@MOLECULE HT2LIG000152 67 71 1 SMALL USER_CHARGES @ATOM 1 C1 0.4222 2.1462 4.6083 C.3 1 UNK 0.0000 2 O2 1.6085 1.4272 4.9148 O.3 1 UNK 0.0000 3 C3 2.1929 0.6774 3.9123 C.ar 1 UNK 0.0000 4 C4 1.6348 0.5016 2.6252 C.ar 1 UNK 0.0000 5 C5 2.2955 -0.2848 1.6559 C.ar 1 UNK 0.0000 6 C6 3.5264 -0.8857 1.9882 C.ar 1 UNK 0.0000 7 C7 4.1152 -0.7172 3.2558 C.ar 1 UNK 0.0000 8 O8 5.3289 -1.3537 3.4250 O.3 1 UNK 0.0000 9 C9 6.1970 -0.9449 4.4703 C.3 1 UNK 0.0000 10 C10 3.4230 0.0632 4.2247 C.ar 1 UNK 0.0000 11 O11 3.8723 0.2637 5.4965 O.3 1 UNK 0.0000 12 C12 1.7236 -0.4672 0.2454 C.3 1 UNK 0.0000 13 C13 0.7646 -1.6624 0.0843 C.3 1 UNK 0.0000 14 C14 -0.5957 -1.3783 0.6747 C.3 1 UNK 0.0000 15 C15 -1.2035 -2.7772 0.8229 C.3 1 UNK 0.0000 16 O16 -0.0569 -3.5755 1.1006 O.3 1 UNK 0.0000 17 C17 1.0904 -3.0161 0.6879 C.2 1 UNK 0.0000 18 O18 2.2132 -3.5093 0.7312 O.2 1 UNK 0.0000 19 C19 -1.3092 -0.3034 -0.1617 C.3 1 UNK 0.0000 20 O20 -1.7265 -0.8453 -1.4115 O.3 1 UNK 0.0000 21 C21 -3.0028 -1.1919 -1.6092 C.2 1 UNK 0.0000 22 O22 -3.8928 -1.1125 -0.7671 O.2 1 UNK 0.0000 23 N23 -3.1251 -1.6767 -2.8920 N.am 1 UNK 0.0000 24 C24 -4.3698 -2.2045 -3.4309 C.3 1 UNK 0.0000 25 C25 -5.2967 -1.0697 -3.9027 C.3 1 UNK 0.0000 26 N26 -6.5618 -1.5901 -4.4174 N.3 1 UNK 0.0000 27 C27 -6.4046 -2.2098 -5.7309 C.3 1 UNK 0.0000 28 C28 -7.5255 -0.5004 -4.5262 C.3 1 UNK 0.0000 29 C29 -0.3881 0.8935 -0.4154 C.ar 1 UNK 0.0000 30 C30 -0.9827 2.1065 -0.8386 C.ar 1 UNK 0.0000 31 C31 -0.1494 3.2073 -1.0832 C.ar 1 UNK 0.0000 32 O32 -0.4920 4.4584 -1.4811 O.3 1 UNK 0.0000 33 C33 0.7124 5.1762 -1.5699 C.3 1 UNK 0.0000 34 O34 1.7774 4.3297 -1.2203 O.3 1 UNK 0.0000 35 C35 1.2169 3.1298 -0.9266 C.ar 1 UNK 0.0000 36 C36 1.8444 1.9460 -0.5140 C.ar 1 UNK 0.0000 37 C37 1.0364 0.8123 -0.2506 C.ar 1 UNK 0.0000 38 H38 2.5692 -0.6451 -0.4215 H 1 UNK 0.0000 39 H39 0.6404 -1.8413 -0.9842 H 1 UNK 0.0000 40 H40 -2.1657 0.0664 0.4051 H 1 UNK 0.0000 41 H41 0.1152 2.7218 5.4816 H 1 UNK 0.0000 42 H42 0.5821 2.8502 3.7900 H 1 UNK 0.0000 43 H43 -0.3976 1.4736 4.3522 H 1 UNK 0.0000 44 H44 0.7000 0.9712 2.3642 H 1 UNK 0.0000 45 H45 4.0441 -1.4924 1.2586 H 1 UNK 0.0000 46 H46 6.3011 0.1403 4.5093 H 1 UNK 0.0000 47 H47 7.1884 -1.3603 4.2912 H 1 UNK 0.0000 48 H48 5.8590 -1.3184 5.4370 H 1 UNK 0.0000 49 H49 3.2282 0.7944 5.9455 H 1 UNK 0.0000 50 H50 -0.4665 -0.9839 1.6829 H 1 UNK 0.0000 51 H51 -1.9413 -2.8280 1.6240 H 1 UNK 0.0000 52 H52 -1.6630 -3.1285 -0.1011 H 1 UNK 0.0000 53 H53 -2.2901 -1.6727 -3.4561 H 1 UNK 0.0000 54 H54 -4.8726 -2.8140 -2.6769 H 1 UNK 0.0000 55 H55 -4.1134 -2.8715 -4.2527 H 1 UNK 0.0000 56 H56 -5.5039 -0.4226 -3.0481 H 1 UNK 0.0000 57 H57 -4.8040 -0.4489 -4.6536 H 1 UNK 0.0000 58 H58 -5.9902 -1.5109 -6.4595 H 1 UNK 0.0000 59 H59 -7.3693 -2.5549 -6.1070 H 1 UNK 0.0000 60 H60 -5.7547 -3.0837 -5.6886 H 1 UNK 0.0000 61 H61 -7.1799 0.2755 -5.2121 H 1 UNK 0.0000 62 H62 -7.6999 -0.0407 -3.5515 H 1 UNK 0.0000 63 H63 -8.4872 -0.8703 -4.8861 H 1 UNK 0.0000 64 H64 -2.0515 2.1898 -0.9725 H 1 UNK 0.0000 65 H65 0.8504 5.5357 -2.5905 H 1 UNK 0.0000 66 H66 0.6827 6.0281 -0.8891 H 1 UNK 0.0000 67 H67 2.9167 1.9115 -0.3847 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 5 ar 9 4 44 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 45 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 46 1 18 9 47 1 19 9 48 1 20 10 11 1 21 11 49 1 22 12 38 1 23 12 37 1 24 12 13 1 25 13 39 1 26 13 17 1 27 13 14 1 28 14 15 1 29 14 19 1 30 14 50 1 31 15 16 1 32 15 51 1 33 15 52 1 34 16 17 1 35 17 18 2 36 19 40 1 37 19 20 1 38 19 29 1 39 20 21 1 40 21 22 2 41 21 23 am BACKBONE|DICT|INTERRES 42 23 24 1 43 23 53 1 44 24 25 1 45 24 54 1 46 24 55 1 47 25 26 1 48 25 56 1 49 25 57 1 50 26 27 1 51 26 28 1 52 27 58 1 53 27 59 1 54 27 60 1 55 28 61 1 56 28 62 1 57 28 63 1 58 29 37 ar 59 29 30 ar 60 30 31 ar 61 30 64 1 62 31 35 ar 63 31 32 1 64 32 33 1 65 33 34 1 66 33 65 1 67 33 66 1 68 34 35 1 69 35 36 ar 70 36 37 ar 71 36 67 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT