@MOLECULE HT2LIG000786 23 23 1 SMALL USER_CHARGES @ATOM 1 C1 4.5642 -5.2932 0.3351 C.3 1 UNK 0.0000 2 N2 5.3574 -4.9109 -0.8318 N.pl3 1 UNK 0.0000 3 C3 4.8501 -4.7654 -2.0823 C.2 1 UNK 0.0000 4 S4 3.2439 -4.9867 -2.4943 S.2 1 UNK 0.0000 5 N5 5.8493 -4.4183 -2.9342 N.pl3 1 UNK 0.0000 6 N6 5.6863 -4.1945 -4.2659 N.2 1 UNK 0.0000 7 C7 6.7298 -3.9069 -4.9623 C.2 1 UNK 0.0000 8 C8 6.6780 -3.6444 -6.4145 C.ar 1 UNK 0.0000 9 C9 7.8763 -3.3687 -7.1062 C.ar 1 UNK 0.0000 10 C10 7.8241 -3.1224 -8.4892 C.ar 1 UNK 0.0000 11 C11 6.5781 -3.1584 -9.1348 C.ar 1 UNK 0.0000 12 C12 5.4353 -3.4396 -8.3689 C.ar 1 UNK 0.0000 13 N13 5.4841 -3.6753 -7.0466 N.ar 1 UNK 0.0000 14 H14 4.1218 -6.2813 0.1959 H 1 UNK 0.0000 15 H15 3.7581 -4.5781 0.5108 H 1 UNK 0.0000 16 H16 5.1905 -5.3237 1.2267 H 1 UNK 0.0000 17 H17 6.3398 -4.7538 -0.6777 H 1 UNK 0.0000 18 H18 6.7896 -4.3158 -2.5908 H 1 UNK 0.0000 19 H19 7.7063 -3.8517 -4.4804 H 1 UNK 0.0000 20 H20 8.8255 -3.3466 -6.5920 H 1 UNK 0.0000 21 H21 8.7248 -2.9102 -9.0466 H 1 UNK 0.0000 22 H22 6.4930 -2.9754 -10.1955 H 1 UNK 0.0000 23 H23 4.4583 -3.4757 -8.8286 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 3 4 2 8 3 5 1 9 5 6 1 10 5 18 1 11 6 7 2 12 7 8 1 13 7 19 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 20 1 18 10 11 ar 19 10 21 1 20 11 12 ar 21 11 22 1 22 12 13 ar 23 12 23 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT