13 -3.9164 0.2250 -2.8232 C.3 1 noname -0.0233 16 C14 -3.2247 0.6997 5.0555 C.3 1 noname -0.0405 17 C15 -5.3823 0.4474 -3.2005 C.3 1 noname -0.0505 18 C16 -3.9620 -0.5117 5.6298 C.3 1 noname 0.0337 19 C17 -6.0182 -0.8897 -3.5861 C.3 1 noname -0.0534 20 C18 -4.7416 -0.1001 6.7936 C.2 1 noname 0.1348 21 C19 -7.4842 -0.6673 -3.9634 C.3 1 noname -0.0561 22 O3 -5.4243 -0.9409 7.4177 O.2 1 noname -0.2559 23 O4 -4.7253 1.1886 7.1956 O.3 1 noname -0.2189 24 C20 -8.1201 -2.0044 -4.3490 C.3 1 noname -0.0654 25 H1 2.5230 1.2019 -0.7927 H 1 noname 0.0353 26 H2 2.5463 -0.6389 -1.2113 H 1 noname 0.0353 27 H3 -1.7757 -0.2977 1.2230 H 1 noname 0.0360 28 H4 -0.3000 -0.6654 2.3417 H 1 noname 0.0360 29 H5 0.7435 1.4215 -2.1062 H 1 noname 0.0320 30 H6 0.6415 -0.4487 -2.3441 H 1 noname 0.0320 31 H7 -2.3877 0.0441 -0.5159 H 1 noname 0.0623 32 H8 -0.4449 2.1610 1.8688 H 1 noname 0.0576 33 H9 -1.0759 1.8267 -2.6034 H 1 noname 0.0603 34 H10 -1.7876 2.4037 3.7198 H 1 noname 0.0572 35 H11 -3.7714 2.0466 -1.5936 H 1 noname 0.0645 36 H12 -3.1048 -0.0459 3.0591 H 1 noname 0.0310 37 H13 -1.6291 -0.4136 4.1778 H 1 noname 0.0310 38 H14 -3.4114 1.9554 -4.3547 H 1 noname 0.2108 39 H15 -3.4078 -0.1169 -3.7247 H 1 noname 0.0296 40 H16 -3.9127 -0.3952 -1.9269 H 1 noname 0.0296 41 H17 -2.5115 1.0226 5.8138 H 1 noname 0.0275 42 H18 -3.9872 1.3903 4.6951 H 1 noname 0.0275 43 H19 -5.8908 0.7894 -2.2991 H 1 noname 0.0267 44 H20 -5.3860 1.0677 -4.0968 H 1 noname 0.0267 45 H21 -4.6865 -0.8400 4.8845 H 1 noname 0.0372 46 H22 -3.2108 -1.2077 6.0032 H 1 noname 0.0372 47 H23 -5.5097 -1.2316 -4.4875 H 1 noname 0.0266 48 H24 -6.0146 -1.5099 -2.6898 H 1 noname 0.0266 49 H25 -7.9927 -0.3254 -3.0619 H 1 noname 0.0264 50 H26 -7.4878 -0.0471 -4.8597 H 1 noname 0.0264 51 H27 -4.7248 1.2246 8.1549 H 1 noname 0.2213 52 H28 -8.3823 -2.5558 -3.4460 H 1 noname 0.0230 53 H29 -9.0192 -1.8228 -4.9378 H 1 noname 0.0230 54 H30 -7.4118 -2.5872 -4.9378 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 1 9 6 9 1 10 8 10 2 11 9 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 1 17 15 17 1 18 16 18 1 19 17 19 1 20 18 20 1 21 19 21 1 22 20 22 2 23 20 23 1 24 21 24 1 25 4 25 1 26 4 26 1 27 6 27 1 28 6 28 1 29 7 29 1 30 7 30 1 31 8 31 1 32 9 32 1 33 10 33 1 34 11 34 1 35 12 35 1 36 13 36 1 37 13 37 1 38 14 38 1 39 15 39 1 40 15 40 1 41 16 41 1 42 16 42 1 43 17 43 1 44 17 44 1 45 18 45 1 46 18 46 1 47 19 47 1 48 19 48 1 49 21 49 1 50 21 50 1 51 23 51 1 52 24 52 1 53 24 53 1 54 24 54 1 @SUBSTRUCTURE 1 noname 1