@MOLECULE 3'-{[n-(4-azido-2-nitrobenzoyl)-o-methyl-l-tyrosyl]amino}-3'-deoxy-n,n-dimethyladenosine 79 83 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 3.5505 -1.4204 1.1749 O.3 1 UNL1 -0.3940 2 O 1.3846 0.8715 0.7066 O.3 1 UNL1 -0.5473 3 O 4.6844 -3.5701 0.1326 O.3 1 UNL1 -0.5190 4 O -0.3100 -2.9231 -1.4263 O.2 1 UNL1 -0.5420 5 O -1.9473 0.0527 1.7063 O.2 1 UNL1 -0.5054 6 O -8.2159 -2.0271 0.5772 O.3 1 UNL1 -0.3172 7 O -0.9446 3.6770 -0.0871 O.2 1 UNL1 -0.3186 8 O -0.8763 1.5784 -0.5795 O.2 1 UNL1 -0.4472 9 N 4.7299 0.2063 0.0260 N.ar 1 UNL1 -0.3831 10 N 0.3356 -1.4890 0.2103 N.am 1 UNL1 -0.5680 11 N 6.3464 0.1099 -1.5782 N.ar 1 UNL1 -0.3400 12 N 6.1347 0.9787 1.9158 N.ar 1 UNL1 -0.5090 13 N -2.6284 -0.9485 -0.2061 N.am 1 UNL1 -0.5780 14 N 9.2959 1.0062 -0.8588 N.pl3 1 UNL1 -0.3239 15 N 8.4544 1.2866 1.3071 N.ar 1 UNL1 -0.5914 16 N -1.4751 2.6013 -0.2512 N.pl3 1 UNL1 0.6236 17 N -5.8302 4.6220 -0.5024 N.2 1 UNL1 -0.4177 18 N -7.0781 4.7027 -0.4225 N.2 1 UNL1 0.4276 19 N -8.1684 5.0101 -0.4281 N.2 1 UNL1 -0.1367 20 C 1.6786 -1.3404 -0.3323 C.3 1 UNL1 -0.0183 21 C 2.2275 0.1113 -0.1079 C.3 1 UNL1 0.0700 22 C 2.6808 -2.2542 0.4206 C.3 1 UNL1 0.0346 23 C 3.5030 -0.0797 0.7595 C.3 1 UNL1 0.2694 24 C 3.5310 -3.1106 -0.5334 C.3 1 UNL1 -0.0508 25 C 5.9202 0.5964 0.6342 C.ar 1 UNL1 0.3079 26 C -0.5904 -2.2541 -0.4531 C.2 1 UNL1 0.5455 27 C 5.0612 -0.1036 -1.3210 C.ar 1 UNL1 0.1126 28 C -2.0082 -2.2246 0.1583 C.3 1 UNL1 0.0153 29 C 6.9285 0.5463 -0.3882 C.ar 1 UNL1 -0.2101 30 C -2.8514 -3.3992 -0.3801 C.3 1 UNL1 -0.3019 31 C 8.2488 0.9253 -0.0046 C.ar 1 UNL1 0.4444 32 C -4.3073 -3.1254 -0.1663 C.ar 1 UNL1 -0.0608 33 C 7.4198 1.3057 2.1751 C.ar 1 UNL1 0.3039 34 C -2.5990 0.0981 0.6828 C.2 1 UNL1 0.5877 35 C -5.1490 -2.9194 -1.2575 C.ar 1 UNL1 -0.1103 36 C -4.8155 -3.0107 1.1353 C.ar 1 UNL1 -0.0965 37 C 10.6519 1.2682 -0.3750 C.3 1 UNL1 -0.2331 38 C 9.1717 0.4897 -2.2228 C.3 1 UNL1 -0.2372 39 C -3.4668 1.2603 0.3251 C.ar 1 UNL1 -0.1191 40 C -6.4839 -2.5612 -1.0703 C.ar 1 UNL1 -0.2942 41 C -6.1358 -2.6477 1.3448 C.ar 1 UNL1 -0.2500 42 C -6.9596 -2.4146 0.2306 C.ar 1 UNL1 0.2342 43 C -2.9207 2.4817 -0.0804 C.ar 1 UNL1 0.0136 44 C -4.8469 1.1409 0.4656 C.ar 1 UNL1 -0.0657 45 C -3.7194 3.5879 -0.3383 C.ar 1 UNL1 -0.1406 46 C -5.6761 2.2275 0.1996 C.ar 1 UNL1 -0.2267 47 C -5.1150 3.4486 -0.1998 C.ar 1 