@MOLECULE DB02906 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1767 -2.2374 1.4840 O.2 1 noname -0.2981 2 C1 -1.1936 -1.1732 0.8285 C.2 1 noname 0.1352 3 C2 -1.5308 0.2298 1.3343 C.3 1 noname 0.0202 4 C3 -0.8815 -0.9859 -0.6579 C.3 1 noname 0.0099 5 C4 -2.2087 0.8987 0.1406 C.3 1 noname -0.0225 6 C5 -2.5237 0.1289 2.4940 C.3 1 noname -0.0550 7 C6 -1.3613 0.4220 -1.0363 C.3 1 noname -0.0239 8 C7 -3.6331 0.3594 -0.0051 C.3 1 noname -0.0589 9 C8 -2.2846 2.4165 0.3178 C.3 1 noname -0.0589 10 C9 -0.1527 1.3455 -1.2016 C.3 1 noname 0.0017 11 C10 -0.6311 2.7490 -1.5789 C.3 1 noname 0.1515 12 O2 0.4907 3.6061 -1.7323 O.3 1 noname -0.3681 13 O3 -1.3528 2.6907 -2.8004 O.3 1 noname -0.3681 14 H1 -0.6570 0.7769 1.6879 H 1 noname 0.0385 15 H2 0.2031 -1.0008 -0.7659 H 1 noname 0.0349 16 H3 -1.4940 -1.6986 -1.2102 H 1 noname 0.0349 17 H4 -2.7154 -0.9205 2.7180 H 1 noname 0.0238 18 H5 -2.1054 0.6177 3.3739 H 1 noname 0.0238 19 H6 -3.4575 0.6177 2.2164 H 1 noname 0.0238 20 H7 -1.9256 0.4273 -1.9689 H 1 noname 0.0314 21 H8 -4.0629 0.1967 0.9833 H 1 noname 0.0236 22 H9 -4.2407 1.0810 -0.5512 H 1 noname 0.0236 23 H10 -3.6105 -0.5836 -0.5512 H 1 noname 0.0236 24 H11 -2.2967 2.6580 1.3807 H 1 noname 0.0236 25 H12 -1.4168 2.8808 -0.1504 H 1 noname 0.0236 26 H13 -3.1945 2.7919 -0.1504 H 1 noname 0.0236 27 H14 0.3179 1.4263 -0.2218 H 1 noname 0.0321 28 H15 0.4175 0.9686 -2.0507 H 1 noname 0.0321 29 H16 -1.2867 3.2004 -0.8342 H 1 noname 0.0917 30 H17 0.8211 3.8586 -0.8670 H 1 noname 0.2133 31 H18 -1.4965 1.7732 -3.0437 H 1 noname 0.2133 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 5 7 1 10 7 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 6 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 10 28 1 29 11 29 1 30 12 30 1 31 13 31 1 @SUBSTRUCTURE 1 noname 1