@MOLECULE (2s,3r)-2-[({9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-9h-purin-6-yl}carbamoyl)amino]-3-hydroxybutanoic acid (non-preferred name) 49 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C1* -4.0296 0.5705 0.1847 C.3 1 UNL1 0.2469 2 C2* -4.7357 0.6610 -1.2007 C.3 1 UNL1 0.0307 3 C3* -6.0040 -0.2213 -1.0518 C.3 1 UNL1 0.0441 4 C4* -5.9430 -0.7916 0.3743 C.3 1 UNL1 0.0338 5 CA 5.7005 -0.0694 -0.3278 C.3 1 UNL1 -0.0509 6 CB 6.4774 -0.0580 1.0349 C.3 1 UNL1 0.1798 7 C -2.1913 -1.1891 -0.2683 C.ar 1 UNL1 0.1531 8 C -0.1635 2.6180 0.8196 C.ar 1 UNL1 0.2872 9 C5* -5.9925 -2.3208 0.4499 C.3 1 UNL1 -0.0312 10 CG2 6.0446 1.1228 1.8926 C.3 1 UNL1 -0.5034 11 H2* -5.6811 2.3656 -0.8441 H 1 UNL1 0.3310 12 H3* -7.2403 1.0439 -1.9473 H 1 UNL1 0.3319 13 H5* -6.2332 -2.4525 2.4083 H 1 UNL1 0.3208 14 HG1 5.3194 -1.3745 1.9396 H 1 UNL1 0.3280 15 H 1.8660 -1.1538 -0.1605 H 1 UNL1 0.3442 16 H 4.1607 -1.5143 -0.4112 H 1 UNL1 0.3314 17 C 0.8812 0.6049 0.2115 C.ar 1 UNL1 0.4681 18 O 3.5472 1.5966 -0.1498 O.2 1 UNL1 -0.4390 19 O 5.9780 -1.9941 -1.8090 O.2 1 UNL1 -0.4997 20 O2* -5.0584 1.9798 -1.5097 O.3 1 UNL1 -0.5026 21 O3* -7.1611 0.5832 -1.0785 O.3 1 UNL1 -0.5335 22 O5* -6.7115 -2.7189 1.5933 O.3 1 UNL1 -0.5270 23 OXT 7.6467 -0.5229 -1.5678 O.3 1 UNL1 -0.5524 24 OG1 6.2690 -1.2720 1.7045 O.3 1 UNL1 -0.5447 25 C 3.3150 0.4144 -0.1354 C.2 1 UNL1 0.7049 26 C 6.4065 -0.9932 -1.3005 C.2 1 UNL1 0.6126 27 HXT 8.1719 -1.1033 -2.1769 H 1 UNL1 0.3639 28 O4* -4.7053 -0.3918 0.9665 O.3 1 UNL1 -0.4268 29 N 2.0168 -0.1497 -0.0390 N.am 1 UNL1 -0.5528 30 N 4.3307 -0.5542 -0.1255 N.am 1 UNL1 -0.6140 31 N -0.8619 -1.2538 -0.2773 N.ar 1 UNL1 -0.3406 32 N -1.4312 2.1802 0.6867 N.ar 1 UNL1 -0.4751 33 N 0.9687 1.8938 0.6050 N.ar 1 UNL1 -0.4912 34 C -1.5282 0.8812 0.3137 C.ar 1 UNL1 0.2795 35 C -0.4042 0.0160 0.0710 C.ar 1 UNL1 -0.1831 36 N -2.6558 0.1085 0.0662 N.ar 1 UNL1 -0.3650 37 H1* -4.0514 1.5399 0.7540 H 1 UNL1 0.1893 38 H2* -4.0801 0.3574 -2.0457 H 1 UNL1 0.1723 39 H3* -6.0878 -0.9914 -1.8438 H 1 UNL1 0.1389 40 H4* -6.7397 -0.3369 1.0177 H 1 UNL1 0.1846 41 H -2.8721 -2.0015 -0.4724 H 1 UNL1 0.1975 42 H5*1 -6.5837 -2.7631 -0.3771 H 1 UNL1 0.1526 43 H5*2 -4.9838 -2.7695 0.4680 H 1 UNL1 0.1329 44 H -0.0165 3.6667 1.1351 H 1 UNL1 0.2098 45 HA 5.7047 0.9820 -0.7459 H 1 UNL1 0.2066 46 HB 7.5786 -0.0609 0.8496 H 1 UNL1 0.1560 47 HG21 6.4481 1.0261 2.9090 H 1 UNL1 0.1632 48 HG22 6.3958 2.0778 1.4825 H 1 UNL1 0.1616 49 HG23 4.9512 1.1991 1.9804 H 1 UNL1 0.1756 @BOND 1 27 23 1 2 38 2 1 3 12 21 1 4 39 3 1 5 19 26 2 6 23 26 1 7 20 2 1 8 20 11 1 9 26 5 1 10 2 3 1 11 2 1 1 12 21 3 1 13 3 4 1 14 45 5 1 15 41 7 1 16 16 30 1 17 42 9 1 18 5 30 1 19 5 6 1 20 31 7 ar 21 31 35 ar 22 7 36 ar 23 15 29 1 24 18 25 2 25 25 30 am 26 25 29 am 27 29 17 1 28 36 1 1 29 36 34 ar 30 35 17 ar 31 35 34 ar 32 1 37 1 33 1 28 1 34 17 33 ar 35 34 32 ar 36 4 9 1 37 4 28 1 38 4 40 1 39 9 43 1 40 9 22 1 41 33 8 ar 42 32 8 ar 43 8 44 1 44 46 6 1 45 6 24 1 46 6 10 1 47 48 10 1 48 22 13 1 49 24 14 1 50 10 49 1 51 10 47 1