@MOLECULE HT2LIG000685 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 -6.3145 3.5720 0.2168 O.3 1 UNK 0.0000 2 C2 -5.1061 4.0105 -0.3542 C.3 1 UNK 0.0000 3 C3 -4.4259 2.8313 -1.0700 C.3 1 UNK 0.0000 4 N4 -4.3798 1.6010 -0.2621 N.3 1 UNK 0.0000 5 C5 -5.5467 0.7351 -0.5082 C.3 1 UNK 0.0000 6 C6 -6.0488 0.0204 0.7601 C.3 1 UNK 0.0000 7 O7 -4.9558 -0.5068 1.4781 O.3 1 UNK 0.0000 8 C8 -3.1302 0.8586 -0.5038 C.3 1 UNK 0.0000 9 C9 -1.9086 1.4216 0.2467 C.3 1 UNK 0.0000 10 O10 -2.2276 1.4114 1.6257 O.3 1 UNK 0.0000 11 C11 -0.6661 0.5401 0.0538 C.3 1 UNK 0.0000 12 O12 0.4846 1.3020 0.3963 O.3 1 UNK 0.0000 13 C13 1.7177 0.6916 0.3045 C.ar 1 UNK 0.0000 14 C14 2.8542 1.5094 0.4427 C.ar 1 UNK 0.0000 15 C15 4.1562 0.9769 0.3633 C.ar 1 UNK 0.0000 16 O16 5.1984 1.8556 0.4963 O.3 1 UNK 0.0000 17 C17 4.3418 -0.4184 0.1527 C.ar 1 UNK 0.0000 18 C18 5.6927 -1.0472 0.0700 C.2 1 UNK 0.0000 19 O19 6.7320 -0.3825 0.1437 O.2 1 UNK 0.0000 20 C20 5.7169 -2.5206 -0.0963 C.ar 1 UNK 0.0000 21 C21 6.9455 -3.2197 -0.1398 C.ar 1 UNK 0.0000 22 C22 6.9614 -4.6203 -0.2897 C.ar 1 UNK 0.0000 23 C23 5.7504 -5.3287 -0.3969 C.ar 1 UNK 0.0000 24 C24 4.5256 -4.6354 -0.3567 C.ar 1 UNK 0.0000 25 C25 4.5016 -3.2336 -0.2093 C.ar 1 UNK 0.0000 26 O26 3.2812 -2.6055 -0.1860 O.3 1 UNK 0.0000 27 C27 3.1993 -1.2477 0.0180 C.ar 1 UNK 0.0000 28 C28 1.9069 -0.6931 0.0877 C.ar 1 UNK 0.0000 29 H29 -6.0771 2.7913 0.7018 H 1 UNK 0.0000 30 H30 -4.4622 4.3832 0.4436 H 1 UNK 0.0000 31 H31 -5.2896 4.8389 -1.0397 H 1 UNK 0.0000 32 H32 -3.4202 3.1622 -1.3311 H 1 UNK 0.0000 33 H33 -4.9166 2.6377 -2.0260 H 1 UNK 0.0000 34 H34 -5.3145 0.0008 -1.2822 H 1 UNK 0.0000 35 H35 -6.3834 1.3072 -0.9119 H 1 UNK 0.0000 36 H36 -6.7536 -0.7740 0.5102 H 1 UNK 0.0000 37 H37 -6.5743 0.7265 1.4043 H 1 UNK 0.0000 38 H38 -4.2992 0.1877 1.5097 H 1 UNK 0.0000 39 H39 -2.9221 0.8225 -1.5750 H 1 UNK 0.0000 40 H40 -3.2375 -0.1859 -0.2092 H 1 UNK 0.0000 41 H41 -1.6950 2.4406 -0.0784 H 1 UNK 0.0000 42 H42 -1.4724 1.7365 2.0951 H 1 UNK 0.0000 43 H43 -0.7545 -0.3658 0.6566 H 1 UNK 0.0000 44 H44 -0.5840 0.2394 -0.9924 H 1 UNK 0.0000 45 H45 2.7253 2.5698 0.6057 H 1 UNK 0.0000 46 H46 6.0517 1.4373 0.4289 H 1 UNK 0.0000 47 H47 7.8811 -2.6832 -0.0572 H 1 UNK 0.0000 48 H48 7.9022 -5.1509 -0.3217 H 1 UNK 0.0000 49 H49 5.7596 -6.4029 -0.5115 H 1 UNK 0.0000 50 H50 3.5972 -5.1815 -0.4400 H 1 UNK 0.0000 51 H51 1.0721 -1.3669 -0.0223 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 29 1 3 2 3 1 4 2 30 1 5 2 31 1 6 3 4 1 7 3 32 1 8 3 33 1 9 4 5 1 10 4 8 1 11 5 6 1 12 5 34 1 13 5 35 1 14 6 7 1 15 6 36 1 16 6 37 1 17 7 38 1 18 8 9 1 19 8 39 1 20 8 40 1 21 9 10 1 22 9 11 1 23 9 41 1 24 10 42 1 25 11 12 1 26 11 43 1 27 11 44 1 28 12 13 1 29 13 28 ar 30 13 14 ar 31 14 15 ar 32 14 45 1 33 15 16 1 34 15 17 ar 35 16 46 1 36 17 27 ar 37 17 18 1 38 18 19 2 39 18 20 1 40 20 25 ar 41 20 21 ar 42 21 22 ar 43 21 47 1 44 22 23 ar 45 22 48 1 46 23 24 ar 47 23 49 1 48 24 25 ar 49 24 50 1 50 25 26 1 51 26 27 1 52 27 28 ar 53 28 51 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT