@MOLECULE 101667992 33 33 1 SMALL USER_CHARGES @ATOM 1 O1 2.4932 -1.1370 -0.9248 O.3 1 noname -0.2596 2 O2 1.9026 -5.4057 -1.1048 O.3 1 noname -0.3919 3 O3 -1.7632 -1.2043 -0.1815 O.2 1 noname -0.2935 4 O4 5.1494 -2.1702 1.3441 O.3 1 noname -0.2113 5 O5 4.1729 -3.0493 -0.4851 O.2 1 noname -0.2461 6 N1 -0.2116 -2.6209 -0.0822 N.3 1 noname -0.0740 7 C1 0.9599 -3.4133 -0.1316 C.3 1 noname 0.0288 8 C2 0.1986 -0.1750 -0.8963 C.2 1 noname 0.0153 9 C3 0.7272 -4.6106 -1.0553 C.3 1 noname 0.0642 10 C4 -0.5339 -1.3283 -0.3907 C.2 1 noname 0.0221 11 C5 1.6087 -0.1116 -1.1417 C.2 1 noname 0.0377 12 C6 -0.5406 1.0257 -1.1741 C.2 1 noname -0.0112 13 C7 2.1838 1.0577 -1.7028 C.2 1 noname -0.0168 14 C8 0.0596 2.1965 -1.6778 C.2 1 noname -0.0584 15 C9 1.4307 2.2177 -1.9417 C.2 1 noname -0.0374 16 C10 0.3894 -4.1116 -2.4616 C.3 1 noname -0.0377 17 C11 3.3599 -0.9613 0.2209 C.3 1 noname 0.1390 18 C12 4.2477 -2.1141 0.3410 C.2 1 noname 0.1487 19 H1 1.2005 -3.7688 0.8704 H 1 noname 0.0459 20 H2 1.7873 -2.8152 -0.5134 H 1 noname 0.0459 21 H3 -0.1003 -5.2087 -0.6735 H 1 noname 0.0610 22 H4 -0.9744 -3.1173 0.2533 H 1 noname 0.1314 23 H5 -1.5481 1.0825 -1.0209 H 1 noname 0.0631 24 H6 3.1930 1.0899 -1.9155 H 1 noname 0.0650 25 H7 -0.4986 3.0450 -1.8576 H 1 noname 0.0622 26 H8 1.8918 3.0583 -2.2985 H 1 noname 0.0623 27 H9 -0.5129 -3.5013 -2.4236 H 1 noname 0.0257 28 H10 0.2236 -4.9646 -3.1197 H 1 noname 0.0257 29 H11 2.7554 -0.8727 1.1236 H 1 noname 0.0682 30 H12 3.9544 -0.0569 0.0915 H 1 noname 0.0682 31 H13 2.1190 -5.7253 -0.2040 H 1 noname 0.2104 32 H14 5.4235 -3.0375 1.7087 H 1 noname 0.2213 33 H15 1.2168 -3.5135 -2.8435 H 1 noname 0.0257 @BOND 1 1 11 1 2 1 17 1 3 2 9 1 4 2 31 1 5 3 10 2 6 4 18 1 7 4 32 1 8 5 18 2 9 6 7 1 10 6 10 1 11 6 22 1 12 7 9 1 13 7 19 1 14 7 20 1 15 8 10 1 16 8 11 1 17 8 12 2 18 9 16 1 19 9 21 1 20 11 13 2 21 12 14 1 22 12 23 1 23 13 15 1 24 13 24 1 25 14 15 2 26 14 25 1 27 15 26 1 28 16 27 1 29 16 28 1 30 16 33 1 31 17 18 1 32 17 29 1 33 17 30 1 @SUBSTRUCTURE 1 noname 1