@MOLECULE DB03657 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 0.2560 0.4475 0.1112 O.3 1 noname -0.3450 2 C1 1.4219 -0.3484 -0.2770 C.3 1 noname 0.1818 3 C2 -0.5151 1.1804 -0.8949 C.3 1 noname 0.1119 4 N1 1.0763 -1.6787 -0.3161 N.2 1 noname -0.1602 5 C3 2.1113 0.0481 -1.6152 C.3 1 noname 0.1292 6 C4 -0.3948 0.6711 -2.3614 C.3 1 noname 0.1111 7 C5 -1.9889 1.2113 -0.4851 C.3 1 noname 0.0722 8 C6 1.6760 -2.5155 0.4360 C.2 1 noname 0.0393 9 O2 2.9228 1.1948 -1.4080 O.3 1 noname -0.3854 10 C7 1.0798 0.3389 -2.7498 C.3 1 noname 0.1129 11 O3 -0.9076 1.6549 -3.2477 O.3 1 noname -0.3874 12 O4 -2.1169 1.8577 0.7728 O.3 1 noname -0.3934 13 O5 1.3442 -3.7926 0.3985 O.3 1 noname -0.2175 14 O6 2.6286 -2.1048 1.2522 O.3 1 noname -0.2258 15 O7 1.0936 -0.7279 -3.6869 O.3 1 noname -0.3873 16 C8 2.1364 -4.4591 -0.5735 C.3 1 noname 0.0460 17 H1 2.1147 -0.2323 0.5564 H 1 noname 0.0895 18 H2 -0.0432 2.1620 -0.8539 H 1 noname 0.0657 19 H3 2.7987 -0.7387 -1.9258 H 1 noname 0.0677 20 H4 -1.0289 -0.2037 -2.5059 H 1 noname 0.0657 21 H5 -2.5231 1.8448 -1.1932 H 1 noname 0.0591 22 H6 -2.3148 0.1846 -0.3188 H 1 noname 0.0591 23 H7 3.0293 1.3454 -0.4659 H 1 noname 0.2107 24 H8 1.4522 1.2284 -3.2580 H 1 noname 0.0657 25 H9 -1.2842 2.3776 -2.7403 H 1 noname 0.2106 26 H10 -2.1875 1.1975 1.4661 H 1 noname 0.2101 27 H11 2.3457 -2.2268 2.1614 H 1 noname 0.2220 28 H12 1.1045 -1.5656 -3.2180 H 1 noname 0.2106 29 H13 2.8773 -5.0825 -0.0730 H 1 noname 0.0536 30 H14 1.4970 -5.0842 -1.1968 H 1 noname 0.0536 31 H15 2.6429 -3.7222 -1.1968 H 1 noname 0.0536 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 8 14 1 15 10 15 1 16 13 16 1 17 2 17 1 18 3 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 9 23 1 24 10 24 1 25 11 25 1 26 12 26 1 27 14 27 1 28 15 28 1 29 16 29 1 30 16 30 1 31 16 31 1 @SUBSTRUCTURE 1 noname 1