@MOLECULE 66645351 51 52 1 SMALL USER_CHARGES @ATOM 1 S1 3.5727 1.4715 1.7196 S 1 noname 0.0330 2 O1 2.8712 2.1732 -1.5853 O.3 1 noname -0.2635 3 O2 2.8355 2.8466 1.0704 O.3 1 noname -0.0776 4 O3 -9.4190 0.2011 -10.3645 O.3 1 noname -0.2672 5 O4 -7.7263 1.3795 -12.1684 O.3 1 noname -0.2762 6 O5 -4.0415 0.7357 -2.7396 O.2 1 noname -0.2987 7 O6 -5.3803 0.5497 -4.4178 O.2 1 noname -0.2987 8 O7 3.6470 1.6133 3.4020 O.3 1 noname -0.1146 9 O8 5.0444 1.3326 1.1339 O.2 1 noname -0.1257 10 O9 2.7248 0.1831 1.3333 O.2 1 noname -0.1257 11 C1 -0.6662 1.7628 -0.8324 C.2 1 noname -0.0278 12 C2 1.7090 2.1507 -0.8988 C.2 1 noname 0.0551 13 C3 0.5305 1.7859 -1.5393 C.2 1 noname -0.0053 14 C4 1.6909 2.4923 0.4484 C.2 1 noname 0.0396 15 C5 -0.6843 2.1044 0.5148 C.2 1 noname -0.0466 16 C6 -6.5667 0.9431 -8.2286 C.2 1 noname -0.0478 17 C7 0.4942 2.4692 1.1552 C.2 1 noname 0.0068 18 C8 -1.8193 1.4059 -1.4590 C.2 1 noname -0.0224 19 C9 -3.2962 1.5609 -4.8091 C.3 1 noname 0.0731 20 C10 -7.8157 0.4922 -8.6395 C.2 1 noname -0.0118 21 C11 -1.9736 1.6499 -2.7573 C.2 1 noname 0.0293 22 C12 -3.1267 1.2930 -3.3839 C.2 1 noname 0.0977 23 C13 -8.2060 0.6391 -9.9655 C.2 1 noname 0.0262 24 C14 -6.1849 0.7995 -6.9312 C.2 1 noname -0.0251 25 C15 -5.7080 1.5409 -9.1437 C.2 1 noname -0.0526 26 C16 -4.6080 1.0872 -5.2407 C.2 1 noname 0.0977 27 C17 -7.3473 1.2368 -10.8805 C.2 1 noname 0.0238 28 C18 -4.9899 1.2309 -6.5380 C.2 1 noname 0.0291 29 C19 -6.0983 1.6878 -10.4696 C.2 1 noname -0.0211 30 C20 3.0606 3.4607 -2.1535 C.3 1 noname 0.0424 31 C21 -10.3710 1.2444 -10.2169 C.3 1 noname 0.0424 32 H1 0.5438 1.5352 -2.5279 H 1 noname 0.0657 33 H2 -1.5624 2.0875 1.0335 H 1 noname 0.0629 34 H3 0.4809 2.7199 2.1438 H 1 noname 0.0651 35 H4 -2.5437 0.9645 -0.9488 H 1 noname 0.0630 36 H5 -3.2198 2.6332 -4.9888 H 1 noname 0.0434 37 H6 -2.5196 1.0421 -5.3711 H 1 noname 0.0434 38 H7 -8.4459 0.0536 -7.9680 H 1 noname 0.0657 39 H8 -1.2491 2.0913 -3.2676 H 1 noname 0.0660 40 H9 -6.7965 0.3737 -6.2795 H 1 noname 0.0630 41 H10 -4.7915 1.8718 -8.8421 H 1 noname 0.0629 42 H11 -4.3782 1.6567 -7.1898 H 1 noname 0.0660 43 H12 -5.4681 2.1264 -11.1411 H 1 noname 0.0651 44 H13 3.9989 3.4789 -2.7077 H 1 noname 0.0535 45 H14 2.2351 3.6847 -2.8291 H 1 noname 0.0535 46 H15 3.0930 4.2069 -1.3596 H 1 noname 0.0535 47 H16 -7.0091 1.8164 -12.6735 H 1 noname 0.2183 48 H17 -11.3504 0.8908 -10.5391 H 1 noname 0.0535 49 H18 -10.4198 1.5463 -9.1707 H 1 noname 0.0535 50 H19 -10.0735 2.0968 -10.8276 H 1 noname 0.0535 51 H20 2.7391 1.6067 3.7708 H 1 noname 0.2408 @BOND 1 1 3 1 2 1 8 1 3 1 9 2 4 1 10 2 5 2 12 1 6 2 30 1 7 3 14 1 8 4 23 1 9 4 31 1 10 5 27 1 11 5 47 1 12 6 22 2 13 7 26 2 14 8 51 1 15 11 13 2 16 11 15 1 17 11 18 1 18 12 13 1 19 12 14 2 20 13 32 1 21 14 17 1 22 15 17 2 23 15 33 1 24 16 20 2 25 16 24 1 26 16 25 1 27 17 34 1 28 18 21 2 29 18 35 1 30 19 22 1 31 19 26 1 32 19 36 1 33 19 37 1 34 20 23 1 35 20 38 1 36 21 22 1 37 21 39 1 38 23 27 2 39 24 28 2 40 24 40 1 41 25 29 2 42 25 41 1 43 26 28 1 44 27 29 1 45 28 42 1 46 29 43 1 47 30 44 1 48 30 45 1 49 30 46 1 50 31 48 1 51 31 49 1 52 31 50 1 @SUBSTRUCTURE 1 noname 1