@MOLECULE DB03125 40 41 1 SMALL USER_CHARGES @ATOM 1 O1 0.2214 1.3131 -0.2431 O.3 1 noname -0.2581 2 C1 0.4961 0.2210 -0.9876 C.2 1 noname 0.0458 3 C2 1.4174 2.0440 -0.0156 C.3 1 noname 0.0425 4 C3 0.8445 -1.0084 -0.3187 C.2 1 noname 0.0330 5 C4 0.4313 0.3232 -2.4248 C.2 1 noname 0.0330 6 O2 0.8638 -1.0795 1.0293 O.3 1 noname -0.2655 7 C5 1.1694 -2.1515 -1.1168 C.2 1 noname -0.0314 8 O3 0.0695 1.4802 -3.0190 O.3 1 noname -0.2655 9 C6 0.7594 -0.8300 -3.2068 C.2 1 noname -0.0314 10 C7 -0.4174 -1.4699 1.5010 C.3 1 noname 0.0424 11 C8 1.1496 -2.0389 -2.5447 C.2 1 noname -0.0477 12 C9 -1.3391 1.5006 -3.1969 C.3 1 noname 0.0424 13 C10 1.7228 -3.1354 -3.3505 C.3 1 noname 0.0597 14 C11 3.1988 -3.0313 -3.5743 C.2 1 noname 0.0166 15 C12 3.8663 -4.0236 -4.3327 C.2 1 noname 0.0590 16 C13 4.0432 -1.9924 -3.0830 C.2 1 noname 0.1379 17 N1 5.2171 -3.9672 -4.5620 N.2 1 noname -0.1978 18 N2 3.1601 -5.0436 -4.8390 N.3 1 noname -0.1103 19 N3 5.3859 -1.9616 -3.3270 N.2 1 noname -0.1016 20 C14 5.9848 -2.9437 -4.0655 C.2 1 noname 0.2036 21 N4 7.3033 -2.9075 -4.3014 N.3 1 noname -0.0290 22 H1 1.5829 2.1452 1.0570 H 1 noname 0.0535 23 H2 2.2577 1.5146 -0.4646 H 1 noname 0.0535 24 H3 1.3295 3.0334 -0.4646 H 1 noname 0.0535 25 H4 1.4292 -3.0977 -0.6421 H 1 noname 0.0654 26 H5 0.7125 -0.7881 -4.2950 H 1 noname 0.0654 27 H6 -0.4186 -1.4702 2.5910 H 1 noname 0.0535 28 H7 -1.1679 -0.7682 1.1371 H 1 noname 0.0535 29 H8 -0.6491 -2.4708 1.1371 H 1 noname 0.0535 30 H9 -1.8283 1.5077 -2.2229 H 1 noname 0.0535 31 H10 -1.6223 2.3948 -3.7522 H 1 noname 0.0535 32 H11 -1.6481 0.6150 -3.7522 H 1 noname 0.0535 33 H12 1.5718 -4.0393 -2.7603 H 1 noname 0.0369 34 H13 1.2629 -3.0439 -4.3345 H 1 noname 0.0369 35 H14 3.6389 -1.1745 -2.4866 H 1 noname 0.1267 36 H15 2.1748 -4.9301 -5.0299 H 1 noname 0.1258 37 H16 3.6130 -5.9259 -5.0299 H 1 noname 0.1258 38 H17 5.9422 -1.2041 -2.9572 H 1 noname 0.2956 39 H18 7.8242 -3.7683 -4.3903 H 1 noname 0.1314 40 H19 7.7763 -2.0196 -4.3903 H 1 noname 0.1314 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 2 9 6 10 1 10 7 11 2 11 8 12 1 12 9 11 1 13 11 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 15 18 1 19 16 19 2 20 17 20 2 21 19 20 1 22 20 21 1 23 3 22 1 24 3 23 1 25 3 24 1 26 7 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 10 29 1 31 12 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 16 35 1 37 18 36 1 38 18 37 1 39 19 38 1 40 21 39 1 41 21 40 1 @SUBSTRUCTURE 1 noname 1