@MOLECULE HT2LIG000744 42 44 1 SMALL USER_CHARGES @ATOM 1 C1 1.3630 2.7005 -0.5356 C.3 1 UNK 0.0000 2 C2 2.1094 1.4430 -0.0625 C.3 1 UNK 0.0000 3 C3 3.2974 1.8863 0.8057 C.3 1 UNK 0.0000 4 C4 2.6323 0.7159 -1.3210 C.3 1 UNK 0.0000 5 N5 1.2099 0.6362 0.7737 N.pl3 1 UNK 0.0000 6 C6 0.6914 -0.6081 0.3603 C.ar 1 UNK 0.0000 7 C7 -0.5901 -1.0157 0.0333 C.ar 1 UNK 0.0000 8 N8 -0.5785 -2.3667 -0.3115 N.2 1 UNK 0.0000 9 C9 0.6589 -2.8048 -0.1223 C.ar 1 UNK 0.0000 10 C10 1.2413 -4.0907 -0.2751 C.ar 1 UNK 0.0000 11 C11 2.5652 -4.2885 0.0450 C.ar 1 UNK 0.0000 12 C12 3.3463 -3.2147 0.5336 C.ar 1 UNK 0.0000 13 C13 2.7883 -1.9639 0.6773 C.ar 1 UNK 0.0000 14 N14 1.4841 -1.7538 0.3351 N.pl3 1 UNK 0.0000 15 C15 -1.8774 -0.2913 0.0163 C.ar 1 UNK 0.0000 16 C16 -1.9385 1.1181 -0.0014 C.ar 1 UNK 0.0000 17 C17 -3.1745 1.7944 0.0036 C.ar 1 UNK 0.0000 18 C18 -4.3875 1.0734 0.0350 C.ar 1 UNK 0.0000 19 C19 -4.3362 -0.3383 0.0556 C.ar 1 UNK 0.0000 20 C20 -3.0963 -1.0082 0.0445 C.ar 1 UNK 0.0000 21 C21 -5.6996 1.8078 0.0500 C.2 1 UNK 0.0000 22 O22 -5.7716 3.0329 0.0204 O.2 1 UNK 0.0000 23 O23 -6.8013 1.0146 0.1053 O.3 1 UNK 0.0000 24 H24 0.5830 2.4577 -1.2572 H 1 UNK 0.0000 25 H25 0.9068 3.2420 0.2936 H 1 UNK 0.0000 26 H26 2.0384 3.3954 -1.0365 H 1 UNK 0.0000 27 H27 2.9636 2.4486 1.6789 H 1 UNK 0.0000 28 H28 3.9800 2.5284 0.2474 H 1 UNK 0.0000 29 H29 3.8782 1.0401 1.1692 H 1 UNK 0.0000 30 H30 1.8194 0.3323 -1.9385 H 1 UNK 0.0000 31 H31 3.2085 1.3970 -1.9484 H 1 UNK 0.0000 32 H32 3.2999 -0.1094 -1.0870 H 1 UNK 0.0000 33 H33 0.4856 1.2046 1.1950 H 1 UNK 0.0000 34 H34 0.6173 -4.9014 -0.6323 H 1 UNK 0.0000 35 H35 3.0035 -5.2770 -0.0650 H 1 UNK 0.0000 36 H36 4.3879 -3.3740 0.8005 H 1 UNK 0.0000 37 H37 3.3157 -1.0995 1.0576 H 1 UNK 0.0000 38 H38 -1.0356 1.6982 -0.0209 H 1 UNK 0.0000 39 H39 -3.1882 2.8754 -0.0129 H 1 UNK 0.0000 40 H40 -5.2451 -0.9220 0.0834 H 1 UNK 0.0000 41 H41 -3.0848 -2.0883 0.0669 H 1 UNK 0.0000 42 H42 -7.5596 1.5748 0.1188 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 27 1 9 3 28 1 10 3 29 1 11 4 30 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 33 1 16 6 14 ar 17 6 7 ar 18 7 8 ar 19 7 15 1 20 8 9 ar 21 9 14 ar 22 9 10 ar 23 10 11 ar 24 10 34 1 25 11 12 ar 26 11 35 1 27 12 13 ar 28 12 36 1 29 13 14 ar 30 13 37 1 31 15 20 ar 32 15 16 ar 33 16 17 ar 34 16 38 1 35 17 18 ar 36 17 39 1 37 18 19 ar 38 18 21 1 39 19 20 ar 40 19 40 1 41 20 41 1 42 21 22 2 43 21 23 1 44 23 42 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT