@MOLECULE HT2LIG000487 68 74 1 SMALL USER_CHARGES @ATOM 1 C1 1.2833 3.6649 4.5016 C.3 1 UNK 0.0000 2 O2 2.5040 2.9645 4.6946 O.3 1 UNK 0.0000 3 C3 2.8267 1.9611 3.8018 C.ar 1 UNK 0.0000 4 C4 1.9787 1.5244 2.7573 C.ar 1 UNK 0.0000 5 C5 2.3842 0.4886 1.8874 C.ar 1 UNK 0.0000 6 C6 3.6515 -0.1007 2.0718 C.ar 1 UNK 0.0000 7 C7 4.5255 0.3226 3.0913 C.ar 1 UNK 0.0000 8 O8 5.7386 -0.3368 3.1317 O.3 1 UNK 0.0000 9 C9 6.8281 0.2346 3.8383 C.3 1 UNK 0.0000 10 C10 4.0902 1.3568 3.9680 C.ar 1 UNK 0.0000 11 O11 4.8295 1.8251 5.0139 O.3 1 UNK 0.0000 12 C12 1.4989 0.0237 0.7260 C.3 1 UNK 0.0000 13 C13 0.5031 -1.0978 1.0705 C.3 1 UNK 0.0000 14 C14 -0.6647 -0.6042 1.8922 C.3 1 UNK 0.0000 15 C15 -1.2446 -1.9122 2.4480 C.3 1 UNK 0.0000 16 O16 -0.0801 -2.7145 2.6169 O.3 1 UNK 0.0000 17 C17 0.9465 -2.3199 1.8521 C.2 1 UNK 0.0000 18 O18 2.0412 -2.8628 1.7400 O.2 1 UNK 0.0000 19 C19 -1.5306 0.3560 1.0514 C.3 1 UNK 0.0000 20 N20 -2.4188 -0.3486 0.1332 N.am 1 UNK 0.0000 21 C21 -3.6856 -0.6931 0.3876 C.2 1 UNK 0.0000 22 O22 -4.2335 -0.4825 1.4667 O.2 1 UNK 0.0000 23 C23 -4.4238 -1.3169 -0.7598 C.ar 1 UNK 0.0000 24 C24 -5.7982 -1.0529 -0.9365 C.ar 1 UNK 0.0000 25 C25 -6.5081 -1.6441 -2.0002 C.ar 1 UNK 0.0000 26 C26 -5.8592 -2.5204 -2.8961 C.ar 1 UNK 0.0000 27 C27 -4.4873 -2.7977 -2.7088 C.ar 1 UNK 0.0000 28 C28 -3.7738 -2.2039 -1.6490 C.ar 1 UNK 0.0000 29 C29 -6.6260 -3.1551 -4.0223 C.3 1 UNK 0.0000 30 N30 -7.1656 -2.2901 -5.1215 N.2 1 UNK 0.0000 31 N31 -6.0596 -2.8659 -5.3811 N.2 1 UNK 0.0000 32 C32 -7.1846 -4.5809 -3.9976 C.3 1 UNK 0.0000 33 F33 -7.9337 -4.7348 -2.9051 F 1 UNK 0.0000 34 F34 -6.1796 -5.4571 -3.9449 F 1 UNK 0.0000 35 F35 -7.9426 -4.8675 -5.0599 F 1 UNK 0.0000 36 C36 -0.6784 1.3558 0.2624 C.ar 1 UNK 0.0000 37 C37 -1.3356 2.4643 -0.3260 C.ar 1 UNK 0.0000 38 C38 -0.5701 3.3856 -1.0548 C.ar 1 UNK 0.0000 39 O39 -0.9776 4.5120 -1.6913 O.3 1 UNK 0.0000 40 C40 0.1797 5.0732 -2.2568 C.3 1 UNK 0.0000 41 O41 1.2808 4.2555 -1.9541 O.3 1 UNK 0.0000 42 C42 0.7892 3.2307 -1.2139 C.ar 1 UNK 0.0000 43 C43 1.4757 2.1441 -0.6552 C.ar 1 UNK 0.0000 44 C44 0.7379 1.1940 0.0935 C.ar 1 UNK 0.0000 45 H45 2.1648 -0.3683 -0.0450 H 1 UNK 0.0000 46 H46 0.1116 -1.4853 0.1297 H 1 UNK 0.0000 47 H47 -0.2755 -0.0422 2.7420 H 1 UNK 0.0000 48 H48 -2.1398 0.9411 1.7444 H 1 UNK 0.0000 49 H49 1.2485 4.1438 3.5218 H 1 UNK 0.0000 50 H50 1.1948 4.4492 5.2534 H 1 UNK 0.0000 51 H51 0.4225 3.0043 4.6123 H 1 UNK 0.0000 52 H52 1.0144 1.9827 2.6050 H 1 UNK 0.0000 53 H53 3.9764 -0.8950 1.4144 H 1 UNK 0.0000 54 H54 6.9624 1.2890 3.5928 H 1 UNK 0.0000 55 H55 7.7446 -0.2833 3.5564 H 1 UNK 0.0000 56 H56 6.7094 0.1186 4.9157 H 1 UNK 0.0000 57 H57 4.3116 2.4891 5.4490 H 1 UNK 0.0000 58 H58 -1.9098 -2.4053 1.7398 H 1 UNK 0.0000 59 H59 -1.7788 -1.7657 3.3872 H 1 UNK 0.0000 60 H60 -2.0967 -0.4806 -0.8128 H 1 UNK 0.0000 61 H61 -6.3100 -0.3906 -0.2511 H 1 UNK 0.0000 62 H62 -7.5598 -1.4256 -2.1237 H 1 UNK 0.0000 63 H63 -3.9779 -3.4758 -3.3800 H 1 UNK 0.0000 64 H64 -2.7295 -2.4492 -1.5189 H 1 UNK 0.0000 65 H65 -2.4011 2.6068 -0.2182 H 1 UNK 0.0000 66 H66 0.3418 6.0702 -1.8450 H 1 UNK 0.0000 67 H67 0.0627 5.1456 -3.3388 H 1 UNK 0.0000 68 H68 2.5440 2.0482 -0.7865 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 49 1 3 1 50 1 4 1 51 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 5 ar 9 4 52 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 53 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 54 1 18 9 55 1 19 9 56 1 20 10 11 1 21 11 57 1 22 12 45 1 23 12 44 1 24 12 13 1 25 13 46 1 26 13 17 1 27 13 14 1 28 14 47 1 29 14 15 1 30 14 19 1 31 15 16 1 32 15 58 1 33 15 59 1 34 16 17 1 35 17 18 2 36 19 48 1 37 19 20 1 38 19 36 1 39 20 21 am BACKBONE|DICT|INTERRES 40 20 60 1 41 21 22 2 42 21 23 1 43 23 28 ar 44 23 24 ar 45 24 25 ar 46 24 61 1 47 25 26 ar 48 25 62 1 49 26 27 ar 50 26 29 1 51 27 28 ar 52 27 63 1 53 28 64 1 54 29 31 1 55 29 30 1 56 29 32 1 57 30 31 2 58 32 33 1 59 32 34 1 60 32 35 1 61 36 44 ar 62 36 37 ar 63 37 38 ar 64 37 65 1 65 38 42 ar 66 38 39 1 67 39 40 1 68 40 41 1 69 40 66 1 70 40 67 1 71 41 42 1 72 42 43 ar 73 43 44 ar 74 43 68 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT