@MOLECULE 2'-o-{4-[(4-azido-2-nitrophenyl)amino]butanoyl}adenosine 5'-(trihydrogen diphosphate) 69 72 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P 5.9141 -0.1068 -0.3098 P.3 1 UNL1 0.3615 2 P 4.0323 2.3398 0.0548 P.3 1 UNL1 0.3797 3 O 2.0990 -1.0473 1.0157 O.3 1 UNL1 -0.4270 4 O -0.5736 -3.1674 0.2489 O.3 1 UNL1 -0.3745 5 O 1.6448 -4.1222 1.2159 O.3 1 UNL1 -0.5182 6 O 5.0182 -1.3663 0.0740 O.3 1 UNL1 -0.2235 7 O -0.3212 -4.5669 -1.4913 O.2 1 UNL1 -0.5210 8 O 4.9550 1.1333 -0.3714 O.3 1 UNL1 -0.3559 9 O 6.1635 -0.2650 -1.8786 O.3 1 UNL1 -0.3456 10 O 7.0777 -0.0869 0.5478 O.2 1 UNL1 -0.1890 11 O 3.3148 1.8887 1.3952 O.3 1 UNL1 -0.3497 12 O 5.0019 3.4758 0.5734 O.3 1 UNL1 -0.2589 13 O 3.2687 2.7087 -1.1199 O.2 1 UNL1 -0.1938 14 O -5.0817 -1.7465 1.6155 O.2 1 UNL1 -0.4902 15 O -5.5172 0.2459 2.2664 O.2 1 UNL1 -0.3870 16 N 0.1259 -0.0789 0.3695 N.ar 1 UNL1 -0.3924 17 N -0.0177 1.9315 -0.6968 N.ar 1 UNL1 -0.3192 18 N -1.4952 0.3623 2.1979 N.ar 1 UNL1 -0.5052 19 N -2.4059 2.5999 2.1312 N.ar 1 UNL1 -0.5628 20 N -1.7875 4.2080 0.5491 N.pl3 1 UNL1 -0.5665 21 N -3.9422 -2.1757 -0.6618 N.pl3 1 UNL1 -0.4673 22 N -5.0976 -0.5285 1.4236 N.pl3 1 UNL1 0.6780 23 N -4.7255 3.2714 -1.4971 N.2 1 UNL1 -0.4017 24 N -3.9079 4.1729 -1.7582 N.2 1 UNL1 0.4380 25 N -3.3792 5.1408 -2.0372 N.2 1 UNL1 -0.2348 26 C 0.5989 -2.4853 -0.1344 C.3 1 UNL1 0.0222 27 C 1.9064 -3.2710 0.1264 C.3 1 UNL1 0.0465 28 C 0.7116 -1.3037 0.8654 C.3 1 UNL1 0.2766 29 C 2.8848 -2.1551 0.5669 C.3 1 UNL1 0.0417 30 C 3.7814 -1.6833 -0.5879 C.3 1 UNL1 -0.0662 31 C -0.7791 0.6915 1.0977 C.ar 1 UNL1 0.2968 32 C 0.5769 0.7470 -0.7048 C.ar 1 UNL1 0.1540 33 C -0.8512 1.9550 0.4223 C.ar 1 UNL1 -0.2080 34 C -0.9607 -4.2072 -0.5375 C.2 1 UNL1 0.6167 35 C -2.2911 -4.7046 -0.0598 C.3 1 UNL1 -0.3412 36 C -1.6726 2.9390 1.0290 C.ar 1 UNL1 0.4567 37 C -3.3140 -4.5122 -1.1828 C.3 1 UNL1 -0.2778 38 C -3.3782 -3.0597 -1.6845 C.3 1 UNL1 -0.0747 39 C -2.3015 1.3503 2.6455 C.ar 1 UNL1 0.3061 40 C -3.9936 -0.8315 -0.8096 C.ar 1 UNL1 0.3396 41 C -4.6122 -0.0081 0.1809 C.ar 1 UNL1 -0.2804 42 C -3.4573 -0.1871 -1.9694 C.ar 1 UNL1 -0.3221 43 C -4.7730 1.3707 -0.0439 C.ar 1 UNL1 0.0185 44 C -3.6212 1.1586 -2.1729 C.ar 1 UNL1 -0.0229 45 C -4.3231 1.9414 -1.2245 C.ar 1 UNL1 -0.0099 46 H 0.5130 -2.1704 -1.1946 H 1 UNL1 0.1523 47 H 2.2315 -3.8698 -0.7453 H 1 UNL1 0.1463 48 H 0.2897 -1.5598 1.8797 H 1 UNL1 0.2052 49 H 3.4838 -2.4359 1.4658 H 1 UNL1 0.1790 50 H 3.2895 -0.8748 -1.1620 H 1 UNL1 0.1508 51 H 4.0176 -2.5139 -1.2868 H 1 UNL1 0.1301 52 H 2.3997 -4.7307 1.3658 H 1 UNL1 0.3189 53 H 1.3084 0.4032 -1.4214 H 1 UNL1 0.2034 54 H -2.2086 -5.7782 0.2196 H 1 UNL1 0.1820 55 H -2.6084 -4.1757 0.8695 H 1 UNL1 0.1974 56 H -3.0508 -5.1656 -2.0447 H 1 UNL1 0.1656 57 H -4.3126 -4.8568 -0.8449 H 1 UNL1 0.1645 58 H -2.3604 -2.7073 -1.9797 H 1 UNL1 0.1498 59 H -4.0168 -3.0088 -2.6005 H 1 UNL1 0.1502 60 H -2.9328 1.1249 3.5265 H 1 UNL1 0.2153 61 H -1.1395 4.5278 -0.1504 H 1 UNL1 0.3309 62 H -2.3276 4.8899 1.0515 H 1 UNL1 0.3254 63 H 5.9115 0.6193 -2.3459 H 1 UNL1 0.3333 64 H -4.2850 -2.6027 0.2046 H 1 UNL1 0.3560 65 H -2.9108 -0.7762 -2.7008 H 1 UNL1 0.1712 66 H -5.2701 1.9942 0.7171 H 1 UNL1 0.2085 67 H -3.2179 1.6370 -3.0690 H 1 UNL1 0.1640 68 H 2.7233 1.0679 1.2091 H 1 UNL1 0.3379 69 H 5.4750 3.1352 1.4294 H 1 UNL1 0.3168 @BOND 1 67 44 1 2 65 42 1 3 59 38 1 4 63 9 1 5 44 42 ar 6 44 45 ar 7 56 37 1 8 25 24 2 9 58 38 1 10 42 40 ar 11 9 1 1 12 24 23 2 13 38 37 1 14 38 21 1 15 23 45 1 16 7 34 2 17 53 32 1 18 51 30 1 19 45 43 ar 20 46 26 1 21 37 57 1 22 37 35 1 23 50 30 1 24 13 2 2 25 40 21 1 26 40 41 ar 27 47 27 1 28 32 17 ar 29 32 16 ar 30 17 33 ar 31 21 64 1 32 30 6 1 33 30 29 1 34 34 35 1 35 34 4 1 36 8 1 1 37 8 2 1 38 1 6 1 39 1 10 2 40 61 20 1 41 26 27 1 42 26 4 1 43 26 28 1 44 35 54 1 45 35 55 1 46 43 41 ar 47 43 66 1 48 2 12 1 49 2 11 1 50 27 29 1 51 27 5 1 52 41 22 1 53 16 28 1 54 16 31 ar 55 33 36 ar 56 33 31 ar 57 20 36 1 58 20 62 1 59 29 3 1 60 29 49 1 61 12 69 1 62 28 3 1 63 28 48 1 64 36 19 ar 65 31 18 ar 66 68 11 1 67 5 52 1 68 22 14 2 69 22 15 2 70 19 39 ar 71 18 39 ar 72 39 60 1