@MOLECULE DB04233 55 54 1 SMALL USER_CHARGES @ATOM 1 O1 3.8967 -2.6776 0.0000 O.3 1 noname -0.3765 2 C1 3.4233 -1.3388 0.0000 C.3 1 noname 0.0702 3 C2 5.3167 -2.6776 0.0000 C.3 1 noname 0.0702 4 C3 1.8933 -1.3388 0.0000 C.3 1 noname 0.0702 5 C4 5.8267 -4.1201 0.0000 C.3 1 noname 0.0702 6 O2 1.4200 0.0000 0.0000 O.3 1 noname -0.3765 7 O3 7.2467 -4.1201 0.0000 O.3 1 noname -0.3765 8 C5 0.0000 0.0000 0.0000 C.3 1 noname 0.0702 9 C6 7.7200 -5.4589 0.0000 C.3 1 noname 0.0699 10 C7 -0.5100 1.4425 0.0000 C.3 1 noname 0.0701 11 C8 9.2500 -5.4589 0.0000 C.3 1 noname 0.0666 12 O4 -1.9300 1.4425 0.0000 O.3 1 noname -0.3789 13 O5 9.7233 -6.7977 0.0000 O.3 1 noname -0.3938 14 C9 -2.4033 2.7813 0.0000 C.3 1 noname 0.0468 15 C10 -3.9333 2.7813 0.0000 C.3 1 noname -0.0296 16 C11 -4.4433 4.2238 0.0000 C.3 1 noname -0.0511 17 C12 -5.9733 4.2238 0.0000 C.3 1 noname -0.0532 18 C13 -6.4833 5.6663 0.0000 C.3 1 noname -0.0533 19 C14 -8.0133 5.6663 0.0000 C.3 1 noname -0.0535 20 C15 -8.5233 7.1088 0.0000 C.3 1 noname -0.0561 21 C16 -10.0533 7.1088 0.0000 C.3 1 noname -0.0654 22 H1 3.7610 -0.9110 0.9440 H 1 noname 0.0590 23 H2 3.7610 -0.9110 -0.9440 H 1 noname 0.0590 24 H3 5.6075 -2.2166 -0.9440 H 1 noname 0.0590 25 H4 5.6075 -2.2166 0.9440 H 1 noname 0.0590 26 H5 1.5557 -1.7666 -0.9440 H 1 noname 0.0590 27 H6 1.5557 -1.7666 0.9440 H 1 noname 0.0590 28 H7 5.5359 -4.5810 0.9440 H 1 noname 0.0590 29 H8 5.5359 -4.5810 -0.9440 H 1 noname 0.0590 30 H9 -0.2908 -0.4609 -0.9440 H 1 noname 0.0590 31 H10 -0.2908 -0.4609 0.9440 H 1 noname 0.0590 32 H11 7.3823 -5.8867 0.9440 H 1 noname 0.0590 33 H12 7.3823 -5.8867 -0.9440 H 1 noname 0.0590 34 H13 -0.2192 1.9034 0.9440 H 1 noname 0.0590 35 H14 -0.2192 1.9034 -0.9440 H 1 noname 0.0590 36 H15 9.5877 -5.0311 -0.9440 H 1 noname 0.0587 37 H16 9.5877 -5.0311 0.9440 H 1 noname 0.0587 38 H17 9.8300 -7.0994 0.9051 H 1 noname 0.2101 39 H18 -2.0657 3.2091 0.9440 H 1 noname 0.0566 40 H19 -2.0657 3.2091 -0.9440 H 1 noname 0.0566 41 H20 -4.2480 2.3363 -0.9440 H 1 noname 0.0290 42 H21 -4.2480 2.3363 0.9440 H 1 noname 0.0290 43 H22 -4.1287 4.6688 0.9440 H 1 noname 0.0267 44 H23 -4.1287 4.6688 -0.9440 H 1 noname 0.0267 45 H24 -6.2880 3.7788 -0.9440 H 1 noname 0.0266 46 H25 -6.2880 3.7788 0.9440 H 1 noname 0.0266 47 H26 -6.1687 6.1113 0.9440 H 1 noname 0.0266 48 H27 -6.1687 6.1113 -0.9440 H 1 noname 0.0266 49 H28 -8.3280 5.2213 -0.9440 H 1 noname 0.0266 50 H29 -8.3280 5.2213 0.9440 H 1 noname 0.0266 51 H30 -8.2087 7.5538 0.9440 H 1 noname 0.0264 52 H31 -8.2087 7.5538 -0.9440 H 1 noname 0.0264 53 H32 -10.4167 7.1088 1.0277 H 1 noname 0.0230 54 H33 -10.4167 7.9988 -0.5138 H 1 noname 0.0230 55 H34 -10.4167 6.2188 -0.5138 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 13 1 13 12 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 2 22 1 22 2 23 1 23 3 24 1 24 3 25 1 25 4 26 1 26 4 27 1 27 5 28 1 28 5 29 1 29 8 30 1 30 8 31 1 31 9 32 1 32 9 33 1 33 10 34 1 34 10 35 1 35 11 36 1 36 11 37 1 37 13 38 1 38 14 39 1 39 14 40 1 40 15 41 1 41 15 42 1 42 16 43 1 43 16 44 1 44 17 45 1 45 17 46 1 46 18 47 1 47 18 48 1 48 19 49 1 49 19 50 1 50 20 51 1 51 20 52 1 52 21 53 1 53 21 54 1 54 21 55 1 @SUBSTRUCTURE 1 noname 1