@MOLECULE 57524408 54 56 1 SMALL USER_CHARGES @ATOM 1 S1 4.9860 1.1128 -3.4100 S 1 noname 0.0438 2 O1 6.2439 1.8252 -2.6931 O.2 1 noname -0.1925 3 O2 5.3469 -0.4521 -3.5258 O.2 1 noname -0.1925 4 O3 0.1359 3.2683 -1.9031 O.2 1 noname -0.2841 5 O4 0.9745 -1.1648 -1.1909 O.2 1 noname -0.2856 6 O5 1.3487 2.2520 -7.4857 O.3 1 noname -0.2652 7 O6 1.3617 4.9795 -6.7943 O.3 1 noname -0.2759 8 O7 -1.8829 6.1503 0.7519 O.2 1 noname -0.2667 9 O8 -3.0781 4.4452 3.1150 O.3 1 noname -0.3870 10 N1 1.0925 1.0931 -1.7790 N.3 1 noname 0.0878 11 N2 -0.9335 4.1127 0.6223 N.3 1 noname -0.1248 12 C1 2.1221 1.0509 -2.8055 C.3 1 noname 0.0668 13 C2 3.5452 1.2339 -2.2168 C.3 1 noname 0.0776 14 C3 1.9457 2.0769 -3.8672 C.2 1 noname -0.0495 15 C4 0.3562 2.1687 -1.3535 C.2 1 noname 0.0717 16 C5 0.6731 0.0307 -1.0124 C.2 1 noname 0.0660 17 C6 -0.2289 1.8987 -0.1465 C.2 1 noname 0.0508 18 C7 -0.1266 0.5129 0.0249 C.2 1 noname 0.0355 19 C8 1.6555 1.6759 -5.1820 C.2 1 noname -0.0130 20 C9 -0.8115 2.7502 0.8214 C.2 1 noname 0.0327 21 C10 2.1143 3.4526 -3.5793 C.2 1 noname -0.0541 22 C11 4.8334 1.8276 -5.1372 C.3 1 noname 0.0460 23 C12 -0.7304 -0.1328 1.1026 C.2 1 noname -0.0055 24 C13 1.4909 2.6495 -6.1852 C.2 1 noname 0.0262 25 C14 -1.2360 2.1205 2.0039 C.2 1 noname -0.0068 26 C15 1.8010 4.4216 -4.5348 C.2 1 noname -0.0212 27 C16 -1.3251 0.7063 2.0685 C.2 1 noname -0.0236 28 C17 1.5238 4.0246 -5.8538 C.2 1 noname 0.0244 29 C18 -1.9613 4.9383 1.0307 C.2 1 noname 0.1430 30 C19 -0.0341 2.0284 -7.8275 C.3 1 noname 0.0507 31 C20 -3.2190 4.5637 1.7095 C.3 1 noname 0.1170 32 C21 -0.1333 1.5871 -9.2891 C.3 1 noname -0.0410 33 H1 2.1082 0.0350 -3.1997 H 1 noname 0.0541 34 H2 3.5971 2.1808 -1.6794 H 1 noname 0.0483 35 H3 3.6749 0.4576 -1.4627 H 1 noname 0.0483 36 H4 1.6330 0.6786 -5.4271 H 1 noname 0.0654 37 H5 2.4003 3.7642 -2.6479 H 1 noname 0.0627 38 H6 3.7796 1.9341 -5.3946 H 1 noname 0.0426 39 H7 5.3160 1.1597 -5.8508 H 1 noname 0.0426 40 H8 5.3160 2.8044 -5.1701 H 1 noname 0.0426 41 H9 -0.7109 -1.1729 1.2060 H 1 noname 0.0630 42 H10 -1.4791 2.6794 2.8117 H 1 noname 0.0639 43 H11 1.8035 5.4133 -4.2654 H 1 noname 0.0651 44 H12 -1.8115 0.2731 2.8541 H 1 noname 0.0623 45 H13 -0.2418 4.5598 0.0918 H 1 noname 0.1372 46 H14 -0.5967 2.9515 -7.6876 H 1 noname 0.0569 47 H15 -0.4461 1.2508 -7.1844 H 1 noname 0.0569 48 H16 1.4155 5.8636 -6.3749 H 1 noname 0.2183 49 H17 -3.9883 5.3017 1.4824 H 1 noname 0.0661 50 H18 -3.5036 3.5664 1.3740 H 1 noname 0.0661 51 H19 -1.1787 1.4181 -9.5474 H 1 noname 0.0254 52 H20 0.2787 2.3648 -9.9322 H 1 noname 0.0254 53 H21 0.4294 0.6641 -9.4289 H 1 noname 0.0254 54 H22 -3.9398 4.1961 3.5098 H 1 noname 0.2107 @BOND 1 1 2 2 2 1 3 2 3 1 13 1 4 1 22 1 5 4 15 2 6 5 16 2 7 6 24 1 8 6 30 1 9 7 28 1 10 7 48 1 11 8 29 2 12 9 31 1 13 9 54 1 14 10 12 1 15 10 15 1 16 10 16 1 17 11 20 1 18 11 29 1 19 11 45 1 20 12 13 1 21 12 14 1 22 12 33 1 23 13 34 1 24 13 35 1 25 14 19 2 26 14 21 1 27 15 17 1 28 16 18 1 29 17 18 2 30 17 20 1 31 18 23 1 32 19 24 1 33 19 36 1 34 20 25 2 35 21 26 2 36 21 37 1 37 22 38 1 38 22 39 1 39 22 40 1 40 23 27 2 41 23 41 1 42 24 28 2 43 25 27 1 44 25 42 1 45 26 28 1 46 26 43 1 47 27 44 1 48 29 31 1 49 30 32 1 50 30 46 1 51 30 47 1 52 31 49 1 53 31 50 1 54 32 51 1 55 32 52 1 56 32 53 1 @SUBSTRUCTURE 1 noname 1