@MOLECULE HT2LIG000256 44 48 1 SMALL USER_CHARGES @ATOM 1 C1 3.1017 -2.1481 -1.5227 C.3 1 UNK 0.0000 2 C2 1.9272 -1.6470 -0.6689 C.3 1 UNK 0.0000 3 C3 1.8538 -2.4946 0.6223 C.3 1 UNK 0.0000 4 O4 0.7599 -1.9950 -1.4242 O.3 1 UNK 0.0000 5 C5 -0.4222 -1.4483 -0.9797 C.2 1 UNK 0.0000 6 C6 -0.4601 -0.1460 -0.6167 C.2 1 UNK 0.0000 7 C7 0.8043 0.6727 -0.9198 C.3 1 UNK 0.0000 8 C8 2.0455 -0.0962 -0.4330 C.3 1 UNK 0.0000 9 C9 2.3582 0.3348 1.0151 C.3 1 UNK 0.0000 10 O10 2.6276 1.7261 1.1171 O.3 1 UNK 0.0000 11 C11 1.7745 2.5890 0.4661 C.ar 1 UNK 0.0000 12 C12 1.8461 3.9638 0.7832 C.ar 1 UNK 0.0000 13 Br13 3.0469 4.5786 2.1273 Br 1 UNK 0.0000 14 C14 1.0391 4.8953 0.1048 C.ar 1 UNK 0.0000 15 C15 0.1696 4.4628 -0.9109 C.ar 1 UNK 0.0000 16 Br16 -0.9082 5.7202 -1.8463 Br 1 UNK 0.0000 17 C17 0.1012 3.0983 -1.2438 C.ar 1 UNK 0.0000 18 C18 0.8789 2.1497 -0.5415 C.ar 1 UNK 0.0000 19 C19 -1.6726 0.4308 0.0472 C.2 1 UNK 0.0000 20 O20 -1.7166 1.5752 0.4927 O.2 1 UNK 0.0000 21 C21 -2.8501 -0.4755 0.1950 C.ar 1 UNK 0.0000 22 C22 -4.0435 0.0207 0.7715 C.ar 1 UNK 0.0000 23 C23 -5.1654 -0.8151 0.9283 C.ar 1 UNK 0.0000 24 C24 -5.1077 -2.1556 0.5086 C.ar 1 UNK 0.0000 25 C25 -3.9262 -2.6609 -0.0637 C.ar 1 UNK 0.0000 26 C26 -2.7928 -1.8304 -0.2212 C.ar 1 UNK 0.0000 27 C27 -1.5494 -2.3905 -0.8110 C.2 1 UNK 0.0000 28 O28 -1.4548 -3.5729 -1.1386 O.2 1 UNK 0.0000 29 H29 0.8595 0.6687 -2.0105 H 1 UNK 0.0000 30 H30 2.8843 0.2714 -1.0282 H 1 UNK 0.0000 31 H31 4.0573 -1.9759 -1.0265 H 1 UNK 0.0000 32 H32 3.0201 -3.2179 -1.7176 H 1 UNK 0.0000 33 H33 3.1327 -1.6462 -2.4903 H 1 UNK 0.0000 34 H34 1.0321 -2.1899 1.2708 H 1 UNK 0.0000 35 H35 1.6922 -3.5466 0.3825 H 1 UNK 0.0000 36 H36 2.7751 -2.4405 1.2028 H 1 UNK 0.0000 37 H37 3.2417 -0.1876 1.3832 H 1 UNK 0.0000 38 H38 1.5347 0.0907 1.6877 H 1 UNK 0.0000 39 H39 1.0992 5.9432 0.3565 H 1 UNK 0.0000 40 H40 -0.5715 2.7836 -2.0282 H 1 UNK 0.0000 41 H41 -4.1053 1.0491 1.1021 H 1 UNK 0.0000 42 H42 -6.0712 -0.4266 1.3728 H 1 UNK 0.0000 43 H43 -5.9680 -2.7992 0.6282 H 1 UNK 0.0000 44 H44 -3.8912 -3.6946 -0.3793 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 8 1 6 2 3 1 7 2 4 1 8 3 34 1 9 3 35 1 10 3 36 1 11 4 5 1 12 5 27 1 13 5 6 2 14 6 7 1 15 6 19 1 16 7 29 1 17 7 18 1 18 7 8 1 19 8 30 1 20 8 9 1 21 9 10 1 22 9 37 1 23 9 38 1 24 10 11 1 25 11 18 ar 26 11 12 ar 27 12 13 1 28 12 14 ar 29 14 15 ar 30 14 39 1 31 15 16 1 32 15 17 ar 33 17 18 ar 34 17 40 1 35 19 20 2 36 19 21 1 37 21 26 ar 38 21 22 ar 39 22 23 ar 40 22 41 1 41 23 24 ar 42 23 42 1 43 24 25 ar 44 24 43 1 45 25 26 ar 46 25 44 1 47 26 27 1 48 27 28 2 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT