@MOLECULE HT2LIG000008 59 63 1 SMALL USER_CHARGES @ATOM 1 C1 -6.8009 -0.3698 -3.7363 C.3 1 UNK 0.0000 2 C2 -6.9084 1.1600 -3.6673 C.3 1 UNK 0.0000 3 C3 -6.6498 1.7490 -2.2689 C.3 1 UNK 0.0000 4 N4 -7.8767 1.8739 -1.4909 N.3 1 UNK 0.0000 5 C5 -8.2228 0.7104 -0.6873 C.3 1 UNK 0.0000 6 C6 -7.7118 0.8715 0.7563 C.3 1 UNK 0.0000 7 C7 -6.2901 1.3620 1.0470 C.3 1 UNK 0.0000 8 O8 -6.4133 1.8814 2.3677 O.3 1 UNK 0.0000 9 C9 -7.6744 2.2057 2.6898 C.2 1 UNK 0.0000 10 O10 -8.0584 2.7344 3.7308 O.2 1 UNK 0.0000 11 C11 -8.5717 1.8508 1.5174 C.3 1 UNK 0.0000 12 C12 -9.9949 1.3095 1.7447 C.3 1 UNK 0.0000 13 C13 -10.1066 0.2207 2.8195 C.ar 1 UNK 0.0000 14 C14 -10.0446 -1.1518 2.4891 C.ar 1 UNK 0.0000 15 C15 -10.1963 -2.1529 3.4663 C.ar 1 UNK 0.0000 16 O16 -10.1479 -3.4509 3.0007 O.3 1 UNK 0.0000 17 C17 -10.8498 -4.4576 3.7149 C.3 1 UNK 0.0000 18 C18 -10.3636 -1.7575 4.8226 C.ar 1 UNK 0.0000 19 O19 -10.4564 -2.6425 5.8556 O.3 1 UNK 0.0000 20 C20 -10.4105 -0.3941 5.1770 C.ar 1 UNK 0.0000 21 O21 -10.5610 -0.1120 6.5208 O.3 1 UNK 0.0000 22 C22 -10.4774 1.2469 6.9273 C.3 1 UNK 0.0000 23 C23 -10.3019 0.5892 4.1660 C.ar 1 UNK 0.0000 24 C24 -10.5804 0.8444 0.4058 C.ar 1 UNK 0.0000 25 C25 -11.9854 0.6837 0.3120 C.ar 1 UNK 0.0000 26 C26 -12.5244 0.2193 -0.8956 C.ar 1 UNK 0.0000 27 O27 -13.8218 -0.0233 -1.2092 O.3 1 UNK 0.0000 28 C28 -13.8147 -0.4929 -2.5329 C.3 1 UNK 0.0000 29 O29 -12.4932 -0.5034 -3.0096 O.3 1 UNK 0.0000 30 C30 -11.7248 -0.0718 -1.9782 C.ar 1 UNK 0.0000 31 C31 -10.3322 0.0823 -1.9274 C.ar 1 UNK 0.0000 32 C32 -9.7448 0.5383 -0.7216 C.ar 1 UNK 0.0000 33 H33 -7.7756 -0.1861 -1.1152 H 1 UNK 0.0000 34 H34 -10.6063 2.1502 2.0773 H 1 UNK 0.0000 35 H35 -6.8780 -0.7142 -4.7678 H 1 UNK 0.0000 36 H36 -7.5904 -0.8661 -3.1760 H 1 UNK 0.0000 37 H37 -5.8438 -0.7173 -3.3469 H 1 UNK 0.0000 38 H38 -6.1554 1.5679 -4.3432 H 1 UNK 0.0000 39 H39 -7.8675 1.4952 -4.0662 H 1 UNK 0.0000 40 H40 -5.8720 1.2002 -1.7351 H 1 UNK 0.0000 41 H41 -6.2687 2.7632 -2.3999 H 1 UNK 0.0000 42 H42 -8.6687 2.1486 -2.0588 H 1 UNK 0.0000 43 H43 -5.9903 2.1705 0.3801 H 1 UNK 0.0000 44 H44 -5.5519 0.5623 0.9888 H 1 UNK 0.0000 45 H45 -9.9067 -1.4609 1.4636 H 1 UNK 0.0000 46 H46 -11.0299 -5.3038 3.0526 H 1 UNK 0.0000 47 H47 -11.8212 -4.1072 4.0672 H 1 UNK 0.0000 48 H48 -10.2666 -4.8249 4.5593 H 1 UNK 0.0000 49 H49 -10.5253 -2.1331 6.6522 H 1 UNK 0.0000 50 H50 -10.5452 1.3034 8.0136 H 1 UNK 0.0000 51 H51 -9.5269 1.6953 6.6333 H 1 UNK 0.0000 52 H52 -11.2973 1.8368 6.5156 H 1 UNK 0.0000 53 H53 -10.3476 1.6403 4.4071 H 1 UNK 0.0000 54 H54 -12.6306 0.8918 1.1530 H 1 UNK 0.0000 55 H55 -14.4254 0.1598 -3.1574 H 1 UNK 0.0000 56 H56 -14.2214 -1.5047 -2.5626 H 1 UNK 0.0000 57 H57 -9.7313 -0.1487 -2.7932 H 1 UNK 0.0000 58 H58 -7.8039 -0.1044 1.2355 H 1 UNK 0.0000 59 H59 -8.6545 2.7601 0.9210 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 2 38 1 7 2 39 1 8 3 4 1 9 3 40 1 10 3 41 1 11 4 5 1 12 4 42 1 13 5 33 1 14 5 32 1 15 5 6 1 16 6 11 1 17 6 7 1 18 6 58 1 19 7 8 1 20 7 43 1 21 7 44 1 22 8 9 1 23 9 10 2 24 9 11 1 25 11 12 1 26 11 59 1 27 12 34 1 28 12 13 1 29 12 24 1 30 13 23 ar 31 13 14 ar 32 14 15 ar 33 14 45 1 34 15 16 1 35 15 18 ar 36 16 17 1 37 17 46 1 38 17 47 1 39 17 48 1 40 18 19 1 41 18 20 ar 42 19 49 1 43 20 21 1 44 20 23 ar 45 21 22 1 46 22 50 1 47 22 51 1 48 22 52 1 49 23 53 1 50 24 32 ar 51 24 25 ar 52 25 26 ar 53 25 54 1 54 26 30 ar 55 26 27 1 56 27 28 1 57 28 29 1 58 28 55 1 59 28 56 1 60 29 30 1 61 30 31 ar 62 31 32 ar 63 31 57 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT