@MOLECULE DB04557 54 53 1 SMALL USER_CHARGES @ATOM 1 O1 7.0917 6.2814 0.0000 O.2 1 noname -0.2559 2 C1 7.1522 5.0329 0.0000 C.2 1 noname 0.1348 3 O2 8.3526 4.4152 0.0000 O.3 1 noname -0.2189 4 C2 5.9246 4.2426 0.0000 C.3 1 noname 0.0337 5 C3 6.2766 2.7536 0.0000 C.3 1 noname -0.0405 6 C4 4.9901 1.9254 0.0000 C.3 1 noname -0.0345 7 C5 5.3191 0.5338 0.0000 C.2 1 noname -0.0869 8 C6 4.3512 -0.3784 0.0000 C.2 1 noname -0.0859 9 C7 2.9815 0.0325 0.0000 C.3 1 noname -0.0169 10 C8 2.1375 -1.1219 0.0000 C.2 1 noname -0.0844 11 C9 0.8153 -0.9790 0.0000 C.2 1 noname -0.0844 12 C10 0.2375 0.3291 0.0000 C.3 1 noname -0.0169 13 C11 -1.1884 0.2204 0.0000 C.2 1 noname -0.0844 14 C12 -1.9390 1.3184 0.0000 C.2 1 noname -0.0844 15 C13 -1.3202 2.6076 0.0000 C.3 1 noname -0.0169 16 C14 -2.3294 3.6207 0.0000 C.2 1 noname -0.0859 17 C15 -1.9826 4.9047 0.0000 C.2 1 noname -0.0870 18 C16 -0.6006 5.2721 0.0000 C.3 1 noname -0.0350 19 C17 -0.4784 6.7972 0.0000 C.3 1 noname -0.0498 20 C18 1.0003 7.1903 0.0000 C.3 1 noname -0.0532 21 C19 1.1225 8.7154 0.0000 C.3 1 noname -0.0561 22 C20 2.6012 9.1085 0.0000 C.3 1 noname -0.0654 23 H1 8.6371 4.2688 0.9051 H 1 noname 0.2213 24 H2 5.4261 4.4630 0.9440 H 1 noname 0.0372 25 H3 5.4261 4.4630 -0.9440 H 1 noname 0.0372 26 H4 6.7820 2.5498 -0.9440 H 1 noname 0.0275 27 H5 6.7820 2.5498 0.9440 H 1 noname 0.0275 28 H6 4.4755 2.1049 0.9440 H 1 noname 0.0310 29 H7 4.4755 2.1049 -0.9440 H 1 noname 0.0310 30 H8 6.3415 0.1558 0.0000 H 1 noname 0.0572 31 H9 4.6679 -1.4214 0.0000 H 1 noname 0.0575 32 H10 2.8080 0.5491 0.9440 H 1 noname 0.0353 33 H11 2.8080 0.5491 -0.9440 H 1 noname 0.0353 34 H12 2.5146 -2.1446 0.0000 H 1 noname 0.0575 35 H13 0.2283 -1.8974 0.0000 H 1 noname 0.0575 36 H14 0.5174 0.7968 0.9440 H 1 noname 0.0353 37 H15 0.5174 0.7968 -0.9440 H 1 noname 0.0353 38 H16 -1.7207 -0.7307 0.0000 H 1 noname 0.0575 39 H17 -3.0185 1.1676 0.0000 H 1 noname 0.0575 40 H18 -0.7829 2.6987 0.9440 H 1 noname 0.0353 41 H19 -0.7829 2.6987 -0.9440 H 1 noname 0.0353 42 H20 -3.3983 3.4072 0.0000 H 1 noname 0.0575 43 H21 -2.7987 5.6273 0.0000 H 1 noname 0.0572 44 H22 -0.1993 4.9033 0.9440 H 1 noname 0.0309 45 H23 -0.1993 4.9033 -0.9440 H 1 noname 0.0309 46 H24 -0.8968 7.1464 -0.9440 H 1 noname 0.0270 47 H25 -0.8968 7.1464 0.9440 H 1 noname 0.0270 48 H26 1.4187 6.8411 0.9440 H 1 noname 0.0266 49 H27 1.4187 6.8411 -0.9440 H 1 noname 0.0266 50 H28 0.7041 9.0646 -0.9440 H 1 noname 0.0264 51 H29 0.7041 9.0646 0.9440 H 1 noname 0.0264 52 H30 2.9523 9.2019 1.0277 H 1 noname 0.0230 53 H31 3.1810 8.3418 -0.5138 H 1 noname 0.0230 54 H32 2.7236 10.0620 -0.5138 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 8 9 1 9 9 10 1 10 10 11 2 11 11 12 1 12 12 13 1 13 13 14 2 14 14 15 1 15 15 16 1 16 16 17 2 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 3 23 1 23 4 24 1 24 4 25 1 25 5 26 1 26 5 27 1 27 6 28 1 28 6 29 1 29 7 30 1 30 8 31 1 31 9 32 1 32 9 33 1 33 10 34 1 34 11 35 1 35 12 36 1 36 12 37 1 37 13 38 1 38 14 39 1 39 15 40 1 40 15 41 1 41 16 42 1 42 17 43 1 43 18 44 1 44 18 45 1 45 19 46 1 46 19 47 1 47 20 48 1 48 20 49 1 49 21 50 1 50 21 51 1 51 22 52 1 52 22 53 1 53 22 54 1 @SUBSTRUCTURE 1 noname 1