@MOLECULE DB03721 40 40 1 SMALL USER_CHARGES @ATOM 1 O1 1.2342 -1.9488 2.6630 O.2 1 noname -0.2335 2 C1 0.7459 -1.9229 1.5126 C.2 1 noname 0.1662 3 O2 0.2697 -3.0567 0.9558 O.3 1 noname -0.2014 4 C2 0.6882 -0.6132 0.7399 C.3 1 noname 0.2572 5 O3 2.0273 -0.0673 0.5439 O.3 1 noname -0.3337 6 O4 -0.1446 0.2579 1.5070 O.3 1 noname -0.3575 7 C3 0.0337 -0.9548 -0.6276 C.3 1 noname 0.0393 8 C4 2.0619 1.1983 -0.1972 C.3 1 noname 0.1083 9 C5 0.0055 0.3352 -1.4902 C.3 1 noname 0.0781 10 C6 1.3857 1.0401 -1.5855 C.3 1 noname 0.0692 11 C7 1.3336 2.2789 0.6045 C.3 1 noname 0.1101 12 O5 -0.9519 1.2392 -0.9586 O.3 1 noname -0.3910 13 N1 2.2319 0.3030 -2.4391 N.3 1 noname -0.0755 14 O6 1.9736 2.4483 1.8607 O.3 1 noname -0.3874 15 C8 1.3696 3.5988 -0.1684 C.3 1 noname 0.1056 16 C9 2.6755 0.8505 -3.5789 C.2 1 noname 0.0379 17 O7 0.6937 4.6017 0.5758 O.3 1 noname -0.3878 18 C10 2.8235 4.0207 -0.3896 C.3 1 noname 0.0718 19 O8 3.4256 0.1970 -4.3357 O.2 1 noname -0.2975 20 C11 2.2825 2.2103 -3.9369 C.3 1 noname 0.0095 21 O9 2.8569 5.2458 -1.1070 O.3 1 noname -0.3934 22 H1 0.0123 -3.6697 1.6482 H 1 noname 0.2215 23 H2 0.0047 0.1017 2.4424 H 1 noname 0.2141 24 H3 0.6947 -1.6605 -1.1308 H 1 noname 0.0355 25 H4 -1.0025 -1.2269 -0.4268 H 1 noname 0.0355 26 H5 3.1164 1.4498 -0.3106 H 1 noname 0.0650 27 H6 -0.3429 0.0891 -2.4933 H 1 noname 0.0619 28 H7 1.2780 2.0138 -2.0633 H 1 noname 0.0524 29 H8 0.3110 1.9812 0.8365 H 1 noname 0.0656 30 H9 -0.9213 1.2103 0.0004 H 1 noname 0.2105 31 H10 2.5275 -0.6397 -2.2291 H 1 noname 0.1315 32 H11 2.1669 1.5879 2.2401 H 1 noname 0.2106 33 H12 0.8293 3.5224 -1.1120 H 1 noname 0.0652 34 H13 0.8064 4.4343 1.5143 H 1 noname 0.2106 35 H14 3.2628 4.2414 0.5832 H 1 noname 0.0591 36 H15 3.2920 3.2869 -1.0454 H 1 noname 0.0591 37 H16 2.1147 2.7907 -3.0297 H 1 noname 0.0324 38 H17 3.0746 2.6747 -4.5241 H 1 noname 0.0324 39 H18 1.3647 2.1805 -4.5241 H 1 noname 0.0324 40 H19 2.8770 5.9789 -0.4875 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 4 7 1 7 8 5 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 1 12 9 10 1 13 10 13 1 14 11 14 1 15 11 15 1 16 13 16 1 17 15 17 1 18 15 18 1 19 16 19 2 20 16 20 1 21 18 21 1 22 3 22 1 23 6 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 9 27 1 28 10 28 1 29 11 29 1 30 12 30 1 31 13 31 1 32 14 32 1 33 15 33 1 34 17 34 1 35 18 35 1 36 18 36 1 37 20 37 1 38 20 38 1 39 20 39 1 40 21 40 1 @SUBSTRUCTURE 1 noname 1