@MOLECULE DB04202 32 34 1 SMALL USER_CHARGES @ATOM 1 O1 1.5151 0.3068 -2.2506 O.2 1 noname -0.2913 2 C1 1.0695 0.7934 -1.1889 C.2 1 noname 0.0868 3 C2 1.9203 1.5811 -0.3703 C.2 1 noname 0.0455 4 C3 -0.2791 0.5498 -0.8208 C.2 1 noname 0.0038 5 C4 3.2508 1.7790 -0.7206 C.2 1 noname -0.0475 6 C5 1.3927 2.1630 0.8101 C.2 1 noname 0.0178 7 C6 -0.7807 1.1675 0.3869 C.2 1 noname 0.0513 8 C7 -1.1270 -0.2395 -1.6343 C.2 1 noname 0.0011 9 C8 4.0749 2.5523 0.0887 C.2 1 noname -0.0249 10 C9 3.7572 1.2037 -1.8801 C.2 1 noname -0.0249 11 O2 0.0637 1.9626 1.1357 O.3 1 noname -0.2015 12 C10 -2.1228 0.9937 0.7926 C.2 1 noname 0.0163 13 C11 -2.4734 -0.4211 -1.2157 C.2 1 noname -0.0254 14 C12 5.4054 2.7503 -0.2615 C.2 1 noname -0.0248 15 C13 5.0877 1.4016 -2.2304 C.2 1 noname -0.0248 16 C14 -2.9643 0.1848 -0.0163 C.2 1 noname 0.0273 17 C15 5.9118 2.1749 -1.4211 C.2 1 noname 0.0101 18 O3 -4.2474 -0.0155 0.3523 O.3 1 noname -0.2736 19 O4 7.2040 2.3672 -1.7613 O.3 1 noname -0.2850 20 C16 -4.3282 -1.1672 1.1789 C.3 1 noname 0.0423 21 H1 2.0127 2.7682 1.4715 H 1 noname 0.0908 22 H2 -0.7552 -0.6928 -2.5532 H 1 noname 0.0632 23 H3 3.6777 3.0035 0.9980 H 1 noname 0.0630 24 H4 3.1110 0.5973 -2.5148 H 1 noname 0.0630 25 H5 -2.4968 1.4680 1.7000 H 1 noname 0.0678 26 H6 -3.1393 -1.0338 -1.8233 H 1 noname 0.0650 27 H7 6.0516 3.3567 0.3731 H 1 noname 0.0650 28 H8 5.4848 0.9504 -3.1397 H 1 noname 0.0650 29 H9 7.7359 2.4463 -0.9660 H 1 noname 0.2181 30 H10 -4.3070 -0.8652 2.2260 H 1 noname 0.0535 31 H11 -5.2575 -1.6981 0.9726 H 1 noname 0.0535 32 H12 -3.4819 -1.8226 0.9726 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 2 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 7 12 1 12 7 11 1 13 8 13 2 14 9 14 1 15 10 15 2 16 12 16 2 17 13 16 1 18 14 17 2 19 15 17 1 20 16 18 1 21 17 19 1 22 18 20 1 23 6 21 1 24 8 22 1 25 9 23 1 26 10 24 1 27 12 25 1 28 13 26 1 29 14 27 1 30 15 28 1 31 19 29 1 32 20 30 1 33 20 31 1 34 20 32 1 @SUBSTRUCTURE 1 noname 1