@MOLECULE DB04232 54 56 1 SMALL USER_CHARGES @ATOM 1 S1 -0.9146 -1.4586 -0.0580 S 1 noname -0.1149 2 O1 -0.1341 -2.6565 0.6582 O.2 1 noname -0.1970 3 O2 -2.2406 -1.0967 0.7775 O.2 1 noname -0.1970 4 N1 -1.3850 -1.9723 -1.6942 N.3 1 noname 0.0175 5 C1 0.1158 -0.0435 -0.2914 C.2 1 noname 0.0067 6 C2 -2.0533 -3.3234 -1.6962 C.3 1 noname 0.1165 7 C3 -2.1088 -0.8291 -2.3595 C.3 1 noname 0.0308 8 C4 -0.4831 1.2683 -0.3533 C.2 1 noname 0.0237 9 C5 1.5149 -0.2490 -0.4836 C.2 1 noname 0.0237 10 C6 -1.0674 -4.3536 -2.0096 C.2 1 noname 0.0927 11 C7 -3.2750 -3.4692 -2.6462 C.3 1 noname 0.0337 12 C8 -3.6551 -0.9197 -2.2799 C.3 1 noname 0.0224 13 C9 0.3560 2.3983 -0.5970 C.2 1 noname -0.0055 14 C10 2.3579 0.8912 -0.7155 C.2 1 noname -0.0055 15 O3 -0.8387 -5.2697 -1.1905 O.2 1 noname -0.2755 16 N2 -0.4077 -4.3171 -3.1754 N.3 1 noname 0.0173 17 N3 -4.1578 -2.2608 -2.6935 N.3 1 noname -0.0258 18 C11 1.7629 2.1879 -0.7649 C.2 1 noname 0.0291 19 O4 0.4701 -5.2344 -3.4545 O.3 1 noname -0.3184 20 C12 -5.4233 -2.3871 -3.1156 C.2 1 noname 0.0531 21 O5 2.5576 3.2581 -0.9783 O.3 1 noname -0.2737 22 O6 -5.9896 -1.4311 -3.6882 O.2 1 noname -0.2514 23 O7 -6.0867 -3.5469 -2.9224 O.3 1 noname -0.1966 24 C13 3.0136 3.7650 0.2674 C.3 1 noname 0.0423 25 C14 -7.4277 -3.6809 -3.3696 C.3 1 noname 0.0828 26 C15 -7.9178 -5.0173 -3.0451 C.2 1 noname -0.0434 27 C16 -8.3406 -5.8679 -4.0599 C.2 1 noname -0.0497 28 C17 -7.9616 -5.4391 -1.7214 C.2 1 noname -0.0497 29 C18 -8.8072 -7.1403 -3.7510 C.2 1 noname -0.0585 30 C19 -8.4282 -6.7115 -1.4125 C.2 1 noname -0.0585 31 C20 -8.8510 -7.5621 -2.4273 C.2 1 noname -0.0611 32 H1 -2.4039 -3.4653 -0.6739 H 1 noname 0.0593 33 H2 -1.8250 0.0573 -1.7921 H 1 noname 0.0459 34 H3 -1.8523 -0.9051 -3.4161 H 1 noname 0.0459 35 H4 -1.5561 1.4039 -0.2177 H 1 noname 0.0640 36 H5 1.9311 -1.2560 -0.4541 H 1 noname 0.0640 37 H6 -2.8732 -3.5664 -3.6548 H 1 noname 0.0458 38 H7 -3.8989 -4.2598 -2.2295 H 1 noname 0.0458 39 H8 -3.9258 -0.8184 -1.2289 H 1 noname 0.0450 40 H9 -4.0528 -0.2199 -3.0149 H 1 noname 0.0450 41 H10 -0.0686 3.4007 -0.6536 H 1 noname 0.0650 42 H11 3.4329 0.7743 -0.8518 H 1 noname 0.0650 43 H12 -0.5746 -3.5875 -3.8536 H 1 noname 0.1641 44 H13 0.8206 -5.6006 -2.6392 H 1 noname 0.2380 45 H14 3.2563 2.9348 0.9306 H 1 noname 0.0535 46 H15 3.9029 4.3747 0.1079 H 1 noname 0.0535 47 H16 2.2314 4.3747 0.7197 H 1 noname 0.0535 48 H17 -8.0162 -2.9708 -2.7887 H 1 noname 0.0625 49 H18 -7.3969 -3.6028 -4.4564 H 1 noname 0.0625 50 H19 -8.3063 -5.5372 -5.0980 H 1 noname 0.0626 51 H20 -7.6301 -4.7721 -0.9256 H 1 noname 0.0626 52 H21 -9.1387 -7.8073 -4.5468 H 1 noname 0.0622 53 H22 -8.4625 -7.0422 -0.3744 H 1 noname 0.0622 54 H23 -9.2169 -8.5598 -2.1850 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 2 15 10 16 1 16 11 17 1 17 12 17 1 18 13 18 2 19 14 18 1 20 16 19 1 21 17 20 1 22 18 21 1 23 20 22 2 24 20 23 1 25 21 24 1 26 23 25 1 27 25 26 1 28 26 27 2 29 26 28 1 30 27 29 1 31 28 30 2 32 29 31 2 33 30 31 1 34 6 32 1 35 7 33 1 36 7 34 1 37 8 35 1 38 9 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 13 41 1 44 14 42 1 45 16 43 1 46 19 44 1 47 24 45 1 48 24 46 1 49 24 47 1 50 25 48 1 51 25 49 1 52 27 50 1 53 28 51 1 54 29 52 1 55 30 53 1 56 31 54 1 @SUBSTRUCTURE 1 noname 1