@MOLECULE 76959579 55 57 1 SMALL USER_CHARGES @ATOM 1 S1 2.3458 -0.3251 1.3837 S.3 1 noname -0.1348 2 O1 -1.9160 0.9974 0.2843 O.2 1 noname -0.2823 3 O2 -2.2915 -1.6777 -0.8782 O.3 1 noname -0.2140 4 O3 2.3815 3.1119 0.0345 O.2 1 noname -0.2885 5 O4 -2.1940 -3.1487 0.8244 O.2 1 noname -0.2527 6 O5 6.4984 7.7633 1.1519 O.3 1 noname -0.1260 7 O6 8.3596 9.0191 1.8051 O.3 1 noname -0.1670 8 O7 7.1615 7.8387 3.3030 O.2 1 noname -0.2056 9 N1 -0.0221 -0.5006 0.2556 N.3 1 noname 0.0612 10 N2 0.7032 2.3077 1.1966 N.3 1 noname -0.0635 11 N3 0.9726 4.8988 2.5390 N.3 1 noname -0.3166 12 C1 1.2290 0.1536 0.0206 C.3 1 noname 0.0924 13 C2 0.4211 1.4782 0.0588 C.3 1 noname 0.1141 14 C3 -0.7227 0.6396 0.2236 C.2 1 noname 0.0863 15 C4 -0.3073 -1.7864 0.5229 C.2 1 noname 0.0343 16 C5 2.0120 -2.1273 1.4908 C.3 1 noname 0.0219 17 C6 0.6575 -2.5591 1.1098 C.2 1 noname 0.0007 18 C7 1.7393 3.1931 1.1039 C.2 1 noname 0.0519 19 C8 -1.6450 -2.2396 0.1652 C.2 1 noname 0.1020 20 C9 2.1646 4.1501 2.1578 C.3 1 noname 0.1045 21 C10 0.5549 -3.9565 1.4696 C.2 1 noname -0.0476 22 C11 3.3239 5.0979 1.8719 C.2 1 noname -0.0418 23 C12 -0.2290 -4.7685 0.7660 C.2 1 noname -0.0744 24 C13 3.7158 5.9992 2.9134 C.2 1 noname -0.0360 25 C14 4.0576 5.1624 0.6271 C.2 1 noname -0.0360 26 C15 -0.3304 -6.1498 1.1216 C.3 1 noname -0.0467 27 C16 4.7809 6.9140 2.7079 C.2 1 noname -0.0107 28 C17 5.1035 6.0656 0.4460 C.2 1 noname -0.0107 29 C18 5.4702 6.9385 1.4663 C.2 1 noname 0.0090 30 C19 7.3352 8.1974 2.1183 C.2 1 noname 0.1539 31 C20 9.2398 9.4757 2.8215 C.3 1 noname 0.0560 32 C21 10.3036 10.3857 2.2040 C.3 1 noname -0.0408 33 H1 1.6695 -0.0695 -0.9603 H 1 noname 0.0615 34 H2 0.3748 1.9858 -0.9103 H 1 noname 0.0592 35 H3 0.1621 2.1981 2.0230 H 1 noname 0.1319 36 H4 2.2356 -2.4789 2.4980 H 1 noname 0.0431 37 H5 2.6899 -2.6739 0.8353 H 1 noname 0.0431 38 H6 2.3849 3.5572 3.0404 H 1 noname 0.0611 39 H7 1.0682 -4.3083 2.2395 H 1 noname 0.0622 40 H8 -0.7423 -4.4166 -0.0040 H 1 noname 0.0573 41 H9 0.2643 4.2536 2.8947 H 1 noname 0.1194 42 H10 0.6049 5.3924 1.7231 H 1 noname 0.1194 43 H11 -3.2701 -1.6242 -0.8771 H 1 noname 0.2217 44 H12 3.2506 6.0128 3.8107 H 1 noname 0.0627 45 H13 3.9215 4.6099 -0.2153 H 1 noname 0.0627 46 H14 -1.3660 -6.3873 1.3649 H 1 noname 0.0273 47 H15 -0.0036 -6.7657 0.2837 H 1 noname 0.0273 48 H16 0.3012 -6.3495 1.9873 H 1 noname 0.0273 49 H17 5.0519 7.5554 3.4533 H 1 noname 0.0650 50 H18 5.6047 6.0872 -0.4421 H 1 noname 0.0650 51 H19 8.6743 10.0328 3.5685 H 1 noname 0.0570 52 H20 9.7230 8.6210 3.2947 H 1 noname 0.0570 53 H21 10.9792 10.7362 2.9842 H 1 noname 0.0254 54 H22 9.8203 11.2405 1.7308 H 1 noname 0.0254 55 H23 10.8690 9.8286 1.4570 H 1 noname 0.0254 @BOND 1 1 12 1 2 1 16 1 3 2 14 2 4 3 19 1 5 3 43 1 6 4 18 2 7 5 19 2 8 6 29 1 9 6 30 1 10 7 30 1 11 7 31 1 12 8 30 2 13 9 12 1 14 9 14 1 15 9 15 1 16 13 10 1 17 10 18 1 18 10 35 1 19 20 11 1 20 11 41 1 21 11 42 1 22 12 13 1 23 12 33 1 24 13 14 1 25 13 34 1 26 15 17 2 27 15 19 1 28 16 17 1 29 16 36 1 30 16 37 1 31 17 21 1 32 18 20 1 33 20 22 1 34 20 38 1 35 21 23 2 36 21 39 1 37 22 24 2 38 22 25 1 39 23 26 1 40 23 40 1 41 24 27 1 42 24 44 1 43 25 28 2 44 25 45 1 45 26 46 1 46 26 47 1 47 26 48 1 48 27 29 2 49 27 49 1 50 28 29 1 51 28 50 1 52 31 32 1 53 31 51 1 54 31 52 1 55 32 53 1 56 32 54 1 57 32 55 1 @SUBSTRUCTURE 1 noname 1