@MOLECULE HT2LIG000779 29 29 1 SMALL USER_CHARGES @ATOM 1 C1 1.8476 -3.5516 3.3537 C.3 1 UNK 0.0000 2 C2 1.1322 -3.7860 2.0194 C.3 1 UNK 0.0000 3 N3 2.0053 -3.4536 0.8954 N.pl3 1 UNK 0.0000 4 C4 1.6053 -3.4237 -0.4005 C.2 1 UNK 0.0000 5 S5 0.0673 -3.7975 -0.9450 S.2 1 UNK 0.0000 6 N6 2.6472 -3.0378 -1.1806 N.pl3 1 UNK 0.0000 7 N7 2.5548 -2.7785 -2.5125 N.2 1 UNK 0.0000 8 C8 3.5875 -2.4299 -3.2072 C.2 1 UNK 0.0000 9 C9 4.9879 -2.3340 -2.6279 C.3 1 UNK 0.0000 10 C10 3.3986 -2.0948 -4.6438 C.ar 1 UNK 0.0000 11 C11 2.1257 -2.1728 -5.2544 C.ar 1 UNK 0.0000 12 C12 1.9862 -1.8290 -6.6080 C.ar 1 UNK 0.0000 13 C13 3.1247 -1.4171 -7.3168 C.ar 1 UNK 0.0000 14 C14 4.3517 -1.3695 -6.6381 C.ar 1 UNK 0.0000 15 N15 4.4887 -1.6974 -5.3398 N.ar 1 UNK 0.0000 16 H16 2.7372 -4.1746 3.4496 H 1 UNK 0.0000 17 H17 2.1463 -2.5087 3.4659 H 1 UNK 0.0000 18 H18 1.1868 -3.7925 4.1869 H 1 UNK 0.0000 19 H19 0.2293 -3.1732 1.9818 H 1 UNK 0.0000 20 H20 0.8164 -4.8277 1.9385 H 1 UNK 0.0000 21 H21 2.9565 -3.2125 1.1184 H 1 UNK 0.0000 22 H22 3.5533 -2.8737 -0.7746 H 1 UNK 0.0000 23 H23 5.6662 -2.9792 -3.1862 H 1 UNK 0.0000 24 H24 5.3629 -1.3150 -2.7206 H 1 UNK 0.0000 25 H25 5.0695 -2.6181 -1.5819 H 1 UNK 0.0000 26 H26 1.2571 -2.4898 -4.6925 H 1 UNK 0.0000 27 H27 1.0213 -1.8781 -7.0919 H 1 UNK 0.0000 28 H28 3.0606 -1.1423 -8.3590 H 1 UNK 0.0000 29 H29 5.2490 -1.0559 -7.1512 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 20 1 8 3 4 1 9 3 21 1 10 4 5 2 11 4 6 1 12 6 7 1 13 6 22 1 14 7 8 2 15 8 9 1 16 8 10 1 17 9 23 1 18 9 24 1 19 9 25 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 26 1 24 12 13 ar 25 12 27 1 26 13 14 ar 27 13 28 1 28 14 15 ar 29 14 29 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT