@MOLECULE HT2LIG000789 27 28 1 SMALL USER_CHARGES @ATOM 1 O1 5.8639 -4.4711 -4.3182 O.2 1 UNK 0.0000 2 C2 6.8531 -4.3859 -5.0506 C.2 1 UNK 0.0000 3 N3 6.7322 -4.1584 -6.3764 N.am 1 UNK 0.0000 4 C4 5.5663 -4.0730 -7.1846 C.ar 1 UNK 0.0000 5 C5 5.7227 -4.3337 -8.5632 C.ar 1 UNK 0.0000 6 C6 4.6174 -4.2710 -9.4332 C.ar 1 UNK 0.0000 7 C7 3.3458 -3.9337 -8.9341 C.ar 1 UNK 0.0000 8 C8 3.1843 -3.6499 -7.5646 C.ar 1 UNK 0.0000 9 C9 4.2885 -3.7130 -6.6921 C.ar 1 UNK 0.0000 10 C10 8.2289 -4.5369 -4.5145 C.ar 1 UNK 0.0000 11 C11 9.4086 -4.4398 -5.4110 C.ar 1 UNK 0.0000 12 O12 9.3941 -4.2256 -6.6264 O.2 1 UNK 0.0000 13 N13 10.6048 -4.6157 -4.8001 N.pl3 1 UNK 0.0000 14 C14 10.8568 -4.8718 -3.4860 C.ar 1 UNK 0.0000 15 S15 12.3856 -5.0797 -2.8929 S.2 1 UNK 0.0000 16 N16 9.7496 -4.9452 -2.7073 N.pl3 1 UNK 0.0000 17 C17 8.4598 -4.7875 -3.2012 C.ar 1 UNK 0.0000 18 O18 7.5515 -4.9247 -2.2215 O.3 1 UNK 0.0000 19 H19 7.6122 -4.1329 -6.8845 H 1 UNK 0.0000 20 H20 6.6916 -4.5949 -8.9654 H 1 UNK 0.0000 21 H21 4.7457 -4.4832 -10.4848 H 1 UNK 0.0000 22 H22 2.4960 -3.8875 -9.6007 H 1 UNK 0.0000 23 H23 2.2107 -3.3811 -7.1801 H 1 UNK 0.0000 24 H24 4.1306 -3.4750 -5.6512 H 1 UNK 0.0000 25 H25 11.4159 -4.5582 -5.3969 H 1 UNK 0.0000 26 H26 9.8674 -5.1372 -1.7203 H 1 UNK 0.0000 27 H27 6.6894 -4.8084 -2.6154 H 1 UNK 0.0000 @BOND 1 1 2 2 2 2 3 am BACKBONE|DICT|INTERRES 3 2 10 1 4 3 4 1 5 3 19 1 6 4 9 ar 7 4 5 ar 8 5 6 ar 9 5 20 1 10 6 7 ar 11 6 21 1 12 7 8 ar 13 7 22 1 14 8 9 ar 15 8 23 1 16 9 24 1 17 10 17 ar 18 10 11 ar 19 11 12 2 20 11 13 ar 21 13 14 ar 22 13 25 1 23 14 15 2 24 14 16 ar 25 16 17 ar 26 16 26 1 27 17 18 1 28 18 27 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT