@MOLECULE 91810617 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2130 2.4188 0.1953 O.3 1 noname -0.3856 2 O2 1.4872 -1.4005 0.9974 O.2 1 noname -0.2880 3 O3 0.4483 -5.6202 0.2093 O.3 1 noname -0.2176 4 O4 0.1622 -3.8524 -1.1565 O.2 1 noname -0.2543 5 N1 0.0575 0.1055 0.1070 N.3 1 noname 0.0513 6 N2 -2.1974 -0.5696 -0.2919 N.2 1 noname -0.2208 7 C1 -0.3643 2.4698 -1.3903 C.3 1 noname -0.0189 8 C2 0.8358 2.4717 -0.4016 C.3 1 noname -0.0366 9 C3 -1.6015 1.7007 -0.8596 C.3 1 noname 0.1071 10 C4 1.1517 1.0448 0.1197 C.3 1 noname 0.0125 11 C5 -1.2126 0.3816 -0.3532 C.2 1 noname 0.0004 12 C6 0.3352 -1.1449 0.5852 C.2 1 noname 0.0635 13 C7 -0.6615 -2.1632 0.6235 C.2 1 noname 0.0774 14 C8 -1.9640 -1.8394 0.1767 C.2 1 noname 0.0513 15 C9 -0.3467 -3.5032 1.1102 C.3 1 noname 0.0653 16 C10 -3.0347 -2.8312 0.2130 C.3 1 noname -0.0217 17 C11 0.1008 -4.3333 -0.0044 C.2 1 noname 0.1372 18 H1 -0.6466 3.4970 -1.6211 H 1 noname 0.0298 19 H2 -0.0289 1.9359 -2.2794 H 1 noname 0.0298 20 H3 0.6110 3.1250 0.4415 H 1 noname 0.0281 21 H4 1.7164 2.9098 -0.8714 H 1 noname 0.0281 22 H5 -2.3566 1.5915 -1.6348 H 1 noname 0.0679 23 H6 1.5639 1.1088 1.1267 H 1 noname 0.0440 24 H7 1.9358 0.5901 -0.4858 H 1 noname 0.0440 25 H8 -1.2366 -3.9454 1.5581 H 1 noname 0.0425 26 H9 0.4441 -3.4418 1.8579 H 1 noname 0.0425 27 H10 -2.4989 3.2977 -0.1304 H 1 noname 0.2110 28 H11 -3.8438 -2.4695 0.8475 H 1 noname 0.0296 29 H12 -3.4110 -2.9967 -0.7965 H 1 noname 0.0296 30 H13 -2.6488 -3.7680 0.6150 H 1 noname 0.0296 31 H14 0.3247 -6.2853 -0.4997 H 1 noname 0.2213 @BOND 1 1 9 1 2 1 27 1 3 2 12 2 4 3 17 1 5 3 31 1 6 4 17 2 7 5 10 1 8 5 11 1 9 5 12 1 10 6 11 2 11 6 14 1 12 7 8 1 13 7 9 1 14 7 18 1 15 7 19 1 16 8 10 1 17 8 20 1 18 8 21 1 19 9 11 1 20 9 22 1 21 10 23 1 22 10 24 1 23 12 13 1 24 13 14 2 25 13 15 1 26 14 16 1 27 15 17 1 28 15 25 1 29 15 26 1 30 16 28 1 31 16 29 1 32 16 30 1 @SUBSTRUCTURE 1 noname 1