@MOLECULE HT2LIG000476 63 67 1 SMALL USER_CHARGES @ATOM 1 C1 5.2050 -2.3178 -0.8316 C.3 1 UNK 0.0000 2 N2 4.6740 -1.0005 -0.5194 N.pl3 1 UNK 0.0000 3 C3 5.4248 0.1639 -0.5763 C.ar 1 UNK 0.0000 4 C4 4.6011 1.1916 -0.2257 C.ar 1 UNK 0.0000 5 N5 5.0086 2.5461 -0.2001 N.am 1 UNK 0.0000 6 C6 4.2375 3.6447 0.1358 C.2 1 UNK 0.0000 7 O7 3.1008 3.6363 0.6064 O.2 1 UNK 0.0000 8 O8 4.9593 4.7540 -0.1496 O.3 1 UNK 0.0000 9 C9 4.4745 6.0954 0.0010 C.3 1 UNK 0.0000 10 C10 5.6252 6.9693 -0.5273 C.3 1 UNK 0.0000 11 C11 4.2251 6.4398 1.4843 C.3 1 UNK 0.0000 12 C12 3.2224 6.3562 -0.8653 C.3 1 UNK 0.0000 13 C13 3.3106 0.6776 0.0716 C.ar 1 UNK 0.0000 14 C14 3.3659 -0.6752 -0.1359 C.ar 1 UNK 0.0000 15 C15 2.2901 -1.6865 0.0158 C.2 1 UNK 0.0000 16 O16 2.5147 -2.8946 0.0735 O.2 1 UNK 0.0000 17 N17 1.0459 -1.1972 0.0208 N.am 1 UNK 0.0000 18 C18 -0.1434 -2.0374 0.0593 C.3 1 UNK 0.0000 19 C19 -1.4328 -1.2125 0.1741 C.3 1 UNK 0.0000 20 N20 -2.6815 -1.9742 0.1530 N.pl3 1 UNK 0.0000 21 N21 -3.8510 -1.2550 0.2190 N.2 1 UNK 0.0000 22 C22 -4.7200 -2.2273 0.1722 C.ar 1 UNK 0.0000 23 C23 -6.1822 -2.0736 0.2079 C.ar 1 UNK 0.0000 24 C24 -6.7813 -0.7986 0.3068 C.ar 1 UNK 0.0000 25 C25 -8.1828 -0.6715 0.3409 C.ar 1 UNK 0.0000 26 C26 -8.9969 -1.8173 0.2759 C.ar 1 UNK 0.0000 27 C27 -8.4127 -3.0947 0.1772 C.ar 1 UNK 0.0000 28 C28 -7.0073 -3.2456 0.1424 C.ar 1 UNK 0.0000 29 C29 -6.4254 -4.6440 0.0379 C.2 1 UNK 0.0000 30 O30 -7.1271 -5.6548 -0.0224 O.2 1 UNK 0.0000 31 C31 -4.9408 -4.7304 0.0122 C.ar 1 UNK 0.0000 32 C32 -4.1462 -5.8933 -0.0751 C.ar 1 UNK 0.0000 33 C33 -2.7389 -5.7823 -0.0853 C.ar 1 UNK 0.0000 34 C34 -2.1253 -4.5101 -0.0106 C.ar 1 UNK 0.0000 35 C35 -2.8939 -3.3531 0.0722 C.ar 1 UNK 0.0000 36 C36 -4.2589 -3.5194 0.0813 C.ar 1 UNK 0.0000 37 H37 6.2370 -2.2415 -1.1740 H 1 UNK 0.0000 38 H38 5.1776 -2.9475 0.0585 H 1 UNK 0.0000 39 H39 4.6101 -2.7814 -1.6192 H 1 UNK 0.0000 40 H40 6.4668 0.1440 -0.8637 H 1 UNK 0.0000 41 H41 5.9343 2.7718 -0.5236 H 1 UNK 0.0000 42 H42 5.3776 8.0299 -0.4695 H 1 UNK 0.0000 43 H43 6.5400 6.8131 0.0459 H 1 UNK 0.0000 44 H44 5.8495 6.7410 -1.5702 H 1 UNK 0.0000 45 H45 3.4050 5.8595 1.9079 H 1 UNK 0.0000 46 H46 5.1100 6.2475 2.0918 H 1 UNK 0.0000 47 H47 3.9654 7.4917 1.6050 H 1 UNK 0.0000 48 H48 2.3535 5.8012 -0.5107 H 1 UNK 0.0000 49 H49 2.9476 7.4112 -0.8538 H 1 UNK 0.0000 50 H50 3.3928 6.0705 -1.9039 H 1 UNK 0.0000 51 H51 2.4380 1.2306 0.3881 H 1 UNK 0.0000 52 H52 0.9456 -0.1962 -0.0490 H 1 UNK 0.0000 53 H53 -0.0582 -2.7174 0.9090 H 1 UNK 0.0000 54 H54 -0.1579 -2.6310 -0.8561 H 1 UNK 0.0000 55 H55 -1.4159 -0.6329 1.0982 H 1 UNK 0.0000 56 H56 -1.4780 -0.4925 -0.6443 H 1 UNK 0.0000 57 H57 -6.1628 0.0864 0.3575 H 1 UNK 0.0000 58 H58 -8.6334 0.3077 0.4171 H 1 UNK 0.0000 59 H59 -10.0725 -1.7175 0.3020 H 1 UNK 0.0000 60 H60 -9.0519 -3.9659 0.1283 H 1 UNK 0.0000 61 H61 -4.6205 -6.8638 -0.1328 H 1 UNK 0.0000 62 H62 -2.1293 -6.6734 -0.1502 H 1 UNK 0.0000 63 H63 -1.0488 -4.4746 -0.0192 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 14 ar 6 2 3 ar 7 3 4 ar 8 3 40 1 9 4 5 1 10 4 13 ar 11 5 6 am BACKBONE|DICT|INTERRES 12 5 41 1 13 6 7 2 14 6 8 1 15 8 9 1 16 9 10 1 17 9 11 1 18 9 12 1 19 10 42 1 20 10 43 1 21 10 44 1 22 11 45 1 23 11 46 1 24 11 47 1 25 12 48 1 26 12 49 1 27 12 50 1 28 13 14 ar 29 13 51 1 30 14 15 1 31 15 16 2 32 15 17 am BACKBONE|DICT|INTERRES 33 17 18 1 34 17 52 1 35 18 19 1 36 18 53 1 37 18 54 1 38 19 20 1 39 19 55 1 40 19 56 1 41 20 35 ar 42 20 21 ar 43 21 22 ar 44 22 36 ar 45 22 23 1 46 23 28 ar 47 23 24 ar 48 24 25 ar 49 24 57 1 50 25 26 ar 51 25 58 1 52 26 27 ar 53 26 59 1 54 27 28 ar 55 27 60 1 56 28 29 1 57 29 30 2 58 29 31 1 59 31 36 ar 60 31 32 ar 61 32 33 ar 62 32 61 1 63 33 34 ar 64 33 62 1 65 34 35 ar 66 34 63 1 67 35 36 ar @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT