@MOLECULE 91864504 56 57 1 SMALL USER_CHARGES @ATOM 1 S1 -2.7228 -0.2691 -0.4622 S 1 noname -0.0594 2 O1 -2.7894 -1.4948 0.5484 O.2 1 noname -0.1918 3 O2 -2.1845 1.0180 0.3004 O.2 1 noname -0.1918 4 O3 -1.1547 -0.9452 -4.4841 O.3 1 noname -0.3940 5 O4 -0.2177 1.5130 -0.9285 O.2 1 noname -0.2892 6 O5 -2.1304 5.2288 -3.0944 O.2 1 noname -0.2916 7 N1 -1.6532 -0.6555 -1.7686 N.3 1 noname 0.0114 8 N2 -1.3402 2.9375 -2.2490 N.3 1 noname -0.0675 9 N3 -1.0044 6.4618 -1.5961 N.3 1 noname -0.0726 10 N4 -0.1972 13.1434 0.7695 N.3 1 noname -0.1374 11 N5 1.6566 11.9743 1.2262 N.2 1 noname -0.2746 12 C1 -1.5443 0.4939 -2.6655 C.3 1 noname 0.1207 13 C2 -4.3682 0.0629 -1.1121 C.3 1 noname 0.0964 14 C3 -0.6427 0.1681 -3.7667 C.3 1 noname 0.0683 15 C4 -0.9926 1.6935 -1.8925 C.2 1 noname 0.0500 16 C5 -4.8517 -1.1099 -1.8349 C.2 1 noname -0.0468 17 C6 -0.8318 4.0431 -1.5366 C.3 1 noname 0.0766 18 C7 -5.5688 -2.0933 -1.1635 C.2 1 noname -0.0519 19 C8 -4.5950 -1.2430 -3.1945 C.2 1 noname -0.0519 20 C9 -1.3551 5.2772 -2.1151 C.2 1 noname 0.0457 21 C10 -1.5099 7.6536 -2.1548 C.3 1 noname 0.0278 22 C11 -0.9834 8.7984 -1.4171 C.2 1 noname -0.0443 23 C12 -6.0291 -3.2098 -1.8516 C.2 1 noname -0.0592 24 C13 -5.0554 -2.3595 -3.8826 C.2 1 noname -0.0592 25 C14 -5.7725 -3.3429 -3.2112 C.2 1 noname -0.0613 26 C15 -1.3440 10.0889 -1.7869 C.2 1 noname -0.0439 27 C16 -0.1217 8.5977 -0.3451 C.2 1 noname -0.0439 28 C17 0.0189 10.9780 -0.0126 C.2 1 noname -0.0251 29 C18 -0.8428 11.1787 -1.0846 C.2 1 noname -0.0343 30 C19 0.3795 9.6875 0.3572 C.2 1 noname -0.0343 31 C20 0.5093 12.0443 0.6745 C.2 1 noname -0.0768 32 H1 -2.5292 0.7394 -3.0628 H 1 noname 0.0600 33 H2 -0.7298 -0.8857 -1.3961 H 1 noname 0.1449 34 H3 -5.0458 0.2869 -0.2883 H 1 noname 0.0528 35 H4 -4.3259 0.9155 -1.7899 H 1 noname 0.0528 36 H5 -0.5615 1.0251 -4.4354 H 1 noname 0.0585 37 H6 0.3422 -0.0774 -3.3695 H 1 noname 0.0585 38 H7 -1.9415 3.0776 -2.9971 H 1 noname 0.1316 39 H8 -1.1363 3.9736 -0.4923 H 1 noname 0.0529 40 H9 0.2565 4.0458 -1.5983 H 1 noname 0.0529 41 H10 -5.7571 -1.9956 -0.1658 H 1 noname 0.0625 42 H11 -4.0689 -0.5213 -3.6872 H 1 noname 0.0625 43 H12 -2.5981 7.6509 -2.0930 H 1 noname 0.0483 44 H13 -1.2054 7.7231 -3.1990 H 1 noname 0.0483 45 H14 -0.4028 6.4994 -0.8361 H 1 noname 0.1314 46 H15 -6.5553 -3.9314 -1.3589 H 1 noname 0.0622 47 H16 -4.8671 -2.4572 -4.8803 H 1 noname 0.0622 48 H17 -0.5495 -1.1639 -5.2233 H 1 noname 0.2101 49 H18 -6.1103 -4.1622 -3.7162 H 1 noname 0.0622 50 H19 -1.9763 10.2361 -2.5736 H 1 noname 0.0626 51 H20 0.1429 7.6507 -0.0738 H 1 noname 0.0626 52 H21 -1.1074 12.1257 -1.3560 H 1 noname 0.0630 53 H22 1.0119 9.5403 1.1438 H 1 noname 0.0630 54 H23 0.2940 13.7997 1.2882 H 1 noname 0.1257 55 H24 -1.0399 12.9491 1.2087 H 1 noname 0.1257 56 H25 1.9938 12.7074 1.6986 H 1 noname 0.1888 @BOND 1 1 2 2 2 1 3 2 3 1 7 1 4 1 13 1 5 4 14 1 6 4 48 1 7 5 15 2 8 6 20 2 9 12 7 1 10 7 33 1 11 8 15 1 12 8 17 1 13 8 38 1 14 9 20 1 15 9 21 1 16 9 45 1 17 10 31 1 18 10 54 1 19 10 55 1 20 11 31 2 21 11 56 1 22 12 14 1 23 12 15 1 24 12 32 1 25 13 16 1 26 13 34 1 27 13 35 1 28 14 36 1 29 14 37 1 30 16 18 2 31 16 19 1 32 17 20 1 33 17 39 1 34 17 40 1 35 18 23 1 36 18 41 1 37 19 24 2 38 19 42 1 39 21 22 1 40 21 43 1 41 21 44 1 42 22 26 2 43 22 27 1 44 23 25 2 45 23 46 1 46 24 25 1 47 24 47 1 48 25 49 1 49 26 29 1 50 26 50 1 51 27 30 2 52 27 51 1 53 28 29 2 54 28 30 1 55 28 31 1 56 29 52 1 57 30 53 1 @SUBSTRUCTURE 1 noname 1