@MOLECULE DB01009 33 34 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0058 -1.8694 -1.4623 O.2 1 noname -0.2975 2 C1 -0.7519 -1.0900 -0.5187 C.2 1 noname 0.0601 3 C2 0.3077 -0.1962 -0.6214 C.2 1 noname -0.0142 4 C3 -1.5291 -1.1170 0.6334 C.2 1 noname -0.0168 5 C4 0.9926 0.2039 0.5200 C.2 1 noname -0.0111 6 C5 0.6824 0.2975 -1.8656 C.2 1 noname -0.0186 7 C6 -1.2468 -0.2502 1.6827 C.2 1 noname -0.0194 8 C7 -2.5887 -2.0107 0.7361 C.2 1 noname -0.0194 9 C8 2.0522 1.0977 0.4173 C.2 1 noname -0.0351 10 C9 1.7420 1.1912 -1.9683 C.2 1 noname -0.0452 11 C10 -2.0240 -0.2772 2.8348 C.2 1 noname -0.0478 12 C11 -3.3660 -2.0377 1.8882 C.2 1 noname -0.0478 13 C12 2.4269 1.5913 -0.8269 C.2 1 noname -0.0343 14 C13 2.7716 1.5179 1.6163 C.3 1 noname 0.0671 15 C14 -3.0836 -1.1710 2.9375 C.2 1 noname -0.0426 16 C15 2.7361 0.3932 2.6528 C.2 1 noname 0.1386 17 C16 2.1383 2.7109 2.1707 C.3 1 noname -0.0490 18 O2 3.8031 -0.1113 3.0645 O.2 1 noname -0.2533 19 O3 1.5524 -0.0545 3.1229 O.3 1 noname -0.2168 20 H1 0.6988 -0.1832 1.4957 H 1 noname 0.0633 21 H2 0.1453 -0.0163 -2.7607 H 1 noname 0.0630 22 H3 -0.4159 0.4506 1.6022 H 1 noname 0.0630 23 H4 -2.8102 -2.6904 -0.0867 H 1 noname 0.0630 24 H5 2.0358 1.5783 -2.9440 H 1 noname 0.0622 25 H6 -1.8026 0.4025 3.6577 H 1 noname 0.0622 26 H7 -4.1969 -2.7386 1.9688 H 1 noname 0.0622 27 H8 3.2578 2.2922 -0.9074 H 1 noname 0.0625 28 H9 3.7906 1.7764 1.3284 H 1 noname 0.0456 29 H10 -3.6931 -1.1922 3.8410 H 1 noname 0.0622 30 H11 2.1637 2.6631 3.2594 H 1 noname 0.0242 31 H12 2.6753 3.5974 1.8334 H 1 noname 0.0242 32 H13 1.1031 2.7628 1.8334 H 1 noname 0.0242 33 H14 1.5666 -0.0492 4.0827 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 2 10 7 11 1 11 8 12 2 12 9 13 2 13 9 14 1 14 10 13 1 15 11 15 2 16 12 15 1 17 14 16 1 18 14 17 1 19 16 18 2 20 16 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 15 29 1 31 17 30 1 32 17 31 1 33 17 32 1 34 19 33 1 @SUBSTRUCTURE 1 noname 1