@MOLECULE HT2LIG000613 31 32 1 SMALL USER_CHARGES @ATOM 1 C1 3.1280 -3.1188 1.6096 C.3 1 UNK 0.0000 2 N2 1.9933 -2.2281 1.3403 N.pl3 1 UNK 0.0000 3 C3 2.0881 -0.9077 1.9803 C.3 1 UNK 0.0000 4 C4 0.8874 -2.6485 0.6465 C.2 1 UNK 0.0000 5 S5 0.5793 -4.2346 0.1995 S.2 1 UNK 0.0000 6 N6 0.1016 -1.5941 0.2986 N.pl3 1 UNK 0.0000 7 N7 -1.0501 -1.6703 -0.4215 N.2 1 UNK 0.0000 8 C8 -1.6602 -0.5723 -0.6947 C.2 1 UNK 0.0000 9 C9 -2.9067 -0.5448 -1.4736 C.ar 1 UNK 0.0000 10 C10 -3.4941 -1.7281 -1.9844 C.ar 1 UNK 0.0000 11 N11 -4.6407 -1.7093 -2.7011 N.ar 1 UNK 0.0000 12 C12 -5.2163 -0.5032 -2.9157 C.ar 1 UNK 0.0000 13 C13 -6.4116 -0.4210 -3.6570 C.ar 1 UNK 0.0000 14 C14 -7.0337 0.8192 -3.8970 C.ar 1 UNK 0.0000 15 C15 -6.4576 1.9987 -3.3915 C.ar 1 UNK 0.0000 16 C16 -5.2629 1.9316 -2.6489 C.ar 1 UNK 0.0000 17 C17 -4.6289 0.6969 -2.4011 C.ar 1 UNK 0.0000 18 N18 -3.4788 0.6643 -1.6847 N.ar 1 UNK 0.0000 19 H19 3.4492 -3.6284 0.6987 H 1 UNK 0.0000 20 H20 2.8534 -3.8781 2.3438 H 1 UNK 0.0000 21 H21 3.9944 -2.5780 1.9920 H 1 UNK 0.0000 22 H22 2.8742 -0.8877 2.7365 H 1 UNK 0.0000 23 H23 2.3208 -0.1385 1.2433 H 1 UNK 0.0000 24 H24 1.1605 -0.6443 2.4918 H 1 UNK 0.0000 25 H25 0.3980 -0.6737 0.5823 H 1 UNK 0.0000 26 H26 -1.2584 0.3828 -0.3523 H 1 UNK 0.0000 27 H27 -3.0461 -2.6991 -1.8217 H 1 UNK 0.0000 28 H28 -6.8480 -1.3294 -4.0439 H 1 UNK 0.0000 29 H29 -7.9508 0.8635 -4.4685 H 1 UNK 0.0000 30 H30 -6.9305 2.9542 -3.5739 H 1 UNK 0.0000 31 H31 -4.8187 2.8356 -2.2605 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 3 22 1 8 3 23 1 9 3 24 1 10 4 5 2 11 4 6 1 12 6 7 1 13 6 25 1 14 7 8 2 15 8 9 1 16 8 26 1 17 9 18 ar 18 9 10 ar 19 10 11 ar 20 10 27 1 21 11 12 ar 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 28 1 26 14 15 ar 27 14 29 1 28 15 16 ar 29 15 30 1 30 16 17 ar 31 16 31 1 32 17 18 ar @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT