@MOLECULE HT2LIG000240 30 32 1 SMALL USER_CHARGES @ATOM 1 C1 -3.7954 4.7442 -0.6043 C.3 1 UNK 0.0000 2 C2 -3.3940 3.5169 0.2210 C.3 1 UNK 0.0000 3 C3 -1.8957 3.1885 0.1005 C.3 1 UNK 0.0000 4 C4 -1.4314 2.0197 0.9904 C.3 1 UNK 0.0000 5 N5 -1.9955 0.7438 0.5914 N.pl3 1 UNK 0.0000 6 N6 -1.3831 -0.0662 -0.3047 N.2 1 UNK 0.0000 7 C7 -2.2010 -1.0906 -0.3872 C.ar 1 UNK 0.0000 8 C8 -2.0374 -2.2879 -1.2067 C.2 1 UNK 0.0000 9 O9 -1.0751 -2.4918 -1.9446 O.2 1 UNK 0.0000 10 C10 -3.1525 -3.2626 -1.0701 C.ar 1 UNK 0.0000 11 C11 -3.1270 -4.4704 -1.7952 C.ar 1 UNK 0.0000 12 N12 -4.1161 -5.3885 -1.7089 N.ar 1 UNK 0.0000 13 N13 -5.1728 -5.1745 -0.9172 N.ar 1 UNK 0.0000 14 C14 -5.2651 -4.0382 -0.1896 C.ar 1 UNK 0.0000 15 C15 -4.2748 -3.0368 -0.2239 C.ar 1 UNK 0.0000 16 C16 -4.4255 -1.8094 0.6026 C.2 1 UNK 0.0000 17 O17 -5.4017 -1.6228 1.3265 O.2 1 UNK 0.0000 18 C18 -3.3163 -0.8701 0.4662 C.ar 1 UNK 0.0000 19 N19 -3.1713 0.2815 1.0806 N.2 1 UNK 0.0000 20 H20 -4.8587 4.9571 -0.4867 H 1 UNK 0.0000 21 H21 -3.6037 4.5889 -1.6666 H 1 UNK 0.0000 22 H22 -3.2443 5.6307 -0.2888 H 1 UNK 0.0000 23 H23 -3.6483 3.6934 1.2670 H 1 UNK 0.0000 24 H24 -3.9920 2.6632 -0.0992 H 1 UNK 0.0000 25 H25 -1.3156 4.0738 0.3636 H 1 UNK 0.0000 26 H26 -1.6522 2.9660 -0.9394 H 1 UNK 0.0000 27 H27 -1.6895 2.2057 2.0335 H 1 UNK 0.0000 28 H28 -0.3442 1.9369 0.9510 H 1 UNK 0.0000 29 H29 -2.3099 -4.7195 -2.4563 H 1 UNK 0.0000 30 H30 -6.1487 -3.9438 0.4242 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 19 ar 15 5 6 ar 16 6 7 ar 17 7 18 ar 18 7 8 1 19 8 9 2 20 8 10 1 21 10 15 ar 22 10 11 ar 23 11 12 ar 24 11 29 1 25 12 13 ar 26 13 14 ar 27 14 15 ar 28 14 30 1 29 15 16 1 30 16 17 2 31 16 18 1 32 18 19 ar @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT