@MOLECULE HT2LIG000686 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 3.8954 2.5201 -0.4872 O.3 1 UNK 0.0000 2 C2 4.8588 2.5048 0.5427 C.3 1 UNK 0.0000 3 C3 5.8671 1.3629 0.3223 C.3 1 UNK 0.0000 4 C4 5.3337 -0.0362 0.6833 C.3 1 UNK 0.0000 5 S5 4.0991 -0.6371 -0.5039 S.3 1 UNK 0.0000 6 C6 3.6419 -2.2227 0.2588 C.3 1 UNK 0.0000 7 C7 2.6042 -3.0018 -0.5743 C.3 1 UNK 0.0000 8 O8 2.6311 -4.3505 -0.1462 O.3 1 UNK 0.0000 9 C9 1.1581 -2.4853 -0.4271 C.3 1 UNK 0.0000 10 O10 1.0534 -1.1794 -0.9726 O.3 1 UNK 0.0000 11 C11 -0.1059 -0.4734 -0.7449 C.ar 1 UNK 0.0000 12 C12 -0.0426 0.9257 -0.8718 C.ar 1 UNK 0.0000 13 C13 -1.1752 1.7324 -0.6494 C.ar 1 UNK 0.0000 14 O14 -1.0122 3.0862 -0.7773 O.3 1 UNK 0.0000 15 C15 -2.4194 1.1307 -0.3104 C.ar 1 UNK 0.0000 16 C16 -3.6562 1.9296 -0.0708 C.2 1 UNK 0.0000 17 O17 -3.6567 3.1652 -0.0895 O.2 1 UNK 0.0000 18 C18 -4.8942 1.1528 0.1765 C.ar 1 UNK 0.0000 19 C19 -6.1340 1.8128 0.3406 C.ar 1 UNK 0.0000 20 C20 -7.3101 1.0700 0.5620 C.ar 1 UNK 0.0000 21 C21 -7.2520 -0.3348 0.6202 C.ar 1 UNK 0.0000 22 C22 -6.0180 -0.9943 0.4626 C.ar 1 UNK 0.0000 23 C23 -4.8360 -0.2577 0.2425 C.ar 1 UNK 0.0000 24 O24 -3.6565 -0.9477 0.1042 O.3 1 UNK 0.0000 25 C25 -2.4922 -0.2821 -0.2021 C.ar 1 UNK 0.0000 26 C26 -1.3424 -1.0699 -0.4103 C.ar 1 UNK 0.0000 27 H27 3.5769 1.6332 -0.6137 H 1 UNK 0.0000 28 H28 5.3694 3.4690 0.5384 H 1 UNK 0.0000 29 H29 4.3655 2.4098 1.5114 H 1 UNK 0.0000 30 H30 6.7352 1.5585 0.9528 H 1 UNK 0.0000 31 H31 6.2417 1.3767 -0.7025 H 1 UNK 0.0000 32 H32 4.9019 -0.0316 1.6846 H 1 UNK 0.0000 33 H33 6.1579 -0.7501 0.6988 H 1 UNK 0.0000 34 H34 3.2738 -2.0534 1.2713 H 1 UNK 0.0000 35 H35 4.5564 -2.8103 0.3493 H 1 UNK 0.0000 36 H36 2.8967 -2.9823 -1.6255 H 1 UNK 0.0000 37 H37 2.1263 -4.8699 -0.7545 H 1 UNK 0.0000 38 H38 0.8654 -2.4838 0.6250 H 1 UNK 0.0000 39 H39 0.4792 -3.1504 -0.9623 H 1 UNK 0.0000 40 H40 0.8980 1.3908 -1.1323 H 1 UNK 0.0000 41 H41 -1.8028 3.5813 -0.5872 H 1 UNK 0.0000 42 H42 -6.1869 2.8923 0.2935 H 1 UNK 0.0000 43 H43 -8.2555 1.5786 0.6847 H 1 UNK 0.0000 44 H44 -8.1531 -0.9068 0.7866 H 1 UNK 0.0000 45 H45 -5.9759 -2.0728 0.5101 H 1 UNK 0.0000 46 H46 -1.4398 -2.1405 -0.3212 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 27 1 3 2 3 1 4 2 28 1 5 2 29 1 6 3 4 1 7 3 30 1 8 3 31 1 9 4 5 1 10 4 32 1 11 4 33 1 12 5 6 1 13 6 7 1 14 6 34 1 15 6 35 1 16 7 8 1 17 7 9 1 18 7 36 1 19 8 37 1 20 9 10 1 21 9 38 1 22 9 39 1 23 10 11 1 24 11 26 ar 25 11 12 ar 26 12 13 ar 27 12 40 1 28 13 14 1 29 13 15 ar 30 14 41 1 31 15 25 ar 32 15 16 1 33 16 17 2 34 16 18 1 35 18 23 ar 36 18 19 ar 37 19 20 ar 38 19 42 1 39 20 21 ar 40 20 43 1 41 21 22 ar 42 21 44 1 43 22 23 ar 44 22 45 1 45 23 24 1 46 24 25 1 47 25 26 ar 48 26 46 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT