@MOLECULE 8-azido-3'-o-(5-azido-2-nitrobenzoyl)adenosine 5'-(tetrahydrogen triphosphate) 65 68 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P -0.3258 -4.1244 0.4797 P.3 1 UNL1 0.3752 2 P 2.6710 -3.5099 0.9342 P.3 1 UNL1 0.4107 3 P 2.9977 -2.0457 -1.7333 P.3 1 UNL1 0.3962 4 O -1.5818 -0.0678 -0.4693 O.3 1 UNL1 -0.3635 5 O 0.6889 1.5152 0.7965 O.3 1 UNL1 -0.4035 6 O -1.3608 2.9263 1.3890 O.3 1 UNL1 -0.4984 7 O -1.0652 -2.7486 0.2467 O.3 1 UNL1 -0.1118 8 O 1.9722 1.5061 2.6619 O.2 1 UNL1 -0.4217 9 O 1.1385 -3.7597 0.9362 O.3 1 UNL1 -0.3335 10 O -0.8716 -4.6044 1.9032 O.3 1 UNL1 -0.3688 11 O -0.5073 -5.0206 -0.6412 O.2 1 UNL1 -0.2165 12 O 3.1095 -3.0024 -0.5022 O.3 1 UNL1 -0.2014 13 O 3.3324 -4.9452 0.8049 O.3 1 UNL1 -0.2842 14 O 3.0908 -2.7494 2.0859 O.2 1 UNL1 -0.1791 15 O 2.2248 4.0747 2.9988 O.2 1 UNL1 -0.3508 16 O 3.9563 5.3015 2.6432 O.2 1 UNL1 -0.4061 17 O 1.4642 -1.9185 -2.1100 O.3 1 UNL1 -0.2349 18 O 3.2840 -0.5434 -1.2419 O.3 1 UNL1 -0.5048 19 O 3.9342 -2.5365 -2.7245 O.2 1 UNL1 -0.2502 20 N -3.6009 1.0545 -0.1623 N.ar 1 UNL1 -0.3750 21 N -5.7473 1.6718 -0.7338 N.ar 1 UNL1 -0.3897 22 N -4.0997 -1.2769 0.5416 N.ar 1 UNL1 -0.4870 23 N -3.9273 3.3529 -0.8321 N.2 1 UNL1 -0.4415 24 N -6.4133 -1.9017 0.2280 N.ar 1 UNL1 -0.5666 25 N -8.0436 -0.4281 -0.5744 N.pl3 1 UNL1 -0.5453 26 N -4.6367 4.2610 -1.3395 N.2 1 UNL1 0.4695 27 N 3.1659 4.4301 2.3172 N.pl3 1 UNL1 0.6221 28 N 3.7737 2.4328 -2.9208 N.2 1 UNL1 -0.4257 29 N -5.0952 5.2063 -1.7536 N.2 1 UNL1 -0.1047 30 N 3.0599 1.5286 -3.4234 N.2 1 UNL1 0.4522 31 N 2.5104 0.7853 -4.0757 N.2 1 UNL1 -0.1397 32 C -0.3296 0.7435 1.4140 C.3 1 UNL1 0.0570 33 C -1.6415 1.5574 1.3024 C.3 1 UNL1 0.0428 34 C -2.1422 1.1683 -0.1204 C.3 1 UNL1 0.2321 35 C -0.5724 -0.4603 0.4746 C.3 1 UNL1 0.0525 36 C -1.0495 -1.6968 1.2425 C.3 1 UNL1 -0.0940 37 C -4.4104 -0.0580 0.0446 C.ar 1 UNL1 0.3200 38 C -4.4727 2.0760 -0.6282 C.ar 1 UNL1 0.3610 39 C -5.7416 0.3365 -0.3349 C.ar 1 UNL1 -0.2027 40 C 1.7711 1.8751 1.5420 C.2 1 UNL1 0.6023 41 C -6.7510 -0.6592 -0.2321 C.ar 1 UNL1 0.4662 42 C 2.6554 2.6625 0.6355 C.ar 1 UNL1 -0.0198 43 C -5.1299 -2.1468 0.5885 C.ar 1 UNL1 0.2995 44 C 3.3515 3.8125 1.0091 C.ar 1 UNL1 -0.0931 45 C 2.7834 2.1732 -0.6612 C.ar 1 UNL1 -0.2315 46 C 4.2311 4.4329 0.1084 C.ar 1 UNL1 -0.0575 47 C 3.6275 2.8187 -1.5762 C.ar 1 UNL1 0.2182 48 C 4.3808 3.9404 -1.1781 C.ar 1 UNL1 -0.1877 49 H -0.0587 0.4694 2.4514 H 1 UNL1 0.1734 50 H -2.3648 1.2941 2.1037 H 1 UNL1 0.1546 51 H -1.8161 1.9025 -0.9079 H 1 UNL1 0.1704 52 H 0.2994 -0.6893 -0.1829 H 1 UNL1 0.1985 53 H -0.4386 -1.8535 2.1543 H 1 UNL1 0.1531 54 H -2.1219 -1.6097 1.5376 H 1 UNL1 0.1786 55 H -2.0528 3.4305 0.8958 H 1 UNL1 0.3279 56 H -4.9058 -3.1656 0.9594 H 1 UNL1 0.2096 57 H 2.1993 1.2935 -0.9614 H 1 UNL1 0.2124 58 H -8.3147 0.4808 -0.8956 H 1 UNL1 0.3267 59 H -8.7347 -1.1463 -0.4858 H 1 UNL1 0.3251 60 H -0.1302 -5.0842 2.4180 H 1 UNL1 0.3244 61 H 4.7958 5.3185 0.4285 H 1 UNL1 0.1961 62 H 5.0576 4.4206 -1.8897 H 1 UNL1 0.1891 63 H 3.1123 -5.3334 -0.1302 H 1 UNL1 0.3278 64 H 1.4230 -1.1527 -2.8097 H 1 UNL1 0.2999 65 H 4.0433 -0.5148 -0.5734 H 1 UNL1 0.3454 @BOND 1 31 30 2 2 30 28 2 3 28 47 1 4 64 17 1 5 19 3 2 6 17 3 1 7 62 48 1 8 29 26 2 9 3 18 1 10 3 12 1 11 47 48 ar 12 47 45 ar 13 26 23 2 14 18 65 1 15 48 46 ar 16 57 45 1 17 51 34 1 18 58 25 1 19 23 38 1 20 21 38 ar 21 21 39 ar 22 45 42 ar 23 11 1 2 24 38 20 ar 25 25 59 1 26 25 41 1 27 12 2 1 28 4 34 1 29 4 35 1 30 39 41 ar 31 39 37 ar 32 41 24 ar 33 52 35 1 34 20 34 1 35 20 37 ar 36 63 13 1 37 34 33 1 38 37 22 ar 39 46 61 1 40 46 44 ar 41 24 43 ar 42 7 1 1 43 7 36 1 44 35 36 1 45 35 32 1 46 1 9 1 47 1 10 1 48 22 43 ar 49 43 56 1 50 42 44 ar 51 42 40 1 52 5 32 1 53 5 40 1 54 13 2 1 55 55 6 1 56 2 9 1 57 2 14 2 58 44 27 1 59 36 54 1 60 36 53 1 61 33 6 1 62 33 32 1 63 33 50 1 64 32 49 1 65 40 8 2 66 10 60 1 67 27 16 2 68 27 15 2