@MOLECULE (2s)-2-amino-4-({[(2s,3s,4r,5r)-5-(4-amino-7h-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}sulfanyl)butanoic acid 47 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C1 1.2809 -0.8448 -0.6913 C.3 1 <1> 0.2335 2 C2 1.5000 -1.9970 0.3383 C.3 1 <1> 0.0398 3 C3 0.0645 -2.3534 0.7825 C.3 1 <1> 0.0827 4 C4 -0.7124 -1.0337 0.5213 C.3 1 <1> 0.0750 5 C5 -5.5665 0.1780 0.1507 C.3 1 <1> -0.0041 6 C6 1.9137 1.6234 -0.3735 C.ar 1 <1> -0.0091 7 C7 3.0867 2.3467 -0.2525 C.ar 1 <1> -0.2033 8 C8 5.6349 -0.8985 -0.3878 C.ar 1 <1> 0.3046 9 C9 -0.7511 -0.1504 1.7584 C.3 1 <1> -0.3842 10 C10 -3.5115 0.5808 1.5256 C.3 1 <1> -0.3189 11 C11 -4.2231 0.9326 0.2231 C.3 1 <1> -0.2737 12 H1 3.0246 -2.8497 -0.5354 H 1 <1> 0.3717 13 H2 0.1108 -3.7641 -0.6020 H 1 <1> 0.3498 14 H3 7.3074 2.5600 -0.0522 H 1 <1> 0.3244 15 H4 5.8529 3.4780 -0.0451 H 1 <1> 0.3147 16 H5 -6.2006 -1.7790 -0.1231 H 1 <1> 0.2706 17 H6 -4.6507 -1.5245 -0.6084 H 1 <1> 0.2636 18 C12 5.5863 1.4405 -0.2065 C.ar 1 <1> 0.4703 19 O1 -6.8441 0.0267 -1.9323 O.2 1 <1> -0.5057 20 O2 2.0819 -3.0944 -0.3047 O.3 1 <1> -0.5532 21 O3 -0.5458 -3.3505 0.0076 O.3 1 <1> -0.5384 22 O4 -6.5671 2.0204 -0.9669 O.3 1 <1> -0.5583 23 C13 -6.3765 0.6822 -1.0402 C.2 1 <1> 0.5746 24 H7 -7.1130 2.3895 -1.7053 H 1 <1> 0.3589 25 O5 -0.0251 -0.3510 -0.5322 O.3 1 <1> -0.3880 26 N1 6.3062 2.5922 -0.0879 N.pl3 1 <1> -0.5761 27 N2 -5.3494 -1.2708 0.0737 N.3 1 <1> -0.6313 28 N3 4.3002 -1.0578 -0.4627 N.ar 1 <1> -0.5673 29 N4 6.3002 0.2763 -0.2648 N.ar 1 <1> -0.5784 30 S1 -1.8305 1.3170 1.5699 S.3 1 <1> -0.0134 31 C14 3.5914 0.1087 -0.4046 C.ar 1 <1> 0.2981 32 C15 4.1708 1.4136 -0.2705 C.ar 1 <1> -0.3012 33 N5 2.2166 0.2528 -0.4543 N.ar 1 <1> -0.3306 34 H8 1.3584 -1.1848 -1.7568 H 1 <1> 0.1739 35 H9 2.1368 -1.6913 1.1963 H 1 <1> 0.1525 36 H10 0.0056 -2.7126 1.8287 H 1 <1> 0.1487 37 H11 -1.7142 -1.2413 0.0787 H 1 <1> 0.1748 38 H12 0.8888 1.9568 -0.4107 H 1 <1> 0.1943 39 H13 3.1772 3.4077 -0.1637 H 1 <1> 0.1662 40 H14 -1.0618 -0.7286 2.6476 H 1 <1> 0.1658 41 H15 0.2604 0.2514 1.9803 H 1 <1> 0.1821 42 H16 6.2575 -1.8084 -0.4303 H 1 <1> 0.1958 43 H17 -4.0737 0.9623 2.3980 H 1 <1> 0.1591 44 H18 -3.4653 -0.5197 1.6555 H 1 <1> 0.1793 45 H19 -3.5978 0.6854 -0.6595 H 1 <1> 0.1622 46 H20 -4.4101 2.0266 0.1570 H 1 <1> 0.1702 47 H21 -6.1666 0.3834 1.0832 H 1 <1> 0.1779 @BOND 1 19 23 2 2 34 1 1 3 24 22 1 4 23 22 1 5 23 5 1 6 1 25 1 7 1 33 1 8 1 2 1 9 45 11 1 10 17 27 1 11 13 21 1 12 12 20 1 13 25 4 1 14 28 31 ar 15 28 8 ar 16 33 31 ar 17 33 6 ar 18 42 8 1 19 38 6 1 20 31 32 ar 21 8 29 ar 22 6 7 ar 23 20 2 1 24 32 7 ar 25 32 18 ar 26 29 18 ar 27 7 39 1 28 18 26 1 29 16 27 1 30 26 14 1 31 26 15 1 32 21 3 1 33 27 5 1 34 37 4 1 35 5 11 1 36 5 47 1 37 46 11 1 38 11 10 1 39 2 3 1 40 2 35 1 41 4 3 1 42 4 9 1 43 3 36 1 44 10 30 1 45 10 44 1 46 10 43 1 47 30 9 1 48 9 41 1 49 9 40 1