@MOLECULE DB02020 28 30 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5231 3.5740 0.0642 O.2 1 noname -0.2865 2 C1 -0.0022 2.4572 -0.1451 C.2 1 noname 0.0595 3 N1 1.3829 2.3228 -0.6791 N.3 1 noname 0.0858 4 C2 -0.7277 1.1925 0.1241 C.2 1 noname 0.0127 5 C3 2.1552 1.0618 -0.4608 C.2 1 noname 0.0595 6 C4 1.9669 3.3894 -1.3928 C.3 1 noname 0.1003 7 C5 -0.0505 -0.0677 0.0632 C.2 1 noname 0.0281 8 C6 -2.1058 1.2392 0.4681 C.2 1 noname -0.0100 9 O2 3.4044 1.0378 -0.4993 O.2 1 noname -0.2865 10 C7 1.3590 -0.1548 -0.1969 C.2 1 noname 0.0127 11 C8 1.6659 3.2463 -2.8143 C.2 1 noname 0.1427 12 C9 -0.8022 -1.2842 0.2927 C.2 1 noname -0.0148 13 C10 -2.8190 0.0450 0.7696 C.2 1 noname -0.0406 14 C11 1.9906 -1.4260 -0.2610 C.2 1 noname -0.0100 15 O3 2.5959 3.1333 -3.6418 O.2 1 noname -0.2503 16 O4 0.3831 3.2360 -3.2349 O.3 1 noname -0.2146 17 C12 -2.1680 -1.2132 0.6727 C.2 1 noname -0.0274 18 C13 -0.1549 -2.5422 0.1929 C.2 1 noname -0.0274 19 C14 1.2317 -2.6066 -0.0905 C.2 1 noname -0.0406 20 H1 1.4709 4.2954 -1.0446 H 1 noname 0.0549 21 H2 3.0450 3.2789 -1.2757 H 1 noname 0.0549 22 H3 -2.6204 2.1995 0.5011 H 1 noname 0.0630 23 H4 -3.8642 0.0941 1.0748 H 1 noname 0.0623 24 H5 3.0632 -1.4959 -0.4419 H 1 noname 0.0630 25 H6 -0.2029 3.2314 -2.4746 H 1 noname 0.2213 26 H7 -2.7189 -2.1281 0.8909 H 1 noname 0.0629 27 H8 -0.7239 -3.4611 0.3342 H 1 noname 0.0629 28 H9 1.7209 -3.5767 -0.1784 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 1 11 7 12 1 12 7 10 2 13 8 13 1 14 10 14 1 15 11 15 2 16 11 16 1 17 12 17 1 18 12 18 2 19 13 17 2 20 14 19 2 21 18 19 1 22 6 20 1 23 6 21 1 24 8 22 1 25 13 23 1 26 14 24 1 27 16 25 1 28 17 26 1 29 18 27 1 30 19 28 1 @SUBSTRUCTURE 1 noname 1