@MOLECULE DB02404 52 51 1 SMALL USER_CHARGES @ATOM 1 S1 11.5600 -6.9014 0.0000 S.3 1 noname -0.1769 2 C1 9.7600 -6.9014 0.0000 C.3 1 noname 0.0138 3 C2 9.2500 -5.4589 0.0000 C.3 1 noname 0.0556 4 O1 7.8300 -5.4589 0.0000 O.3 1 noname -0.3780 5 C3 7.3567 -4.1201 0.0000 C.3 1 noname 0.0701 6 C4 5.8267 -4.1201 0.0000 C.3 1 noname 0.0702 7 O2 5.3533 -2.7813 0.0000 O.3 1 noname -0.3765 8 C5 3.9333 -2.7813 0.0000 C.3 1 noname 0.0702 9 C6 3.4233 -1.3388 0.0000 C.3 1 noname 0.0702 10 O3 2.0033 -1.3388 0.0000 O.3 1 noname -0.3765 11 C7 1.5300 0.0000 0.0000 C.3 1 noname 0.0702 12 C8 0.0000 0.0000 0.0000 C.3 1 noname 0.0702 13 O4 -0.4733 1.3388 0.0000 O.3 1 noname -0.3765 14 C9 -1.8933 1.3388 0.0000 C.3 1 noname 0.0702 15 C10 -2.4033 2.7813 0.0000 C.3 1 noname 0.0702 16 O5 -3.8233 2.7813 0.0000 O.3 1 noname -0.3765 17 C11 -4.2967 4.1201 0.0000 C.3 1 noname 0.0702 18 C12 -5.8267 4.1201 0.0000 C.3 1 noname 0.0702 19 O6 -6.3000 5.4589 0.0000 O.3 1 noname -0.3765 20 C13 -7.7200 5.4589 0.0000 C.3 1 noname 0.0699 21 C14 -8.2300 6.9014 0.0000 C.3 1 noname 0.0666 22 O7 -9.6500 6.9014 0.0000 O.3 1 noname -0.3938 23 H1 12.0000 -6.9014 1.2445 H 1 noname 0.1022 24 H2 9.3967 -7.3076 -0.9440 H 1 noname 0.0401 25 H3 9.3967 -7.3076 0.9440 H 1 noname 0.0401 26 H4 9.5408 -4.9979 0.9440 H 1 noname 0.0574 27 H5 9.5408 -4.9979 -0.9440 H 1 noname 0.0574 28 H6 7.6943 -3.6923 0.9440 H 1 noname 0.0590 29 H7 7.6943 -3.6923 -0.9440 H 1 noname 0.0590 30 H8 5.4890 -4.5479 -0.9440 H 1 noname 0.0590 31 H9 5.4890 -4.5479 0.9440 H 1 noname 0.0590 32 H10 3.6425 -3.2422 -0.9440 H 1 noname 0.0590 33 H11 3.6425 -3.2422 0.9440 H 1 noname 0.0590 34 H12 3.7141 -0.8778 0.9440 H 1 noname 0.0590 35 H13 3.7141 -0.8778 -0.9440 H 1 noname 0.0590 36 H14 1.8677 0.4278 0.9440 H 1 noname 0.0590 37 H15 1.8677 0.4278 -0.9440 H 1 noname 0.0590 38 H16 -0.3377 -0.4278 -0.9440 H 1 noname 0.0590 39 H17 -0.3377 -0.4278 0.9440 H 1 noname 0.0590 40 H18 -2.1841 0.8778 -0.9440 H 1 noname 0.0590 41 H19 -2.1841 0.8778 0.9440 H 1 noname 0.0590 42 H20 -2.1125 3.2422 0.9440 H 1 noname 0.0590 43 H21 -2.1125 3.2422 -0.9440 H 1 noname 0.0590 44 H22 -3.9590 4.5479 0.9440 H 1 noname 0.0590 45 H23 -3.9590 4.5479 -0.9440 H 1 noname 0.0590 46 H24 -6.1643 3.6923 -0.9440 H 1 noname 0.0590 47 H25 -6.1643 3.6923 0.9440 H 1 noname 0.0590 48 H26 -8.0108 4.9979 -0.9440 H 1 noname 0.0590 49 H27 -8.0108 4.9979 0.9440 H 1 noname 0.0590 50 H28 -7.9392 7.3623 0.9440 H 1 noname 0.0587 51 H29 -7.9392 7.3623 -0.9440 H 1 noname 0.0587 52 H30 -9.9700 6.9014 0.9051 H 1 noname 0.2101 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 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 21 22 1 22 1 23 1 23 2 24 1 24 2 25 1 25 3 26 1 26 3 27 1 27 5 28 1 28 5 29 1 29 6 30 1 30 6 31 1 31 8 32 1 32 8 33 1 33 9 34 1 34 9 35 1 35 11 36 1 36 11 37 1 37 12 38 1 38 12 39 1 39 14 40 1 40 14 41 1 41 15 42 1 42 15 43 1 43 17 44 1 44 17 45 1 45 18 46 1 46 18 47 1 47 20 48 1 48 20 49 1 49 21 50 1 50 21 51 1 51 22 52 1 @SUBSTRUCTURE 1 noname 1