@MOLECULE HT2LIG000688 46 48 1 SMALL USER_CHARGES @ATOM 1 C1 5.1376 1.9268 -0.6786 C.3 1 UNK 0.0000 2 C2 4.4951 1.6347 0.6856 C.3 1 UNK 0.0000 3 C3 4.5231 0.1483 1.0634 C.3 1 UNK 0.0000 4 N4 3.6808 -0.6206 0.1564 N.3 1 UNK 0.0000 5 C5 3.5892 -2.0458 0.4673 C.3 1 UNK 0.0000 6 C6 2.7574 -2.8118 -0.5824 C.3 1 UNK 0.0000 7 O7 2.8763 -4.1872 -0.2892 O.3 1 UNK 0.0000 8 C8 1.2613 -2.4378 -0.5911 C.3 1 UNK 0.0000 9 O9 1.1030 -1.1954 -1.2634 O.3 1 UNK 0.0000 10 C10 -0.0134 -0.4584 -0.9493 C.ar 1 UNK 0.0000 11 C11 0.1003 0.9427 -0.9549 C.ar 1 UNK 0.0000 12 C12 -0.9966 1.7636 -0.6282 C.ar 1 UNK 0.0000 13 O13 -0.7889 3.1178 -0.6394 O.3 1 UNK 0.0000 14 C14 -2.2521 1.1748 -0.3039 C.ar 1 UNK 0.0000 15 C15 -3.4486 1.9878 0.0610 C.2 1 UNK 0.0000 16 O16 -3.4164 3.2226 0.1058 O.2 1 UNK 0.0000 17 C17 -4.6838 1.2281 0.3712 C.ar 1 UNK 0.0000 18 C18 -5.8692 1.9043 0.7424 C.ar 1 UNK 0.0000 19 C19 -7.0413 1.1782 1.0306 C.ar 1 UNK 0.0000 20 C20 -7.0352 -0.2262 0.9465 C.ar 1 UNK 0.0000 21 C21 -5.8561 -0.9028 0.5800 C.ar 1 UNK 0.0000 22 C22 -4.6776 -0.1833 0.2942 C.ar 1 UNK 0.0000 23 O23 -3.5536 -0.8918 -0.0513 O.3 1 UNK 0.0000 24 C24 -2.3740 -0.2390 -0.3257 C.ar 1 UNK 0.0000 25 C25 -1.2610 -1.0418 -0.6415 C.ar 1 UNK 0.0000 26 H26 5.1406 2.9977 -0.8821 H 1 UNK 0.0000 27 H27 4.5924 1.4444 -1.4900 H 1 UNK 0.0000 28 H28 6.1704 1.5798 -0.7120 H 1 UNK 0.0000 29 H29 5.0232 2.2016 1.4529 H 1 UNK 0.0000 30 H30 3.4666 1.9999 0.6969 H 1 UNK 0.0000 31 H31 5.5499 -0.2214 1.0450 H 1 UNK 0.0000 32 H32 4.1682 0.0306 2.0886 H 1 UNK 0.0000 33 H33 3.9773 -0.4831 -0.8052 H 1 UNK 0.0000 34 H34 3.1574 -2.1891 1.4593 H 1 UNK 0.0000 35 H35 4.5910 -2.4768 0.5040 H 1 UNK 0.0000 36 H36 3.1770 -2.6563 -1.5776 H 1 UNK 0.0000 37 H37 2.4380 -4.6763 -0.9687 H 1 UNK 0.0000 38 H38 0.8822 -2.3984 0.4323 H 1 UNK 0.0000 39 H39 0.6843 -3.1905 -1.1296 H 1 UNK 0.0000 40 H40 1.0549 1.3917 -1.1909 H 1 UNK 0.0000 41 H41 -1.5626 3.6148 -0.3917 H 1 UNK 0.0000 42 H42 -5.8828 2.9839 0.8077 H 1 UNK 0.0000 43 H43 -7.9445 1.6992 1.3142 H 1 UNK 0.0000 44 H44 -7.9334 -0.7855 1.1640 H 1 UNK 0.0000 45 H45 -5.8533 -1.9814 0.5172 H 1 UNK 0.0000 46 H46 -1.3840 -2.1135 -0.6546 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 33 1 13 5 6 1 14 5 34 1 15 5 35 1 16 6 7 1 17 6 8 1 18 6 36 1 19 7 37 1 20 8 9 1 21 8 38 1 22 8 39 1 23 9 10 1 24 10 25 ar 25 10 11 ar 26 11 12 ar 27 11 40 1 28 12 13 1 29 12 14 ar 30 13 41 1 31 14 24 ar 32 14 15 1 33 15 16 2 34 15 17 1 35 17 22 ar 36 17 18 ar 37 18 19 ar 38 18 42 1 39 19 20 ar 40 19 43 1 41 20 21 ar 42 20 44 1 43 21 22 ar 44 21 45 1 45 22 23 1 46 23 24 1 47 24 25 ar 48 25 46 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT