@MOLECULE HT2LIG000160 61 65 1 SMALL USER_CHARGES @ATOM 1 C1 3.4901 1.8437 2.8592 C.3 1 UNK 0.0000 2 O2 2.9126 1.2025 3.9874 O.3 1 UNK 0.0000 3 C3 1.8219 0.3822 3.7806 C.ar 1 UNK 0.0000 4 C4 1.2997 0.0512 2.5083 C.ar 1 UNK 0.0000 5 C5 0.1615 -0.7756 2.3957 C.ar 1 UNK 0.0000 6 C6 -0.4436 -1.2925 3.5616 C.ar 1 UNK 0.0000 7 C7 0.0765 -0.9905 4.8429 C.ar 1 UNK 0.0000 8 O8 -0.4574 -1.4686 6.0223 O.3 1 UNK 0.0000 9 C9 -1.5449 -2.3774 5.9543 C.3 1 UNK 0.0000 10 C10 1.2051 -0.1471 4.9307 C.ar 1 UNK 0.0000 11 O11 1.7345 0.1817 6.1426 O.3 1 UNK 0.0000 12 C12 -0.4175 -1.1173 1.0257 C.3 1 UNK 0.0000 13 C13 -1.1493 0.0696 0.3570 C.3 1 UNK 0.0000 14 C14 -0.2607 0.7714 -0.6474 C.3 1 UNK 0.0000 15 C15 -1.0282 2.0531 -0.8939 C.2 1 UNK 0.0000 16 O16 -0.9197 2.7583 -1.8922 O.2 1 UNK 0.0000 17 O17 -1.8014 2.2723 0.1807 O.3 1 UNK 0.0000 18 C18 -1.6718 1.2587 1.1759 C.3 1 UNK 0.0000 19 C19 0.1153 -0.1431 -1.8145 C.3 1 UNK 0.0000 20 O20 -1.0562 -0.5648 -2.5033 O.3 1 UNK 0.0000 21 C21 -1.0518 -0.7258 -3.8372 C.2 1 UNK 0.0000 22 O22 -0.0895 -0.5133 -4.5678 O.2 1 UNK 0.0000 23 N23 -2.2825 -1.1854 -4.2693 N.am 1 UNK 0.0000 24 C24 -3.4140 -1.4869 -3.4046 C.3 1 UNK 0.0000 25 C25 -4.5675 -2.0645 -4.2295 C.3 1 UNK 0.0000 26 N26 -5.6550 -2.4228 -3.3430 N.3 1 UNK 0.0000 27 C27 0.8472 -1.3519 -1.2394 C.ar 1 UNK 0.0000 28 C28 1.7725 -2.0315 -2.0667 C.ar 1 UNK 0.0000 29 C29 2.4276 -3.1555 -1.5447 C.ar 1 UNK 0.0000 30 O30 3.3369 -3.9641 -2.1444 O.3 1 UNK 0.0000 31 C31 3.6655 -4.9440 -1.1931 C.3 1 UNK 0.0000 32 O32 2.9443 -4.6982 -0.0132 O.3 1 UNK 0.0000 33 C33 2.1919 -3.5975 -0.2617 C.ar 1 UNK 0.0000 34 C34 1.2860 -2.9472 0.5878 C.ar 1 UNK 0.0000 35 C35 0.6004 -1.8063 0.0997 C.ar 1 UNK 0.0000 36 H36 -1.1809 -1.8772 1.2008 H 1 UNK 0.0000 37 H37 -1.9979 -0.3488 -0.1888 H 1 UNK 0.0000 38 H38 0.6621 1.0851 -0.1620 H 1 UNK 0.0000 39 H39 0.7910 0.3998 -2.4781 H 1 UNK 0.0000 40 H40 4.2975 2.4965 3.1909 H 1 UNK 0.0000 41 H41 2.7602 2.4636 2.3361 H 1 UNK 0.0000 42 H42 3.9156 1.1197 2.1631 H 1 UNK 0.0000 43 H43 1.7629 0.4209 1.6075 H 1 UNK 0.0000 44 H44 -1.3101 -1.9269 3.4566 H 1 UNK 0.0000 45 H45 -2.4239 -1.9145 5.5041 H 1 UNK 0.0000 46 H46 -1.2808 -3.2763 5.3953 H 1 UNK 0.0000 47 H47 -1.8164 -2.6865 6.9633 H 1 UNK 0.0000 48 H48 2.4868 0.7378 5.9985 H 1 UNK 0.0000 49 H49 -0.9587 1.5906 1.9311 H 1 UNK 0.0000 50 H50 -2.6243 1.0457 1.6608 H 1 UNK 0.0000 51 H51 -2.3645 -1.3147 -5.2652 H 1 UNK 0.0000 52 H52 -3.1014 -2.1989 -2.6384 H 1 UNK 0.0000 53 H53 -3.7324 -0.5762 -2.8934 H 1 UNK 0.0000 54 H54 -4.2453 -2.9482 -4.7834 H 1 UNK 0.0000 55 H55 -4.9207 -1.3312 -4.9568 H 1 UNK 0.0000 56 H56 -5.3697 -3.1701 -2.7255 H 1 UNK 0.0000 57 H57 -6.4364 -2.7785 -3.8771 H 1 UNK 0.0000 58 H58 1.9624 -1.7042 -3.0792 H 1 UNK 0.0000 59 H59 3.4056 -5.9302 -1.5799 H 1 UNK 0.0000 60 H60 4.7352 -4.9086 -0.9830 H 1 UNK 0.0000 61 H61 1.1210 -3.3195 1.5886 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 10 ar 7 3 4 ar 8 4 5 ar 9 4 43 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 44 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 45 1 18 9 46 1 19 9 47 1 20 10 11 1 21 11 48 1 22 12 36 1 23 12 35 1 24 12 13 1 25 13 37 1 26 13 18 1 27 13 14 1 28 14 38 1 29 14 15 1 30 14 19 1 31 15 16 2 32 15 17 1 33 17 18 1 34 18 49 1 35 18 50 1 36 19 39 1 37 19 20 1 38 19 27 1 39 20 21 1 40 21 22 2 41 21 23 am BACKBONE|DICT|INTERRES 42 23 24 1 43 23 51 1 44 24 25 1 45 24 52 1 46 24 53 1 47 25 26 1 48 25 54 1 49 25 55 1 50 26 56 1 51 26 57 1 52 27 35 ar 53 27 28 ar 54 28 29 ar 55 28 58 1 56 29 33 ar 57 29 30 1 58 30 31 1 59 31 32 1 60 31 59 1 61 31 60 1 62 32 33 1 63 33 34 ar 64 34 35 ar 65 34 61 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT