@MOLECULE DB02097 30 31 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0361 0.8855 0.0492 O.2 1 noname -0.2487 2 C1 -1.6091 0.4042 1.1209 C.2 1 noname 0.1025 3 N1 -2.1031 0.8233 2.3284 N.2 1 noname -0.1587 4 N2 -0.6225 -0.5687 1.1225 N.3 1 noname 0.0554 5 C2 -1.6664 0.2899 3.5220 C.2 1 noname -0.0358 6 C3 -0.1777 -1.1219 2.3134 C.2 1 noname -0.0516 7 C4 -0.0311 -1.0970 -0.0808 C.3 1 noname 0.1514 8 N3 -2.1945 0.7447 4.6665 N.3 1 noname -0.1313 9 C5 -0.6784 -0.7228 3.5788 C.2 1 noname -0.0083 10 O2 -0.8028 -2.2035 -0.5549 O.3 1 noname -0.3509 11 C6 0.1781 -0.1822 -1.3079 C.3 1 noname 0.1230 12 C7 -0.1572 -2.4742 -1.7991 C.3 1 noname 0.1114 13 O3 1.4458 0.4510 -1.2156 O.3 1 noname -0.3860 14 C8 0.1772 -1.1470 -2.4866 C.3 1 noname 0.1123 15 C9 -1.0937 -3.2898 -2.6928 C.3 1 noname 0.0722 16 O4 1.4822 -1.2173 -3.0419 O.3 1 noname -0.3873 17 O5 -1.4142 -4.5145 -2.0495 O.3 1 noname -0.3934 18 H1 0.5891 -1.8942 2.2529 H 1 noname 0.0759 19 H2 0.9355 -1.3791 0.3364 H 1 noname 0.0816 20 H3 -1.5993 0.9161 5.4642 H 1 noname 0.1257 21 H4 -3.1877 0.9161 4.7314 H 1 noname 0.1257 22 H5 -0.3328 -1.1579 4.5165 H 1 noname 0.0666 23 H6 -0.5244 0.6459 -1.4014 H 1 noname 0.0671 24 H7 0.7430 -3.0385 -1.5559 H 1 noname 0.0656 25 H8 1.6788 0.5674 -0.2916 H 1 noname 0.2107 26 H9 -0.4502 -0.8678 -3.3331 H 1 noname 0.0657 27 H10 -2.0367 -2.7494 -2.7758 H 1 noname 0.0591 28 H11 -0.5444 -3.5686 -3.5920 H 1 noname 0.0591 29 H12 2.1297 -1.2521 -2.3340 H 1 noname 0.2106 30 H13 -1.3826 -4.3939 -1.0977 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 7 4 1 7 5 8 1 8 5 9 1 9 6 9 2 10 7 10 1 11 7 11 1 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 12 14 1 17 14 16 1 18 15 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 17 30 1 @SUBSTRUCTURE 1 noname 1