@MOLECULE DB01659 33 35 1 SMALL USER_CHARGES @ATOM 1 O1 6.3596 0.7991 0.0793 O.2 1 noname -0.2495 2 C1 5.2795 0.2987 -0.3020 C.2 1 noname 0.1439 3 O2 5.0837 -1.0339 -0.2113 O.3 1 noname -0.2139 4 C2 4.2296 1.1555 -0.8454 C.3 1 noname 0.0968 5 N1 3.9298 0.7485 -2.2172 N.3 1 noname -0.3191 6 C3 2.9695 1.0246 0.0124 C.3 1 noname 0.0145 7 C4 1.9197 1.8814 -0.5310 C.2 1 noname 0.0042 8 N2 1.4692 1.6880 -1.8115 N.2 1 noname -0.2266 9 C5 1.3634 2.9161 0.2649 C.2 1 noname -0.0178 10 C6 0.4871 2.4671 -2.3858 C.2 1 noname 0.0346 11 C7 0.3181 3.7107 -0.2828 C.2 1 noname -0.0269 12 C8 0.1230 2.3273 -3.7457 C.2 1 noname 0.0349 13 C9 -0.1422 3.5049 -1.6095 C.2 1 noname 0.0186 14 N3 0.7901 1.4529 -4.5703 N.2 1 noname -0.2320 15 C10 -0.9041 3.1759 -4.2867 C.2 1 noname 0.0181 16 C11 -1.1901 4.3024 -2.1320 C.2 1 noname -0.0380 17 C12 0.5285 1.3482 -5.9131 C.2 1 noname -0.0035 18 C13 -1.5898 4.1216 -3.4784 C.2 1 noname -0.0377 19 C14 -1.1838 3.0773 -5.6773 C.2 1 noname -0.0287 20 C15 -0.4796 2.1545 -6.5021 C.2 1 noname -0.0234 21 H1 5.0461 -1.2897 0.7132 H 1 noname 0.2213 22 H2 4.6040 2.1790 -0.8670 H 1 noname 0.0575 23 H3 2.9717 0.6079 -2.5043 H 1 noname 0.1192 24 H4 4.6807 0.6079 -2.8779 H 1 noname 0.1192 25 H5 2.6056 0.0024 -0.0910 H 1 noname 0.0353 26 H6 3.2007 1.4235 1.0001 H 1 noname 0.0353 27 H7 1.7310 3.0967 1.2750 H 1 noname 0.0641 28 H8 -0.1386 4.4915 0.3253 H 1 noname 0.0630 29 H9 -1.6828 5.0461 -1.5056 H 1 noname 0.0629 30 H10 1.1105 0.6381 -6.5006 H 1 noname 0.0839 31 H11 -2.4156 4.7035 -3.8878 H 1 noname 0.0629 32 H12 -1.9483 3.7177 -6.1171 H 1 noname 0.0630 33 H13 -0.7079 2.0670 -7.5643 H 1 noname 0.0638 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 10 13 1 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 18 1 21 17 20 1 22 19 20 2 23 3 21 1 24 4 22 1 25 5 23 1 26 5 24 1 27 6 25 1 28 6 26 1 29 9 27 1 30 11 28 1 31 16 29 1 32 17 30 1 33 18 31 1 34 19 32 1 35 20 33 1 @SUBSTRUCTURE 1 noname 1