UNL1 0.2018 48 C -9.1581 -1.8620 -0.4730 C.3 1 UNL1 -0.2027 49 H 1.6658 -1.5847 -1.4277 H 1 UNL1 0.1710 50 H 2.4065 0.6424 -1.0622 H 1 UNL1 0.1404 51 H 2.1975 -2.8817 1.2023 H 1 UNL1 0.1706 52 H 3.4857 0.5206 1.7158 H 1 UNL1 0.2145 53 H 0.0640 -0.8530 0.9628 H 1 UNL1 0.3535 54 H 3.8400 -2.5656 -1.4417 H 1 UNL1 0.1159 55 H 3.0019 -4.0369 -0.8273 H 1 UNL1 0.1527 56 H 0.6060 1.2150 0.2150 H 1 UNL1 0.3521 57 H 4.3259 -0.4409 -2.0326 H 1 UNL1 0.1907 58 H -1.9328 -2.2994 1.2815 H 1 UNL1 0.1834 59 H 5.1557 -2.7929 0.5161 H 1 UNL1 0.3277 60 H -2.6181 -3.5765 -1.4543 H 1 UNL1 0.1815 61 H -2.5410 -4.3401 0.1214 H 1 UNL1 0.1726 62 H -3.1450 -0.9138 -1.0716 H 1 UNL1 0.3277 63 H 7.6553 1.6158 3.2087 H 1 UNL1 0.1993 64 H -4.7671 -3.0356 -2.2723 H 1 UNL1 0.1554 65 H -4.1641 -3.1977 1.9906 H 1 UNL1 0.1619 66 H 11.1906 1.9065 -1.0952 H 1 UNL1 0.1446 67 H 10.6309 1.8039 0.5982 H 1 UNL1 0.1886 68 H 11.2111 0.3283 -0.2250 H 1 UNL1 0.1443 69 H 8.9053 -0.5851 -2.2289 H 1 UNL1 0.1635 70 H 8.3604 1.0245 -2.7604 H 1 UNL1 0.1772 71 H 10.1075 0.6287 -2.7843 H 1 UNL1 0.1466 72 H -7.1265 -2.4062 -1.9296 H 1 UNL1 0.1625 73 H -6.5455 -2.5473 2.3472 H 1 UNL1 0.1743 74 H -5.2837 0.1888 0.7911 H 1 UNL1 0.1847 75 H -3.2882 4.5510 -0.6392 H 1 UNL1 0.2112 76 H -6.7534 2.1153 0.3118 H 1 UNL1 0.1714 77 H -10.0687 -1.5824 0.0752 H 1 UNL1 0.1554 78 H -9.3122 -2.8022 -1.0122 H 1 UNL1 0.1378 79 H -8.8548 -1.0576 -1.1489 H 1 UNL1 0.1313 @BOND 1 71 38 1 2 70 38 1 3 64 35 1 4 69 38 1 5 38 14 1 6 57 27 1 7 72 40 1 8 11 27 ar 9 11 29 ar 10 60 30 1 11 54 24 1 12 49 20 1 13 4 26 2 14 27 9 ar 15 35 40 ar 16 35 32 ar 17 79 48 1 18 66 37 1 19 62 13 1 20 40 42 ar 21 50 21 1 22 78 48 1 23 14 37 1 24 14 31 1 25 55 24 1 26 75 45 1 27 8 16 2 28 24 3 1 29 24 22 1 30 17 18 2 31 17 47 1 32 48 77 1 33 48 6 1 34 26 28 1 35 26 10 am 36 19 18 2 37 29 31 ar 38 29 25 ar 39 30 32 1 40 30 61 1 41 30 28 1 42 37 68 1 43 37 67 1 44 45 47 ar 45 45 43 ar 46 20 21 1 47 20 10 1 48 20 22 1 49 16 7 2 50 16 43 1 51 13 28 1 52 13 34 am 53 47 46 ar 54 32 36 ar 55 21 2 1 56 21 23 1 57 43 39 ar 58 31 15 ar 59 9 25 ar 60 9 23 1 61 3 59 1 62 28 58 1 63 46 76 1 64 46 44 ar 65 10 53 1 66 56 2 1 67 42 6 1 68 42 41 ar 69 39 44 ar 70 39 34 1 71 22 1 1 72 22 51 1 73 44 74 1 74 25 12 ar 75 34 5 2 76 23 1 1 77 23 52 1 78 36 41 ar 79 36 65 1 80 15 33 ar 81 41 73 1 82 12 33 ar 83 33 63 1