@MOLECULE 91810683 56 57 1 SMALL USER_CHARGES @ATOM 1 S1 0.7920 -1.2670 -0.3570 S 1 noname 0.0437 2 O1 2.3200 -1.6665 -0.0788 O.2 1 noname -0.1925 3 O2 0.5364 0.2913 -0.0819 O.2 1 noname -0.1925 4 O3 -5.9826 -2.6503 2.9098 O.3 1 noname -0.2652 5 O4 -3.4709 -0.9414 -1.0687 O.2 1 noname -0.2938 6 O5 -5.0375 -4.9783 4.1350 O.3 1 noname -0.2759 7 O6 -5.2848 0.2627 -4.0194 O.3 1 noname -0.2169 8 O7 -5.7627 -0.8289 -2.1654 O.2 1 noname -0.2564 9 O8 -6.9249 -2.0088 -7.3788 O.2 1 noname -0.2772 10 N1 -2.0839 -2.6046 -0.6805 N.3 1 noname -0.0704 11 N2 -5.3141 -1.9344 -5.8507 N.3 1 noname -0.1304 12 C1 -1.7199 -2.1119 0.5901 C.3 1 noname 0.0558 13 C2 -0.1994 -2.2427 0.8348 C.3 1 noname 0.0768 14 C3 -2.5958 -2.8614 1.5169 C.2 1 noname -0.0498 15 C4 -3.8993 -2.3814 1.7869 C.2 1 noname -0.0132 16 C5 -2.1623 -4.0872 2.0809 C.2 1 noname -0.0542 17 C6 0.3884 -1.6872 -2.1039 C.3 1 noname 0.0460 18 C7 -3.0195 -2.0303 -1.4974 C.2 1 noname 0.0266 19 C8 -4.7183 -3.0970 2.6720 C.2 1 noname 0.0262 20 C9 -3.2787 -2.5197 -2.8086 C.2 1 noname 0.0434 21 C10 -2.9740 -4.7810 2.9741 C.2 1 noname -0.0213 22 C11 -4.2558 -4.2856 3.2776 C.2 1 noname 0.0244 23 C12 -4.2554 -1.9089 -3.6715 C.2 1 noname 0.0537 24 C13 -2.4201 -3.5664 -3.3275 C.2 1 noname -0.0064 25 C14 -4.2921 -2.3362 -5.0270 C.2 1 noname 0.0408 26 C15 -2.5028 -3.9674 -4.6581 C.2 1 noname -0.0179 27 C16 -3.3493 -3.2716 -5.5181 C.2 1 noname -0.0076 28 C17 -6.8993 -3.2450 1.9754 C.3 1 noname 0.0507 29 C18 -5.1539 -0.8542 -3.2589 C.2 1 noname 0.1007 30 C19 -8.3010 -2.7446 2.3252 C.3 1 noname -0.0410 31 C20 -6.0712 -2.6580 -6.7372 C.2 1 noname 0.1279 32 C21 -6.0642 -4.1157 -6.9843 C.3 1 noname 0.0098 33 H1 -1.9404 -1.0318 0.6784 H 1 noname 0.0533 34 H2 -0.0070 -1.9146 1.8571 H 1 noname 0.0483 35 H3 0.1519 -3.2621 0.7041 H 1 noname 0.0483 36 H4 -1.5939 -3.3808 -0.9914 H 1 noname 0.1320 37 H5 -4.2713 -1.5359 1.3226 H 1 noname 0.0654 38 H6 -1.2603 -4.5090 1.8658 H 1 noname 0.0627 39 H7 -0.6592 -1.5609 -2.3280 H 1 noname 0.0426 40 H8 0.6754 -2.7247 -2.3195 H 1 noname 0.0426 41 H9 0.8795 -0.9883 -2.7770 H 1 noname 0.0426 42 H10 -2.6017 -5.6426 3.3910 H 1 noname 0.0651 43 H11 -1.6908 -4.0476 -2.7867 H 1 noname 0.0630 44 H12 -1.9649 -4.7804 -5.0073 H 1 noname 0.0623 45 H13 -3.3368 -3.5055 -6.5157 H 1 noname 0.0639 46 H14 -6.8930 -4.3385 2.0451 H 1 noname 0.0569 47 H15 -6.6664 -2.9526 0.9457 H 1 noname 0.0569 48 H16 -5.6247 -1.0311 -5.7250 H 1 noname 0.1371 49 H17 -4.4735 -5.7376 4.3855 H 1 noname 0.2183 50 H18 -9.0188 -3.1806 1.6318 H 1 noname 0.0254 51 H19 -8.5577 -3.0406 3.3439 H 1 noname 0.0254 52 H20 -8.3368 -1.6570 2.2464 H 1 noname 0.0254 53 H21 -5.7881 1.0386 -3.6780 H 1 noname 0.2216 54 H22 -5.5635 -4.6626 -6.1765 H 1 noname 0.0324 55 H23 -7.0895 -4.4724 -7.0833 H 1 noname 0.0324 56 H24 -5.6037 -4.3068 -7.9535 H 1 noname 0.0324 @BOND 1 1 2 2 2 1 3 2 3 1 13 1 4 1 17 1 5 4 19 1 6 4 28 1 7 5 18 2 8 6 22 1 9 6 49 1 10 7 29 1 11 7 53 1 12 8 29 2 13 9 31 2 14 12 10 1 15 10 18 1 16 10 36 1 17 11 25 1 18 11 31 1 19 11 48 1 20 12 13 1 21 12 14 1 22 12 33 1 23 13 34 1 24 13 35 1 25 14 15 2 26 14 16 1 27 15 19 1 28 15 37 1 29 16 21 2 30 16 38 1 31 17 39 1 32 17 40 1 33 17 41 1 34 18 20 1 35 19 22 2 36 20 23 2 37 20 24 1 38 21 22 1 39 21 42 1 40 23 25 1 41 23 29 1 42 24 26 2 43 24 43 1 44 25 27 2 45 26 27 1 46 26 44 1 47 27 45 1 48 28 30 1 49 28 46 1 50 28 47 1 51 30 50 1 52 30 51 1 53 30 52 1 54 31 32 1 55 32 54 1 56 32 55 1 57 32 56 1 @SUBSTRUCTURE 1 noname 1