@MOLECULE DB01004 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 0.2925 -2.1602 -2.1444 O.2 1 noname -0.2752 2 C1 -0.1348 -1.0383 -1.7961 C.2 1 noname 0.0884 3 N1 -1.4747 -0.7602 -1.7647 N.3 1 noname 0.0507 4 C2 0.7447 0.0042 -1.4155 C.2 1 noname 0.0951 5 C3 -2.0044 0.4501 -1.3725 C.2 1 noname -0.0772 6 N2 2.0759 0.0499 -1.2750 N.2 1 noname -0.1982 7 C4 0.2084 1.2414 -1.0546 C.2 1 noname 0.0388 8 N3 -1.1463 1.4628 -1.0241 N.2 1 noname -0.2037 9 N4 -3.3311 0.6344 -1.3321 N.3 1 noname -0.1233 10 C5 2.3639 1.3111 -0.8846 C.2 1 noname -0.0212 11 N5 1.2423 2.0579 -0.7711 N.3 1 noname 0.0241 12 C6 1.1689 3.4227 -0.4245 C.3 1 noname 0.1194 13 O2 0.5564 4.1471 -1.4810 O.3 1 noname -0.3544 14 C7 0.4825 5.5216 -1.1319 C.3 1 noname 0.1058 15 C8 -0.1775 6.3022 -2.2702 C.3 1 noname 0.0718 16 C9 -0.3477 5.6799 0.1435 C.3 1 noname 0.0718 17 O3 0.5930 6.1553 -3.4539 O.3 1 noname -0.3934 18 O4 -0.4216 7.0543 0.4926 O.3 1 noname -0.3934 19 H1 -2.1106 -1.4919 -2.0479 H 1 noname 0.1400 20 H2 -3.7107 1.5702 -1.3168 H 1 noname 0.1268 21 H3 -3.9514 -0.1625 -1.3168 H 1 noname 0.1268 22 H4 3.3709 1.6786 -0.6867 H 1 noname 0.1016 23 H5 0.5021 3.4913 0.4351 H 1 noname 0.0785 24 H6 2.1954 3.7812 -0.3479 H 1 noname 0.0785 25 H7 1.5138 5.8387 -0.9774 H 1 noname 0.0652 26 H8 -1.1375 5.8343 -2.4883 H 1 noname 0.0591 27 H9 -0.1318 7.3628 -2.0233 H 1 noname 0.0591 28 H10 -1.3718 5.3814 -0.0810 H 1 noname 0.0591 29 H11 0.1929 5.2011 0.9600 H 1 noname 0.0591 30 H12 0.7156 5.2219 -3.6422 H 1 noname 0.2101 31 H13 -0.4263 7.1418 1.4486 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 8 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 3 19 1 21 9 20 1 22 9 21 1 23 10 22 1 24 12 23 1 25 12 24 1 26 14 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 17 30 1 32 18 31 1 @SUBSTRUCTURE 1 noname 1