@MOLECULE 71587885 52 53 1 SMALL USER_CHARGES @ATOM 1 S1 0.8326 -0.9902 -1.9146 S.3 1 noname -0.1082 2 O1 4.2825 -3.4992 -3.1500 O.3 1 noname -0.2128 3 O2 3.9367 -1.2839 -3.3629 O.2 1 noname -0.2481 4 O3 -3.8629 -2.4098 -0.2981 O.3 1 noname -0.2588 5 O4 -1.8921 -1.3656 -2.0035 O.2 1 noname -0.2819 6 O5 -4.4212 -0.5579 2.7942 O.3 1 noname -0.3765 7 O6 -6.2636 1.5525 5.1297 O.3 1 noname -0.3765 8 O7 -6.8219 3.4044 8.2220 O.3 1 noname -0.3821 9 N1 1.8456 -3.1979 -1.6879 N.3 1 noname -0.1285 10 C1 2.9681 -2.3077 -1.4833 C.3 1 noname 0.1159 11 C2 2.5341 -0.8356 -1.2681 C.3 1 noname 0.0270 12 C3 0.6083 -2.7080 -1.7558 C.2 1 noname -0.0554 13 C4 3.7813 -2.7812 -0.2770 C.3 1 noname -0.0360 14 C5 3.7537 -2.3362 -2.7136 C.2 1 noname 0.1459 15 C6 -0.5751 -3.3375 -1.6167 C.2 1 noname 0.0405 16 C7 -1.7894 -2.5043 -1.4983 C.2 1 noname 0.1045 17 C8 -0.6928 -4.6968 -1.4586 C.2 1 noname -0.0107 18 C9 -2.8534 -3.1385 -0.7366 C.2 1 noname 0.0367 19 C10 -1.7921 -5.2510 -0.9004 C.2 1 noname -0.0312 20 C11 -2.8236 -4.4586 -0.4723 C.2 1 noname 0.0044 21 C12 -3.5570 -1.9062 0.9939 C.3 1 noname 0.0770 22 C13 -4.7271 -1.0616 1.5022 C.3 1 noname 0.0708 23 C14 -5.5072 0.2260 3.2659 C.3 1 noname 0.0702 24 C15 -5.1776 0.7686 4.6580 C.3 1 noname 0.0702 25 C16 -5.9577 2.0562 6.4217 C.3 1 noname 0.0702 26 C17 -7.1278 2.9008 6.9300 C.3 1 noname 0.0697 27 C18 -7.9079 4.1883 8.6938 C.3 1 noname 0.0357 28 H1 2.4988 -0.6196 -0.2003 H 1 noname 0.0409 29 H2 3.1517 -0.0981 -1.7807 H 1 noname 0.0409 30 H3 1.8753 -3.9116 -1.0316 H 1 noname 0.1298 31 H4 4.6268 -2.1107 -0.1229 H 1 noname 0.0255 32 H5 3.1491 -2.7787 0.6110 H 1 noname 0.0255 33 H6 4.1474 -3.7915 -0.4595 H 1 noname 0.0255 34 H7 0.0446 -5.2843 -1.7604 H 1 noname 0.0631 35 H8 4.4124 -3.6488 -4.1098 H 1 noname 0.2213 36 H9 -1.8518 -6.2342 -0.8007 H 1 noname 0.0623 37 H10 -3.5643 -4.8654 0.0434 H 1 noname 0.0651 38 H11 -3.3857 -2.7381 1.6770 H 1 noname 0.0596 39 H12 -2.6599 -1.2894 0.9404 H 1 noname 0.0596 40 H13 -5.6242 -1.6784 1.5557 H 1 noname 0.0590 41 H14 -4.8984 -0.2296 0.8191 H 1 noname 0.0590 42 H15 -6.4043 -0.3909 3.3194 H 1 noname 0.0590 43 H16 -5.6785 1.0579 2.5828 H 1 noname 0.0590 44 H17 -5.0063 -0.0633 5.3411 H 1 noname 0.0590 45 H18 -4.2805 1.3854 4.6045 H 1 noname 0.0590 46 H19 -5.7864 1.2242 7.1048 H 1 noname 0.0590 47 H20 -5.0606 2.6730 6.3682 H 1 noname 0.0590 48 H21 -8.0249 2.2839 6.9835 H 1 noname 0.0590 49 H22 -7.2991 3.7327 6.2469 H 1 noname 0.0590 50 H23 -7.6731 4.5749 9.6855 H 1 noname 0.0529 51 H24 -8.8050 3.5715 8.7473 H 1 noname 0.0529 52 H25 -8.0792 5.0203 8.0107 H 1 noname 0.0529 @BOND 1 1 11 1 2 1 12 1 3 2 14 1 4 2 35 1 5 3 14 2 6 4 18 1 7 4 21 1 8 5 16 2 9 6 22 1 10 6 23 1 11 7 24 1 12 7 25 1 13 8 26 1 14 8 27 1 15 9 10 1 16 9 12 1 17 9 30 1 18 10 11 1 19 10 13 1 20 10 14 1 21 11 28 1 22 11 29 1 23 12 15 2 24 13 31 1 25 13 32 1 26 13 33 1 27 15 16 1 28 15 17 1 29 16 18 1 30 17 19 2 31 17 34 1 32 18 20 2 33 19 20 1 34 19 36 1 35 20 37 1 36 21 22 1 37 21 38 1 38 21 39 1 39 22 40 1 40 22 41 1 41 23 24 1 42 23 42 1 43 23 43 1 44 24 44 1 45 24 45 1 46 25 26 1 47 25 46 1 48 25 47 1 49 26 48 1 50 26 49 1 51 27 50 1 52 27 51 1 53 27 52 1 @SUBSTRUCTURE 1 noname 1