@MOLECULE HT2LIG001205 58 61 1 SMALL USER_CHARGES @ATOM 1 C1 5.1974 1.1465 0.3952 C.3 1 UNK 0.0000 2 O2 4.2406 1.3790 -0.6329 O.3 1 UNK 0.0000 3 C3 2.9812 0.8843 -0.3794 C.ar 1 UNK 0.0000 4 C4 2.7669 -0.5125 -0.3341 C.ar 1 UNK 0.0000 5 O5 3.8311 -1.3287 -0.5956 O.3 1 UNK 0.0000 6 C6 1.4797 -1.0524 -0.0817 C.ar 1 UNK 0.0000 7 C7 0.3904 -0.1580 0.0679 C.ar 1 UNK 0.0000 8 O8 -0.8661 -0.6815 0.2933 O.3 1 UNK 0.0000 9 C9 -1.9514 -0.0772 -0.3490 C.3 1 UNK 0.0000 10 O10 -2.7738 -1.0416 -0.9316 O.3 1 UNK 0.0000 11 C11 -3.4553 -1.8921 -0.0146 C.3 1 UNK 0.0000 12 C12 -4.4991 -1.0612 0.7902 C.3 1 UNK 0.0000 13 O13 -4.4624 -1.4279 2.1598 O.3 1 UNK 0.0000 14 C14 -4.2423 0.4590 0.6853 C.3 1 UNK 0.0000 15 O15 -4.8630 1.0390 -0.4618 O.3 1 UNK 0.0000 16 C16 -2.7375 0.8012 0.6722 C.3 1 UNK 0.0000 17 O17 -2.7035 2.1694 0.3256 O.3 1 UNK 0.0000 18 C18 -4.0674 -3.0459 -0.8256 C.2 1 UNK 0.0000 19 O19 -5.2672 -3.3053 -0.8781 O.2 1 UNK 0.0000 20 O20 -3.1205 -3.7473 -1.5036 O.3 1 UNK 0.0000 21 C21 0.6138 1.2368 0.0113 C.ar 1 UNK 0.0000 22 C22 1.8960 1.7757 -0.2127 C.ar 1 UNK 0.0000 23 C23 2.0557 3.2426 -0.2649 C.ar 1 UNK 0.0000 24 C24 3.0183 3.9077 0.5277 C.ar 1 UNK 0.0000 25 C25 3.1522 5.3090 0.4826 C.ar 1 UNK 0.0000 26 C26 2.3164 6.0690 -0.3560 C.ar 1 UNK 0.0000 27 C27 1.3472 5.4230 -1.1452 C.ar 1 UNK 0.0000 28 C28 1.2203 4.0211 -1.0977 C.ar 1 UNK 0.0000 29 C29 1.2688 -2.5168 -0.0011 C.ar 1 UNK 0.0000 30 C30 0.3030 -3.1626 -0.8072 C.ar 1 UNK 0.0000 31 C31 0.1043 -4.5545 -0.7267 C.ar 1 UNK 0.0000 32 C32 0.8713 -5.3260 0.1655 C.ar 1 UNK 0.0000 33 C33 1.8362 -4.6998 0.9754 C.ar 1 UNK 0.0000 34 C34 2.0284 -3.3071 0.8916 C.ar 1 UNK 0.0000 35 H35 -1.6141 0.5178 -1.1998 H 1 UNK 0.0000 36 H36 -2.7231 -2.3366 0.6626 H 1 UNK 0.0000 37 H37 -5.5153 -1.2570 0.4463 H 1 UNK 0.0000 38 H38 -4.7030 0.9567 1.5401 H 1 UNK 0.0000 39 H39 -2.3078 0.6507 1.6637 H 1 UNK 0.0000 40 H40 4.7399 1.0727 1.3834 H 1 UNK 0.0000 41 H41 5.9041 1.9754 0.4204 H 1 UNK 0.0000 42 H42 5.7692 0.2377 0.2098 H 1 UNK 0.0000 43 H43 4.5279 -0.8173 -0.9796 H 1 UNK 0.0000 44 H44 -5.2406 -1.1044 2.5888 H 1 UNK 0.0000 45 H45 -5.7652 0.7557 -0.5000 H 1 UNK 0.0000 46 H46 -3.4484 2.2480 -0.2683 H 1 UNK 0.0000 47 H47 -3.5444 -4.4311 -1.9934 H 1 UNK 0.0000 48 H48 -0.2030 1.9242 0.1641 H 1 UNK 0.0000 49 H49 3.6589 3.3386 1.1834 H 1 UNK 0.0000 50 H50 3.8957 5.7998 1.0933 H 1 UNK 0.0000 51 H51 2.4174 7.1441 -0.3927 H 1 UNK 0.0000 52 H52 0.7004 6.0016 -1.7886 H 1 UNK 0.0000 53 H53 0.4728 3.5385 -1.7106 H 1 UNK 0.0000 54 H54 -0.2980 -2.5825 -1.4930 H 1 UNK 0.0000 55 H55 -0.6401 -5.0265 -1.3504 H 1 UNK 0.0000 56 H56 0.7218 -6.3938 0.2273 H 1 UNK 0.0000 57 H57 2.4317 -5.2855 1.6602 H 1 UNK 0.0000 58 H58 2.7764 -2.8360 1.5124 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 3 22 ar 7 3 4 ar 8 4 5 1 9 4 6 ar 10 5 43 1 11 6 7 ar 12 6 29 1 13 7 8 1 14 7 21 ar 15 8 9 1 16 9 35 1 17 9 16 1 18 9 10 1 19 10 11 1 20 11 36 1 21 11 12 1 22 11 18 1 23 12 37 1 24 12 13 1 25 12 14 1 26 13 44 1 27 14 38 1 28 14 15 1 29 14 16 1 30 15 45 1 31 16 39 1 32 16 17 1 33 17 46 1 34 18 19 2 35 18 20 1 36 20 47 1 37 21 22 ar 38 21 48 1 39 22 23 1 40 23 28 ar 41 23 24 ar 42 24 25 ar 43 24 49 1 44 25 26 ar 45 25 50 1 46 26 27 ar 47 26 51 1 48 27 28 ar 49 27 52 1 50 28 53 1 51 29 34 ar 52 29 30 ar 53 30 31 ar 54 30 54 1 55 31 32 ar 56 31 55 1 57 32 33 ar 58 32 56 1 59 33 34 ar 60 33 57 1 61 34 58 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT