@MOLECULE HT2LIG000156 64 68 1 SMALL USER_CHARGES @ATOM 1 C1 6.1177 -3.2478 -0.8116 C.3 1 UNK 0.0000 2 O2 6.2441 -2.1880 0.1271 O.3 1 UNK 0.0000 3 C3 5.1760 -1.3252 0.2696 C.ar 1 UNK 0.0000 4 C4 4.0375 -1.3191 -0.5691 C.ar 1 UNK 0.0000 5 C5 2.9605 -0.4402 -0.3254 C.ar 1 UNK 0.0000 6 C6 3.0570 0.4812 0.7446 C.ar 1 UNK 0.0000 7 C7 4.2084 0.5259 1.5661 C.ar 1 UNK 0.0000 8 O8 4.3730 1.4202 2.6032 O.3 1 UNK 0.0000 9 C9 3.5111 2.5459 2.6597 C.3 1 UNK 0.0000 10 C10 5.2479 -0.3970 1.3247 C.ar 1 UNK 0.0000 11 O11 6.3637 -0.4119 2.1069 O.3 1 UNK 0.0000 12 C12 1.7225 -0.4961 -1.2332 C.3 1 UNK 0.0000 13 C13 0.7075 -1.5980 -0.8658 C.3 1 UNK 0.0000 14 C14 -0.0534 -1.2464 0.3911 C.3 1 UNK 0.0000 15 C15 -0.6239 -2.5976 0.8338 C.3 1 UNK 0.0000 16 O16 0.3817 -3.5086 0.4056 O.3 1 UNK 0.0000 17 C17 1.1507 -3.0225 -0.5773 C.2 1 UNK 0.0000 18 O18 2.0366 -3.6182 -1.1841 O.2 1 UNK 0.0000 19 C19 -0.9985 -0.0671 0.1106 C.3 1 UNK 0.0000 20 O20 -2.0951 -0.5249 -0.6810 O.3 1 UNK 0.0000 21 C21 -3.3778 -0.6989 -0.2618 C.2 1 UNK 0.0000 22 O22 -4.2192 -1.2280 -0.9780 O.2 1 UNK 0.0000 23 N23 -3.5998 -0.2414 1.0294 N.am 1 UNK 0.0000 24 C24 -4.8868 -0.3453 1.7101 C.3 1 UNK 0.0000 25 C25 -5.4224 1.0427 2.0975 C.3 1 UNK 0.0000 26 C26 -6.7377 0.9808 2.8898 C.3 1 UNK 0.0000 27 N27 -7.8460 0.6711 2.0049 N.3 1 UNK 0.0000 28 C28 -0.2738 1.0562 -0.6357 C.ar 1 UNK 0.0000 29 C29 -0.8982 2.3261 -0.6787 C.ar 1 UNK 0.0000 30 C30 -0.2486 3.3645 -1.3600 C.ar 1 UNK 0.0000 31 O31 -0.6462 4.6515 -1.5201 O.3 1 UNK 0.0000 32 C32 0.3603 5.2721 -2.2786 C.3 1 UNK 0.0000 33 O33 1.3668 4.3331 -2.5602 O.3 1 UNK 0.0000 34 C34 0.9626 3.1721 -1.9870 C.ar 1 UNK 0.0000 35 C35 1.6092 1.9276 -1.9747 C.ar 1 UNK 0.0000 36 C36 0.9901 0.8536 -1.2886 C.ar 1 UNK 0.0000 37 H37 2.0782 -0.7077 -2.2431 H 1 UNK 0.0000 38 H38 -0.0038 -1.6799 -1.6889 H 1 UNK 0.0000 39 H39 -1.3154 0.3501 1.0652 H 1 UNK 0.0000 40 H40 5.2376 -3.8610 -0.6093 H 1 UNK 0.0000 41 H41 6.9908 -3.8963 -0.7440 H 1 UNK 0.0000 42 H42 6.0666 -2.8711 -1.8339 H 1 UNK 0.0000 43 H43 3.9653 -2.0023 -1.4012 H 1 UNK 0.0000 44 H44 2.2416 1.1622 0.9289 H 1 UNK 0.0000 45 H45 2.4939 2.2556 2.9239 H 1 UNK 0.0000 46 H46 3.8696 3.2320 3.4271 H 1 UNK 0.0000 47 H47 3.4995 3.0883 1.7127 H 1 UNK 0.0000 48 H48 6.9365 -1.0935 1.7850 H 1 UNK 0.0000 49 H49 0.6604 -0.9317 1.1537 H 1 UNK 0.0000 50 H50 -0.7869 -2.6494 1.9103 H 1 UNK 0.0000 51 H51 -1.5573 -2.8378 0.3247 H 1 UNK 0.0000 52 H52 -2.8362 0.2149 1.4974 H 1 UNK 0.0000 53 H53 -4.7561 -0.9576 2.6026 H 1 UNK 0.0000 54 H54 -5.6212 -0.8633 1.0893 H 1 UNK 0.0000 55 H55 -5.5513 1.6634 1.2083 H 1 UNK 0.0000 56 H56 -4.6781 1.5503 2.7118 H 1 UNK 0.0000 57 H57 -6.9336 1.9487 3.3554 H 1 UNK 0.0000 58 H58 -6.6739 0.2467 3.6951 H 1 UNK 0.0000 59 H59 -8.7127 0.6059 2.5223 H 1 UNK 0.0000 60 H60 -7.7156 -0.2219 1.5486 H 1 UNK 0.0000 61 H61 -1.8538 2.5001 -0.2061 H 1 UNK 0.0000 62 H62 -0.0630 5.6467 -3.2116 H 1 UNK 0.0000 63 H63 0.7832 6.1053 -1.7157 H 1 UNK 0.0000 64 H64 2.5649 1.8040 -2.4629 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 37 1 23 12 36 1 24 12 13 1 25 13 38 1 26 13 17 1 27 13 14 1 28 14 15 1 29 14 19 1 30 14 49 1 31 15 16 1 32 15 50 1 33 15 51 1 34 16 17 1 35 17 18 2 36 19 39 1 37 19 20 1 38 19 28 1 39 20 21 1 40 21 22 2 41 21 23 am BACKBONE|DICT|INTERRES 42 23 24 1 43 23 52 1 44 24 25 1 45 24 53 1 46 24 54 1 47 25 26 1 48 25 55 1 49 25 56 1 50 26 27 1 51 26 57 1 52 26 58 1 53 27 59 1 54 27 60 1 55 28 36 ar 56 28 29 ar 57 29 30 ar 58 29 61 1 59 30 34 ar 60 30 31 1 61 31 32 1 62 32 33 1 63 32 62 1 64 32 63 1 65 33 34 1 66 34 35 ar 67 35 36 ar 68 35 64 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT