@MOLECULE HT2LIG000687 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 5.4335 2.2140 -0.9863 O.3 1 UNK 0.0000 2 C2 4.6487 1.2874 -0.2639 C.3 1 UNK 0.0000 3 C3 5.5475 0.2029 0.3472 C.3 1 UNK 0.0000 4 S4 4.5847 -1.0314 1.2607 S.3 1 UNK 0.0000 5 C5 4.0145 -2.1163 -0.0847 C.3 1 UNK 0.0000 6 C6 2.8901 -3.0684 0.3760 C.3 1 UNK 0.0000 7 O7 2.9206 -4.2242 -0.4413 O.3 1 UNK 0.0000 8 C8 1.4743 -2.4629 0.2773 C.3 1 UNK 0.0000 9 O9 1.4569 -1.1536 0.8256 O.3 1 UNK 0.0000 10 C10 0.3309 -0.3877 0.6299 C.ar 1 UNK 0.0000 11 C11 0.4786 1.0076 0.7156 C.ar 1 UNK 0.0000 12 C12 -0.6141 1.8727 0.5163 C.ar 1 UNK 0.0000 13 O13 -0.3671 3.2175 0.5955 O.3 1 UNK 0.0000 14 C14 -1.9047 1.3353 0.2477 C.ar 1 UNK 0.0000 15 C15 -3.1044 2.1971 0.0397 C.2 1 UNK 0.0000 16 O16 -3.0335 3.4307 0.0241 O.2 1 UNK 0.0000 17 C17 -4.3938 1.4865 -0.1330 C.ar 1 UNK 0.0000 18 C18 -5.6014 2.2112 -0.2612 C.ar 1 UNK 0.0000 19 C19 -6.8255 1.5308 -0.4115 C.ar 1 UNK 0.0000 20 C20 -6.8481 0.1239 -0.4337 C.ar 1 UNK 0.0000 21 C21 -5.6468 -0.6003 -0.3117 C.ar 1 UNK 0.0000 22 C22 -4.4175 0.0734 -0.1625 C.ar 1 UNK 0.0000 23 O23 -3.2737 -0.6789 -0.0545 O.3 1 UNK 0.0000 24 C24 -2.0616 -0.0735 0.1832 C.ar 1 UNK 0.0000 25 C25 -0.9506 -0.9207 0.3648 C.ar 1 UNK 0.0000 26 H26 5.8064 1.7875 -1.7428 H 1 UNK 0.0000 27 H27 4.1101 1.8165 0.5241 H 1 UNK 0.0000 28 H28 3.8990 0.8552 -0.9270 H 1 UNK 0.0000 29 H29 6.2475 0.6652 1.0446 H 1 UNK 0.0000 30 H30 6.1440 -0.2997 -0.4145 H 1 UNK 0.0000 31 H31 3.6825 -1.5213 -0.9353 H 1 UNK 0.0000 32 H32 4.8842 -2.6861 -0.4147 H 1 UNK 0.0000 33 H33 3.0850 -3.3817 1.4029 H 1 UNK 0.0000 34 H34 2.7233 -3.9771 -1.3318 H 1 UNK 0.0000 35 H35 0.7685 -3.1085 0.8013 H 1 UNK 0.0000 36 H36 1.1652 -2.4105 -0.7686 H 1 UNK 0.0000 37 H37 1.4539 1.4223 0.9279 H 1 UNK 0.0000 38 H38 -1.1388 3.7515 0.4326 H 1 UNK 0.0000 39 H39 -5.5926 3.2927 -0.2398 H 1 UNK 0.0000 40 H40 -7.7462 2.0884 -0.5065 H 1 UNK 0.0000 41 H41 -7.7861 -0.4005 -0.5440 H 1 UNK 0.0000 42 H42 -5.6671 -1.6803 -0.3306 H 1 UNK 0.0000 43 H43 -1.1124 -1.9862 0.3139 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 26 1 3 2 3 1 4 2 27 1 5 2 28 1 6 3 4 1 7 3 29 1 8 3 30 1 9 4 5 1 10 5 6 1 11 5 31 1 12 5 32 1 13 6 7 1 14 6 8 1 15 6 33 1 16 7 34 1 17 8 9 1 18 8 35 1 19 8 36 1 20 9 10 1 21 10 25 ar 22 10 11 ar 23 11 12 ar 24 11 37 1 25 12 13 1 26 12 14 ar 27 13 38 1 28 14 24 ar 29 14 15 1 30 15 16 2 31 15 17 1 32 17 22 ar 33 17 18 ar 34 18 19 ar 35 18 39 1 36 19 20 ar 37 19 40 1 38 20 21 ar 39 20 41 1 40 21 22 ar 41 21 42 1 42 22 23 1 43 23 24 1 44 24 25 ar 45 25 43 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT