@MOLECULE DB04440 30 32 1 SMALL USER_CHARGES @ATOM 1 O1 3.7853 -0.1712 0.4906 O.3 1 noname -0.3483 2 C1 2.4330 -0.1261 0.0645 C.3 1 noname 0.1590 3 C2 4.2015 -1.4409 0.0345 C.3 1 noname 0.1117 4 N1 1.7818 1.0257 0.5776 N.3 1 noname 0.0148 5 C3 1.8245 -1.4498 0.5121 C.3 1 noname 0.1258 6 C4 3.0089 -2.3781 0.2536 C.3 1 noname 0.1126 7 C5 5.3878 -1.9204 0.8733 C.3 1 noname 0.0722 8 C6 1.6603 1.3742 1.8704 C.2 1 noname 0.1088 9 C7 1.2478 2.0041 -0.1843 C.2 1 noname -0.0349 10 O2 0.7540 -1.7957 -0.3544 O.3 1 noname -0.3857 11 O3 2.7730 -3.1283 -0.9288 O.3 1 noname -0.3873 12 O4 6.4598 -0.9977 0.7482 O.3 1 noname -0.3934 13 N2 2.0366 0.7158 3.0062 N.2 1 noname -0.2056 14 C8 1.0490 2.6281 1.8704 C.2 1 noname 0.0689 15 N3 0.7876 2.9982 0.6131 N.2 1 noname -0.2135 16 C9 1.8253 1.3152 4.2179 C.2 1 noname 0.0534 17 C10 0.8388 3.2464 3.1236 C.2 1 noname 0.0537 18 N4 1.2448 2.5580 4.2415 N.2 1 noname -0.2401 19 H1 2.3614 0.0419 -1.0101 H 1 noname 0.0853 20 H2 4.4933 -1.3393 -1.0108 H 1 noname 0.0656 21 H3 1.3697 -1.4809 1.5022 H 1 noname 0.0674 22 H4 3.1628 -3.1318 1.0258 H 1 noname 0.0657 23 H5 5.0953 -1.8857 1.9228 H 1 noname 0.0591 24 H6 5.7534 -2.8514 0.4400 H 1 noname 0.0591 25 H7 1.1963 1.9931 -1.2730 H 1 noname 0.1016 26 H8 -0.0127 -2.0434 0.1674 H 1 noname 0.2107 27 H9 2.8134 -4.0658 -0.7263 H 1 noname 0.2106 28 H10 6.7619 -0.7377 1.6215 H 1 noname 0.2101 29 H11 2.1127 0.8145 5.1425 H 1 noname 0.1062 30 H12 0.3759 4.2280 3.2251 H 1 noname 0.0864 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 6 1 11 6 11 1 12 7 12 1 13 8 13 2 14 8 14 1 15 9 15 2 16 13 16 1 17 14 17 2 18 14 15 1 19 16 18 2 20 17 18 1 21 2 19 1 22 3 20 1 23 5 21 1 24 6 22 1 25 7 23 1 26 7 24 1 27 9 25 1 28 10 26 1 29 11 27 1 30 12 28 1 31 16 29 1 32 17 30 1 @SUBSTRUCTURE 1 noname 1