@MOLECULE 76972248 33 34 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7443 3.6477 0.1445 O.3 1 noname -0.2719 2 O2 1.6916 -1.4550 -2.7974 O.2 1 noname -0.2969 3 O3 2.9112 -4.2469 2.1264 O.3 1 noname -0.2188 4 O4 1.7821 -4.9717 0.3174 O.2 1 noname -0.2558 5 C1 -0.1611 -0.0238 0.0555 C.2 1 noname -0.0006 6 C2 0.5976 -0.1445 -1.1583 C.2 1 noname -0.0190 7 C3 -0.5124 1.2646 0.5703 C.2 1 noname -0.0084 8 C4 -0.3001 2.4119 -0.2374 C.2 1 noname 0.0299 9 C5 1.2368 -1.3796 -1.6253 C.2 1 noname 0.0951 10 C6 0.7787 1.0397 -1.9394 C.2 1 noname -0.0043 11 C7 1.4357 -2.6812 -0.9191 C.3 1 noname 0.0201 12 C8 -0.6016 -1.1439 0.8035 C.2 1 noname -0.0362 13 C9 0.3251 2.2955 -1.4958 C.2 1 noname -0.0131 14 C10 -1.1220 1.3699 1.8566 C.2 1 noname -0.0353 15 C11 -0.9452 -1.0385 2.1587 C.2 1 noname -0.0551 16 C12 -1.2862 0.2240 2.6645 C.2 1 noname -0.0542 17 C13 2.1949 -2.6614 0.4241 C.3 1 noname 0.0407 18 C14 2.2849 -4.0195 0.9523 C.2 1 noname 0.1350 19 C15 0.2644 4.3002 0.9015 C.3 1 noname 0.0423 20 H1 1.2607 1.0169 -2.8471 H 1 noname 0.0631 21 H2 0.4720 -3.1725 -0.7845 H 1 noname 0.0355 22 H3 1.9624 -3.3558 -1.5941 H 1 noname 0.0355 23 H4 -0.6992 -2.0650 0.3838 H 1 noname 0.0629 24 H5 0.4518 3.1242 -2.0872 H 1 noname 0.0650 25 H6 -1.4839 2.2756 2.2006 H 1 noname 0.0630 26 H7 -0.9834 -1.8692 2.7584 H 1 noname 0.0622 27 H8 -1.7304 0.2973 3.6001 H 1 noname 0.0622 28 H9 1.6607 -2.0300 1.1341 H 1 noname 0.0377 29 H10 3.1982 -2.2648 0.2685 H 1 noname 0.0377 30 H11 -0.0897 5.2851 1.2059 H 1 noname 0.0535 31 H12 0.4949 3.7075 1.7867 H 1 noname 0.0535 32 H13 1.1622 4.4089 0.2931 H 1 noname 0.0535 33 H14 2.6274 -4.9915 2.6969 H 1 noname 0.2213 @BOND 1 1 8 1 2 1 19 1 3 2 9 2 4 3 18 1 5 3 33 1 6 4 18 2 7 5 6 1 8 5 7 1 9 5 12 2 10 6 9 1 11 6 10 2 12 7 8 1 13 7 14 2 14 8 13 2 15 9 11 1 16 10 13 1 17 10 20 1 18 11 17 1 19 11 21 1 20 11 22 1 21 12 15 1 22 12 23 1 23 13 24 1 24 14 16 1 25 14 25 1 26 15 16 2 27 15 26 1 28 16 27 1 29 17 18 1 30 17 28 1 31 17 29 1 32 19 30 1 33 19 31 1 34 19 32 1 @SUBSTRUCTURE 1 noname 1