@MOLECULE DB07038 33 34 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2003 -1.2183 -1.8011 O.2 1 noname -0.2587 2 C1 -0.1943 -1.2417 -1.0596 C.2 1 noname 0.0842 3 O2 0.6556 -2.2894 -1.1078 O.3 1 noname -0.2184 4 C2 0.0492 -0.1889 -0.1852 C.2 1 noname -0.0176 5 C3 1.2037 -0.2117 0.6684 C.2 1 noname 0.0168 6 C4 -0.8459 0.9196 -0.1310 C.2 1 noname -0.0102 7 N1 2.2233 -1.0691 0.3642 N.3 1 noname -0.1315 8 C5 1.3917 0.7986 1.6868 C.2 1 noname -0.0522 9 C6 -0.5850 1.9741 0.8077 C.2 1 noname -0.0750 10 C7 3.2164 -0.6876 -0.6352 C.3 1 noname 0.0114 11 C8 0.5044 1.9106 1.7359 C.2 1 noname -0.0386 12 C9 4.1644 -1.8731 -1.0660 C.3 1 noname -0.0374 13 C10 3.9446 0.6507 -0.2205 C.3 1 noname -0.0374 14 C11 5.6793 -1.5265 -1.2666 C.3 1 noname -0.0518 15 C12 5.2318 0.3885 0.5942 C.3 1 noname -0.0518 16 C13 6.2362 -0.4786 -0.2370 C.3 1 noname -0.0532 17 H1 0.8775 -2.5629 -0.2148 H 1 noname 0.2216 18 H2 -1.7109 0.9601 -0.7930 H 1 noname 0.0631 19 H3 2.2421 -1.9498 0.8583 H 1 noname 0.1284 20 H4 2.1994 0.7221 2.4147 H 1 noname 0.0639 21 H5 -1.2340 2.8498 0.8160 H 1 noname 0.0622 22 H6 2.6056 -0.4831 -1.5145 H 1 noname 0.0468 23 H7 0.6566 2.7001 2.4718 H 1 noname 0.0623 24 H8 4.1426 -2.5769 -0.2340 H 1 noname 0.0282 25 H9 3.8117 -2.1816 -2.0501 H 1 noname 0.0282 26 H10 4.2707 1.1266 -1.1453 H 1 noname 0.0282 27 H11 3.2686 1.1763 0.4540 H 1 noname 0.0282 28 H12 6.2226 -2.4515 -1.0737 H 1 noname 0.0267 29 H13 5.7466 -1.0485 -2.2439 H 1 noname 0.0267 30 H14 5.7032 1.3597 0.7444 H 1 noname 0.0267 31 H15 4.9340 -0.2116 1.4541 H 1 noname 0.0267 32 H16 6.7638 -1.0753 0.5071 H 1 noname 0.0266 33 H17 6.7829 0.2426 -0.8445 H 1 noname 0.0266 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 7 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 10 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 15 16 1 18 3 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 16 33 1 @SUBSTRUCTURE 1 noname 1