@MOLECULE HT2LIG000618 29 30 1 SMALL USER_CHARGES @ATOM 1 C1 3.3831 -2.6067 2.6595 C.3 1 UNK 0.0000 2 N2 2.4455 -1.5806 2.1875 N.pl3 1 UNK 0.0000 3 C3 2.6998 -0.2266 2.7061 C.3 1 UNK 0.0000 4 C4 1.4219 -1.8804 1.3227 C.2 1 UNK 0.0000 5 S5 1.1375 -3.3958 0.6627 S.2 1 UNK 0.0000 6 N6 0.6520 -0.7850 1.0807 N.pl3 1 UNK 0.0000 7 N7 -0.4729 -0.7588 0.3144 N.2 1 UNK 0.0000 8 C8 -1.1007 0.3582 0.1959 C.2 1 UNK 0.0000 9 C9 -2.3108 0.4810 -0.5663 C.2 1 UNK 0.0000 10 N10 -2.8876 -0.5590 -1.1877 N.2 1 UNK 0.0000 11 C11 -4.0474 -0.1475 -1.8286 C.ar 1 UNK 0.0000 12 C12 -4.9261 -0.9567 -2.5784 C.ar 1 UNK 0.0000 13 C13 -6.0806 -0.4212 -3.1821 C.ar 1 UNK 0.0000 14 C14 -6.3759 0.9481 -3.0439 C.ar 1 UNK 0.0000 15 C15 -5.5174 1.7824 -2.3026 C.ar 1 UNK 0.0000 16 C16 -4.3672 1.2364 -1.7026 C.ar 1 UNK 0.0000 17 S17 -3.1363 2.0379 -0.7293 S.3 1 UNK 0.0000 18 H18 3.9297 -3.0403 1.8204 H 1 UNK 0.0000 19 H19 2.8449 -3.4116 3.1641 H 1 UNK 0.0000 20 H20 4.1178 -2.2176 3.3639 H 1 UNK 0.0000 21 H21 2.8573 0.4827 1.8929 H 1 UNK 0.0000 22 H22 3.5928 -0.1904 3.3304 H 1 UNK 0.0000 23 H23 1.8678 0.1175 3.3227 H 1 UNK 0.0000 24 H24 0.9169 0.0771 1.5282 H 1 UNK 0.0000 25 H25 -0.7219 1.2565 0.6864 H 1 UNK 0.0000 26 H26 -4.6958 -2.0060 -2.6813 H 1 UNK 0.0000 27 H27 -6.7390 -1.0634 -3.7511 H 1 UNK 0.0000 28 H28 -7.2638 1.3562 -3.5087 H 1 UNK 0.0000 29 H29 -5.7368 2.8339 -2.1917 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 3 21 1 8 3 22 1 9 3 23 1 10 4 5 2 11 4 6 1 12 6 7 1 13 6 24 1 14 7 8 2 15 8 9 1 16 8 25 1 17 9 17 1 18 9 10 2 19 10 11 1 20 11 16 ar 21 11 12 ar 22 12 13 ar 23 12 26 1 24 13 14 ar 25 13 27 1 26 14 15 ar 27 14 28 1 28 15 16 ar 29 15 29 1 30 16 17 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT