@MOLECULE DB00933 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 -5.8079 -2.8175 1.6359 S.2 1 noname 0.1232 2 O1 -6.8677 -1.6345 1.5623 O.2 1 noname -0.3115 3 C1 -4.2341 -2.2061 1.2586 C.2 1 noname -0.0185 4 C2 -5.7994 -3.5130 3.2960 C.3 1 noname -0.0010 5 C3 -4.0638 -0.8298 0.9487 C.2 1 noname -0.0143 6 C4 -3.1149 -3.0811 1.2594 C.2 1 noname -0.0388 7 C5 -2.7558 -0.3084 0.5897 C.2 1 noname 0.0054 8 C6 -1.7981 -2.6005 1.0124 C.2 1 noname -0.0260 9 N1 -2.5674 0.9372 -0.0693 N.3 1 noname -0.0073 10 C7 -1.6356 -1.2170 0.7221 C.2 1 noname -0.0110 11 C8 -1.3573 1.6699 -0.0636 C.2 1 noname -0.0055 12 C9 -3.5693 1.3305 -1.0525 C.3 1 noname 0.0097 13 S2 0.0092 -0.7132 0.4655 S.3 1 noname -0.0956 14 C10 -0.0926 0.9793 0.0602 C.2 1 noname -0.0261 15 C11 -1.3043 3.0991 -0.3255 C.2 1 noname -0.0515 16 C12 -3.3414 0.5156 -2.3641 C.3 1 noname -0.0239 17 C13 1.1657 1.6268 -0.1520 C.2 1 noname -0.0368 18 C14 -0.0577 3.7519 -0.5431 C.2 1 noname -0.0584 19 C15 -4.1905 0.9855 -3.5750 C.3 1 noname 0.0106 20 C16 1.1547 3.0067 -0.4608 C.2 1 noname -0.0769 21 N2 -4.0133 -0.1148 -4.5783 N.3 1 noname -0.3033 22 C17 -3.7550 2.4405 -4.0354 C.3 1 noname -0.0374 23 C18 -3.9589 0.2326 -6.0202 C.3 1 noname -0.0018 24 C19 -5.0328 -1.1402 -4.3621 C.3 1 noname -0.0130 25 C20 -2.6973 2.3941 -5.1691 C.3 1 noname -0.0506 26 C21 -3.1408 1.5072 -6.3621 C.3 1 noname -0.0403 27 H1 -5.7997 -4.6013 3.2341 H 1 noname 0.0313 28 H2 -4.9066 -3.1795 3.8251 H 1 noname 0.0313 29 H3 -6.6866 -3.1795 3.8343 H 1 noname 0.0313 30 H4 -4.9347 -0.1753 0.9863 H 1 noname 0.0647 31 H5 -3.2696 -4.1425 1.4535 H 1 noname 0.0630 32 H6 -0.9400 -3.2717 1.0444 H 1 noname 0.0635 33 H7 -4.5290 1.0309 -0.6316 H 1 noname 0.0439 34 H8 -3.3732 2.3806 -1.2693 H 1 noname 0.0439 35 H9 -2.2177 3.6930 -0.3592 H 1 noname 0.0639 36 H10 -2.3043 0.6948 -2.6476 H 1 noname 0.0296 37 H11 -3.6796 -0.4973 -2.1459 H 1 noname 0.0296 38 H12 2.1077 1.0832 -0.0803 H 1 noname 0.0635 39 H13 -0.0317 4.8173 -0.7718 H 1 noname 0.0623 40 H14 -5.2613 1.0700 -3.3899 H 1 noname 0.0467 41 H15 2.1053 3.5089 -0.6400 H 1 noname 0.0623 42 H16 -4.6379 2.9084 -4.4708 H 1 noname 0.0282 43 H17 -3.2576 2.9028 -3.1828 H 1 noname 0.0282 44 H18 -3.4364 -0.6032 -6.4855 H 1 noname 0.0430 45 H19 -4.9926 0.4479 -6.2910 H 1 noname 0.0430 46 H20 -5.1791 -1.2872 -3.2920 H 1 noname 0.0394 47 H21 -5.9708 -0.8213 -4.8166 H 1 noname 0.0394 48 H22 -4.7086 -2.0763 -4.8166 H 1 noname 0.0394 49 H23 -2.6258 3.4100 -5.5576 H 1 noname 0.0267 50 H24 -1.8183 1.9105 -4.7429 H 1 noname 0.0267 51 H25 -2.2146 1.1420 -6.8059 H 1 noname 0.0279 52 H26 -3.8159 2.1321 -6.9468 H 1 noname 0.0279 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 2 5 3 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 14 1 18 14 17 1 19 15 18 2 20 16 19 1 21 17 20 2 22 18 20 1 23 19 21 1 24 19 22 1 25 21 23 1 26 21 24 1 27 22 25 1 28 23 26 1 29 25 26 1 30 4 27 1 31 4 28 1 32 4 29 1 33 5 30 1 34 6 31 1 35 8 32 1 36 12 33 1 37 12 34 1 38 15 35 1 39 16 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 20 41 1 45 22 42 1 46 22 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 @SUBSTRUCTURE 1 noname 1