@MOLECULE HT2LIG000746 45 48 1 SMALL USER_CHARGES @ATOM 1 C1 3.3652 0.4986 0.2557 C.3 1 UNK 0.0000 2 C2 2.6421 -0.8518 0.3785 C.3 1 UNK 0.0000 3 C3 3.4346 -1.7270 1.3630 C.3 1 UNK 0.0000 4 C4 2.6277 -1.5279 -1.0104 C.3 1 UNK 0.0000 5 N5 1.3045 -0.6053 0.9277 N.pl3 1 UNK 0.0000 6 C6 0.1363 -0.9160 0.2058 C.ar 1 UNK 0.0000 7 C7 -0.7698 -0.1046 -0.4388 C.ar 1 UNK 0.0000 8 N8 -1.7661 -0.8710 -1.0368 N.2 1 UNK 0.0000 9 C9 -1.5171 -2.1333 -0.7080 C.ar 1 UNK 0.0000 10 C10 -2.2026 -3.3415 -1.0002 C.ar 1 UNK 0.0000 11 C11 -1.7349 -4.5362 -0.5017 C.ar 1 UNK 0.0000 12 C12 -0.5771 -4.5648 0.3107 C.ar 1 UNK 0.0000 13 C13 0.0960 -3.3984 0.5963 C.ar 1 UNK 0.0000 14 N14 -0.3500 -2.2144 0.0890 N.pl3 1 UNK 0.0000 15 C15 -0.7824 1.3563 -0.5737 C.ar 1 UNK 0.0000 16 C16 0.2684 1.9604 -1.2942 C.ar 1 UNK 0.0000 17 C17 0.3279 3.3568 -1.4510 C.ar 1 UNK 0.0000 18 C18 -0.6761 4.1668 -0.8923 C.ar 1 UNK 0.0000 19 C19 -1.7415 3.5824 -0.1783 C.ar 1 UNK 0.0000 20 C20 -2.7463 4.4094 0.3663 C.ar 1 UNK 0.0000 21 C21 -3.8200 3.8456 1.0800 C.ar 1 UNK 0.0000 22 C22 -3.8885 2.4519 1.2558 C.ar 1 UNK 0.0000 23 C23 -2.8856 1.6223 0.7181 C.ar 1 UNK 0.0000 24 C24 -1.8028 2.1724 -0.0109 C.ar 1 UNK 0.0000 25 H25 3.4316 1.0097 1.2168 H 1 UNK 0.0000 26 H26 2.8653 1.1715 -0.4385 H 1 UNK 0.0000 27 H27 4.3848 0.3689 -0.1081 H 1 UNK 0.0000 28 H28 3.4613 -1.2822 2.3587 H 1 UNK 0.0000 29 H29 4.4673 -1.8510 1.0356 H 1 UNK 0.0000 30 H30 3.0160 -2.7259 1.4629 H 1 UNK 0.0000 31 H31 2.0691 -0.9465 -1.7445 H 1 UNK 0.0000 32 H32 3.6399 -1.6394 -1.3992 H 1 UNK 0.0000 33 H33 2.1984 -2.5282 -0.9803 H 1 UNK 0.0000 34 H34 1.2390 0.3473 1.2688 H 1 UNK 0.0000 35 H35 -3.0944 -3.2925 -1.6136 H 1 UNK 0.0000 36 H36 -2.2650 -5.4574 -0.7293 H 1 UNK 0.0000 37 H37 -0.2154 -5.5074 0.7136 H 1 UNK 0.0000 38 H38 0.9774 -3.3369 1.2193 H 1 UNK 0.0000 39 H39 1.0300 1.3367 -1.7369 H 1 UNK 0.0000 40 H40 1.1402 3.8049 -2.0040 H 1 UNK 0.0000 41 H41 -0.6274 5.2387 -1.0182 H 1 UNK 0.0000 42 H42 -2.7028 5.4807 0.2356 H 1 UNK 0.0000 43 H43 -4.5913 4.4809 1.4902 H 1 UNK 0.0000 44 H44 -4.7135 2.0158 1.8003 H 1 UNK 0.0000 45 H45 -2.9687 0.5557 0.8648 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 28 1 9 3 29 1 10 3 30 1 11 4 31 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 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 35 1 25 11 12 ar 26 11 36 1 27 12 13 ar 28 12 37 1 29 13 14 ar 30 13 38 1 31 15 24 ar 32 15 16 ar 33 16 17 ar 34 16 39 1 35 17 18 ar 36 17 40 1 37 18 19 ar 38 18 41 1 39 19 24 ar 40 19 20 ar 41 20 21 ar 42 20 42 1 43 21 22 ar 44 21 43 1 45 22 23 ar 46 22 44 1 47 23 24 ar 48 23 45 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT