@MOLECULE DB01843 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 2.4749 -0.3647 1.4191 O.2 1 noname -0.2593 2 C1 1.7214 -0.5287 0.4352 C.2 1 noname 0.1266 3 N1 1.8992 -1.3739 -0.6757 N.3 1 noname 0.0509 4 C2 0.3711 0.1428 0.1389 C.3 1 noname 0.2678 5 N2 2.8130 -2.3538 -0.7508 N.3 1 noname -0.1661 6 C3 1.0531 -1.0738 -1.6231 C.2 1 noname 0.0128 7 O2 -0.6411 -0.5602 0.9164 O.3 1 noname -0.3353 8 N3 0.2152 -0.2172 -1.1855 N.2 1 noname -0.1765 9 C4 0.3744 1.7062 0.1721 C.3 1 noname 0.1412 10 O3 1.0628 -1.5778 -2.8431 O.3 1 noname -0.2436 11 C5 -1.1311 0.0487 2.1323 C.3 1 noname 0.1127 12 O4 1.3713 2.1584 1.0766 O.3 1 noname -0.3845 13 C6 -1.0043 2.2168 0.6304 C.3 1 noname 0.1138 14 C7 -1.5634 1.5291 1.9172 C.3 1 noname 0.1112 15 C8 -2.3182 -0.7571 2.6637 C.3 1 noname 0.0722 16 O5 -1.9391 2.0709 -0.4285 O.3 1 noname -0.3873 17 O6 -1.2066 2.2968 3.0573 O.3 1 noname -0.3874 18 O7 -1.9036 -2.0880 2.9345 O.3 1 noname -0.3934 19 H1 2.5172 -3.3191 -0.7790 H 1 noname 0.1385 20 H2 3.7966 -2.1260 -0.7790 H 1 noname 0.1385 21 H3 0.6526 2.1402 -0.7884 H 1 noname 0.0686 22 H4 1.0624 -2.5365 -2.7933 H 1 noname 0.2210 23 H5 -0.2795 -0.0008 2.8108 H 1 noname 0.0657 24 H6 1.0709 2.0221 1.9781 H 1 noname 0.2108 25 H7 -0.9124 3.2873 0.8140 H 1 noname 0.0658 26 H8 -2.6518 1.5493 1.8620 H 1 noname 0.0657 27 H9 -2.6047 -0.3397 3.6290 H 1 noname 0.0591 28 H10 -3.0554 -0.8391 1.8649 H 1 noname 0.0591 29 H11 -2.0882 1.1378 -0.5974 H 1 noname 0.2106 30 H12 -0.9800 1.7084 3.7812 H 1 noname 0.2106 31 H13 -1.8615 -2.2231 3.8840 H 1 noname 0.2101 @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 1 8 4 9 1 9 6 10 1 10 6 8 2 11 7 11 1 12 9 12 1 13 9 13 1 14 11 14 1 15 11 15 1 16 13 16 1 17 13 14 1 18 14 17 1 19 15 18 1 20 5 19 1 21 5 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 18 31 1 @SUBSTRUCTURE 1 noname 1