@MOLECULE HT2LIG001053 47 50 1 SMALL USER_CHARGES @ATOM 1 C1 3.0998 6.1886 -0.7310 C.3 1 UNK 0.0000 2 N2 1.8591 5.4644 -0.4774 N.3 1 UNK 0.0000 3 C3 1.1857 6.0868 0.6598 C.3 1 UNK 0.0000 4 C4 2.1698 4.0575 -0.2282 C.3 1 UNK 0.0000 5 C5 0.8956 3.1773 -0.2620 C.3 1 UNK 0.0000 6 N6 1.0147 1.6920 -0.1397 N.am 1 UNK 0.0000 7 C7 2.1906 1.0386 0.1028 C.2 1 UNK 0.0000 8 O8 3.2772 1.6014 0.2433 O.2 1 UNK 0.0000 9 C9 2.1805 -0.4671 0.2191 C.ar 1 UNK 0.0000 10 C10 3.3770 -1.1926 0.4348 C.ar 1 UNK 0.0000 11 C11 3.3806 -2.5900 0.5721 C.ar 1 UNK 0.0000 12 C12 2.1713 -3.2959 0.5020 C.ar 1 UNK 0.0000 13 C13 0.9558 -2.6188 0.2854 C.ar 1 UNK 0.0000 14 C14 -0.2826 -3.2842 0.2202 C.ar 1 UNK 0.0000 15 C15 -1.4882 -2.5908 -0.0015 C.ar 1 UNK 0.0000 16 C16 -1.4163 -1.1921 -0.1677 C.ar 1 UNK 0.0000 17 C17 -0.2005 -0.4713 -0.0956 C.ar 1 UNK 0.0000 18 C18 -0.1717 1.0276 -0.2580 C.2 1 UNK 0.0000 19 O19 -1.2421 1.6044 -0.4729 O.2 1 UNK 0.0000 20 C20 0.9797 -1.2065 0.1373 C.ar 1 UNK 0.0000 21 C21 -2.7835 -3.3057 -0.0430 C.ar 1 UNK 0.0000 22 C22 -3.9693 -2.6913 0.4249 C.ar 1 UNK 0.0000 23 C23 -5.2011 -3.3741 0.4018 C.ar 1 UNK 0.0000 24 C24 -5.2690 -4.6920 -0.0840 C.ar 1 UNK 0.0000 25 C25 -4.1007 -5.3212 -0.5519 C.ar 1 UNK 0.0000 26 O26 -4.1465 -6.6019 -1.0192 O.3 1 UNK 0.0000 27 C27 -2.8744 -4.6294 -0.5363 C.ar 1 UNK 0.0000 28 H28 3.7790 6.1357 0.1221 H 1 UNK 0.0000 29 H29 2.8976 7.2403 -0.9398 H 1 UNK 0.0000 30 H30 3.6163 5.7797 -1.6006 H 1 UNK 0.0000 31 H31 0.2054 5.6455 0.8369 H 1 UNK 0.0000 32 H32 1.0201 7.1485 0.4707 H 1 UNK 0.0000 33 H33 1.7728 5.9950 1.5755 H 1 UNK 0.0000 34 H34 2.8484 3.7182 -1.0133 H 1 UNK 0.0000 35 H35 2.6978 3.9620 0.7230 H 1 UNK 0.0000 36 H36 0.2257 3.5060 0.5330 H 1 UNK 0.0000 37 H37 0.3846 3.4048 -1.2008 H 1 UNK 0.0000 38 H38 4.3179 -0.6639 0.5017 H 1 UNK 0.0000 39 H39 4.3091 -3.1178 0.7371 H 1 UNK 0.0000 40 H40 2.1785 -4.3704 0.6153 H 1 UNK 0.0000 41 H41 -0.3023 -4.3544 0.3604 H 1 UNK 0.0000 42 H42 -2.3266 -0.6417 -0.3590 H 1 UNK 0.0000 43 H43 -3.9419 -1.6866 0.8209 H 1 UNK 0.0000 44 H44 -6.0941 -2.8857 0.7638 H 1 UNK 0.0000 45 H45 -6.2179 -5.2070 -0.0910 H 1 UNK 0.0000 46 H46 -5.0046 -6.9942 -0.9752 H 1 UNK 0.0000 47 H47 -1.9957 -5.1315 -0.9128 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 4 1 7 3 31 1 8 3 32 1 9 3 33 1 10 4 5 1 11 4 34 1 12 4 35 1 13 5 6 1 14 5 36 1 15 5 37 1 16 6 18 am BACKBONE|DICT|INTERRES 17 6 7 am BACKBONE|DICT|INTERRES 18 7 8 2 19 7 9 1 20 9 20 ar 21 9 10 ar 22 10 11 ar 23 10 38 1 24 11 12 ar 25 11 39 1 26 12 13 ar 27 12 40 1 28 13 20 ar 29 13 14 ar 30 14 15 ar 31 14 41 1 32 15 16 ar 33 15 21 1 34 16 17 ar 35 16 42 1 36 17 18 1 37 17 20 ar 38 18 19 2 39 21 27 ar 40 21 22 ar 41 22 23 ar 42 22 43 1 43 23 24 ar 44 23 44 1 45 24 25 ar 46 24 45 1 47 25 26 1 48 25 27 ar 49 26 46 1 50 27 47 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT