@MOLECULE 2'-o-[2-(methylamino)benzoyl]adenosine 5'-(tetrahydrogen triphosphate) 64 67 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.7621 0.5269 -0.7125 C.3 1 UNL1 0.2524 2 C 1.7885 -0.6494 0.3059 C.3 1 UNL1 -0.0016 3 C 0.3989 -1.3200 0.1747 C.3 1 UNL1 0.0897 4 C -0.4433 -0.2939 -0.6190 C.3 1 UNL1 0.0120 5 C 1.5142 2.5261 0.9247 C.ar 1 UNL1 0.1307 6 C 5.2314 3.1232 -1.4478 C.ar 1 UNL1 0.3040 7 C 4.8666 -2.1855 -1.6937 C.ar 1 UNL1 0.0428 8 C 7.3397 -2.8781 -0.5882 C.ar 1 UNL1 -0.3420 9 C 5.8952 -2.6041 -2.5143 C.ar 1 UNL1 -0.2953 10 C 7.1326 -2.9507 -1.9482 C.ar 1 UNL1 0.0012 11 C -1.4543 0.5343 0.1969 C.3 1 UNL1 -0.0343 12 C 7.7488 -2.6253 2.2689 C.3 1 UNL1 -0.2295 13 H 1.0823 -2.5242 -1.2403 H 1 UNL1 0.3200 14 H 5.3091 6.3110 0.7718 H 1 UNL1 0.3232 15 H 3.8454 5.9515 1.6184 H 1 UNL1 0.3269 16 H 5.7339 -1.9429 2.1934 H 1 UNL1 0.3465 17 C 4.3852 4.5603 0.2112 C.ar 1 UNL1 0.4685 18 C 5.0379 -2.0960 -0.3016 C.ar 1 UNL1 -0.3449 19 C 6.2948 -2.4415 0.2738 C.ar 1 UNL1 0.3485 20 O 3.9881 -1.2383 1.6809 O.2 1 UNL1 -0.5538 21 O -3.1426 -2.5376 0.4425 O.2 1 UNL1 -0.1570 22 O -6.9747 -0.4142 2.2986 O.2 1 UNL1 -0.1239 23 O -7.0637 -1.3285 -2.3185 O.2 1 UNL1 -0.1750 24 O 0.4319 -2.5406 -0.5037 O.3 1 UNL1 -0.4984 25 O -2.5619 -1.0324 2.4131 O.3 1 UNL1 -0.3898 26 O -5.6586 1.5790 1.4144 O.3 1 UNL1 -0.3608 27 O -5.3846 0.7077 -2.1790 O.3 1 UNL1 -0.4161 28 O -7.8025 1.0620 -1.9476 O.3 1 UNL1 -0.2897 29 C 3.9594 -1.5884 0.5229 C.2 1 UNL1 0.6645 30 O 2.7820 -1.5191 -0.1890 O.3 1 UNL1 -0.4349 31 O -2.7801 0.0114 0.1028 O.3 1 UNL1 -0.3234 32 O -4.7811 -0.8361 1.3152 O.3 1 UNL1 -0.2311 33 O -6.6353 -0.2106 -0.1569 O.3 1 UNL1 -0.2406 34 H -3.1026 -0.4099 3.0152 H 1 UNL1 0.3266 35 H -4.9831 1.8174 0.6816 H 1 UNL1 0.3233 36 H -4.5646 0.1197 -2.0115 H 1 UNL1 0.3417 37 H -7.4738 1.9418 -1.5311 H 1 UNL1 0.3070 38 O 0.4498 0.6674 -1.1949 O.3 1 UNL1 -0.4260 39 N 4.5234 5.7091 0.9227 N.pl3 1 UNL1 -0.5543 40 N 2.1792 3.6402 1.2211 N.ar 1 UNL1 -0.3371 41 N 4.2452 2.2046 -1.3688 N.ar 1 UNL1 -0.5071 42 N 5.3417 4.2614 -0.7195 N.ar 1 UNL1 -0.5725 43 N 6.4633 -2.3728 1.6259 N.pl3 1 UNL1 -0.4914 44 P -3.2957 -1.2214 1.0070 P.3 1 UNL1 0.3810 45 P -6.0781 0.0589 1.2726 P.3 1 UNL1 0.4143 46 P -6.7046 -0.0635 -1.7252 P.3 1 UNL1 0.4071 47 C 3.2950 2.5004 -0.4488 C.ar 1 UNL1 0.2959 48 C 3.2976 3.6649 0.3896 C.ar 1 UNL1 -0.2032 49 N 2.1601 1.7841 -0.0953 N.ar 1 UNL1 -0.3712 50 H 2.4096 0.3419 -1.6167 H 1 UNL1 0.1956 51 H 1.9998 -0.3287 1.3498 H 1 UNL1 0.1816 52 H -0.0309 -1.6024 1.1620 H 1 UNL1 0.1811 53 H -0.9300 -0.7747 -1.5009 H 1 UNL1 0.1779 54 H 0.5937 2.1962 1.3780 H 1 UNL1 0.1936 55 H -1.1034 0.7227 1.2276 H 1 UNL1 0.1234 56 H -1.6078 1.5222 -0.3071 H 1 UNL1 0.1487 57 H 6.0340 2.9339 -2.1829 H 1 UNL1 0.2017 58 H 3.9042 -1.9031 -2.1311 H 1 UNL1 0.1595 59 H 8.3030 -3.1482 -0.1718 H 1 UNL1 0.1619 60 H 5.7570 -2.6562 -3.5893 H 1 UNL1 0.1594 61 H 7.9446 -3.2761 -2.6037 H 1 UNL1 0.1415 62 H 8.0806 -3.6660 2.0932 H 1 UNL1 0.1505 63 H 8.5361 -1.9402 1.9049 H 1 UNL1 0.1464 64 H 7.6515 -2.4846 3.3605 H 1 UNL1 0.1542 @BOND 1 60 9 1 2 61 10 1 3 9 10 ar 4 9 7 ar 5 23 46 2 6 57 6 1 7 27 36 1 8 27 46 1 9 58 7 1 10 10 8 ar 11 28 46 1 12 28 37 1 13 46 33 1 14 7 18 ar 15 50 1 1 16 53 4 1 17 6 41 ar 18 6 42 ar 19 41 47 ar 20 13 24 1 21 38 1 1 22 38 4 1 23 42 17 ar 24 1 49 1 25 1 2 1 26 4 3 1 27 4 11 1 28 8 59 1 29 8 19 ar 30 24 3 1 31 47 49 ar 32 47 48 ar 33 56 11 1 34 18 19 ar 35 18 29 1 36 30 2 1 37 30 29 1 38 33 45 1 39 49 5 ar 40 31 11 1 41 31 44 1 42 3 2 1 43 3 52 1 44 11 55 1 45 17 48 ar 46 17 39 1 47 19 43 1 48 2 51 1 49 48 40 ar 50 21 44 2 51 29 20 2 52 35 26 1 53 14 39 1 54 39 15 1 55 5 40 ar 56 5 54 1 57 44 32 1 58 44 25 1 59 45 32 1 60 45 26 1 61 45 22 2 62 43 16 1 63 43 12 1 64 63 12 1 65 62 12 1 66 12 64 1 67 25 34 1