@MOLECULE [(2r,3s,4r,5r)-5-(4-acetonyl-3-carbamoyl-pyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphate 79 83 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P -0.8141 3.2784 -1.4290 P.3 1 UNL1 0.2331 2 P 1.8388 3.9057 0.0639 P.3 1 UNL1 0.2011 3 O 0.1869 -1.0883 -3.4569 O.3 1 UNL1 -0.3654 4 O 1.1879 0.9532 3.2690 O.3 1 UNL1 -0.3508 5 O -2.9806 -0.9486 -2.6594 O.3 1 UNL1 -0.5520 6 O -2.0139 -3.2964 -2.3069 O.3 1 UNL1 -0.5448 7 O 3.4917 -0.7962 3.7707 O.3 1 UNL1 -0.5678 8 O 1.5963 -2.4808 3.1929 O.3 1 UNL1 -0.5255 9 O -0.7861 1.6593 -1.3172 O.3 1 UNL1 -0.3933 10 O 1.6803 2.7603 1.2290 O.3 1 UNL1 -0.3493 11 O 0.3084 3.9073 -0.5639 O.3 1 UNL1 -0.1627 12 O -0.5783 3.6079 -2.9787 O.3 1 UNL1 -0.3475 13 O -2.1801 3.6134 -1.0076 O.2 1 UNL1 -0.2672 14 O 1.6014 5.1326 0.8351 O.3 1 UNL1 -0.1760 15 O 2.8561 3.5559 -0.9310 O.2 1 UNL1 -0.3466 16 O -3.1627 -3.2518 0.5383 O.2 1 UNL1 -0.5409 17 O -5.5430 -0.0612 2.0823 O.2 1 UNL1 -0.5117 18 N 1.3028 -2.7279 -2.1773 N.ar 1 UNL1 -0.3848 19 N -0.6809 -0.1396 2.4072 N.pl3 1 UNL1 -0.1900 20 N 2.6958 -4.1351 -1.0398 N.ar 1 UNL1 -0.3359 21 N 2.6463 -0.6387 -1.9199 N.ar 1 UNL1 -0.4758 22 N 4.6381 -0.9568 -0.5872 N.ar 1 UNL1 -0.5933 23 N 5.2497 -3.0223 0.3352 N.pl3 1 UNL1 -0.5651 24 N -4.4533 -2.6271 2.2814 N.am 1 UNL1 -0.6456 25 C -1.7305 -0.8898 -2.0286 C.3 1 UNL1 0.0682 26 C -1.1219 -2.3070 -1.8591 C.3 1 UNL1 0.0107 27 C -0.6823 -0.1217 -2.8464 C.3 1 UNL1 0.0227 28 C 0.0609 -2.3463 -2.8714 C.3 1 UNL1 0.2670 29 C 2.9140 -0.4845 2.5222 C.3 1 UNL1 0.0363 30 C 1.5832 -1.2846 2.4877 C.3 1 UNL1 0.0715 31 C 2.4237 0.9737 2.5228 C.3 1 UNL1 0.0257 32 C 0.5954 -0.2957 3.1940 C.3 1 UNL1 0.1787 33 C 0.1579 0.8014 -1.9413 C.3 1 UNL1 -0.0089 34 C 2.1864 1.4514 1.0802 C.3 1 UNL1 -0.0473 35 C 2.3676 -1.9552 -1.7489 C.ar 1 UNL1 0.2996 36 C -1.4750 -1.2413 2.2647 C.2 1 UNL1 0.0312 37 C 1.5619 -4.0540 -1.7292 C.ar 1 UNL1 0.1236 38 C -1.0505 1.0676 1.8873 C.2 1 UNL1 0.1240 39 C 3.2281 -2.8506 -1.0171 C.ar 1 UNL1 -0.2205 40 C -2.6590 -1.1608 1.5459 C.2 1 UNL1 -0.2019 41 C -3.0554 0.0574 0.9678 C.3 1 UNL1 0.1730 42 C -2.2527 1.1766 1.1930 C.2 1 UNL1 -0.1750 43 C 4.3925 -2.2896 -0.4316 C.ar 1 UNL1 0.4499 44 C -4.2596 0.1621 0.1017 C.3 1 UNL1 -0.4476 45 C -3.4437 -2.4217 1.3805 C.2 1 UNL1 0.5948 46 C 3.7747 -0.2106 -1.3332 C.ar 1 UNL1 0.2849 47 C -5.5470 0.1001 0.8844 C.2 1 UNL1 0.5403 48 C -6.8128 0.2338 0.1088 C.3 1 UNL1 -0.5504 49 H -1.9644 -0.3818 -1.0728 H 1 UNL1 0.1590 50 H -0.8181 -2.5180 -0.8165 H 1 UNL1 0.1400 51 H -1.1212 0.4230 -3.7095 H 1 UNL1 0.1770 52 H -0.1044 -3.0625 -3.7211 H 1 UNL1 0.1762 53 H 3.6154 -0.7422 1.7042 H 1 UNL1 0.1695 54 H 1.2789 -1.5659 1.4560 H 1 UNL1 0.1658 55 H 3.0385 1.6841 3.1132 H 1 UNL1 0.1835 56 H 0.3270 -0.6029 4.2345 H 1 UNL1 0.1749 57 H 0.6100 0.2398 -1.1001 H 1 UNL1 0.1151 58 H 0.9804 1.2626 -2.5246 H 1 UNL1 0.1657 59 H 1.4241 0.8281 0.5687 H 1 UNL1 0.1156 60 H 3.1473 1.3910 0.5200 H 1 UNL1 0.1470 61 H -2.9487 -1.5264 -3.4570 H 1 UNL1 0.3381 62 H -2.6844 -3.4641 -1.5992 H 1 UNL1 0.3542 63 H 4.4233 -0.4944 3.8103 H 1 UNL1 0.3445 64 H 2.3286 -2.4775 3.8698 H 1 UNL1 0.3588 65 H -1.1317 -2.1891 2.7175 H 1 UNL1 0.2129 66 H 0.8875 -4.8708 -1.9441 H 1 UNL1 0.2047 67 H -0.3596 1.9449 2.0156 H 1 UNL1 0.2775 68 H -2.5460 2.1653 0.7830 H 1 UNL1 0.2517 69 H -4.2544 -0.6335 -0.6912 H 1 UNL1 0.2282 70 H -4.2287 1.1007 -0.5167 H 1 UNL1 0.2339 71 H 4.0275 0.8677 -1.4492 H 1 UNL1 0.2333 72 H 0.4315 3.6446 -3.1580 H 1 UNL1 0.3170 73 H 5.1416 -4.0194 0.3732 H 1 UNL1 0.3255 74 H 6.1252 -2.6282 0.6283 H 1 UNL1 0.3190 75 H -4.7801 -1.8894 2.8883 H 1 UNL1 0.3346 76 H -5.0176 -3.4557 2.2235 H 1 UNL1 0.3194 77 H -7.1451 -0.7461 -0.2709 H 1 UNL1 0.1871 78 H -7.6299 0.6158 0.7445 H 1 UNL1 0.1905 79 H -6.7266 0.9055 -0.7556 H 1 UNL1 0.1872 @BOND 1 52 28 1 2 51 27 1 3 61 5 1 4 3 28 1 5 3 27 1 6 72 12 1 7 12 1 1 8 28 18 1 9 28 26 1 10 27 25 1 11 27 33 1 12 5 25 1 13 58 33 1 14 6 26 1 15 6 62 1 16 18 35 ar 17 18 37 ar 18 25 26 1 19 25 49 1 20 66 37 1 21 33 9 1 22 33 57 1 23 21 35 ar 24 21 46 ar 25 26 50 1 26 35 39 ar 27 37 20 ar 28 71 46 1 29 1 9 1 30 1 13 2 31 1 11 1 32 46 22 ar 33 20 39 ar 34 39 43 ar 35 15 2 2 36 79 48 1 37 69 44 1 38 22 43 ar 39 11 2 1 40 70 44 1 41 43 23 1 42 77 48 1 43 2 14 1 44 2 10 1 45 44 47 1 46 44 41 1 47 48 78 1 48 48 47 1 49 23 73 1 50 23 74 1 51 60 34 1 52 16 45 2 53 59 34 1 54 68 42 1 55 47 17 2 56 41 42 1 57 41 40 1 58 34 10 1 59 34 31 1 60 42 38 2 61 45 40 1 62 45 24 am 63 54 30 1 64 40 36 2 65 53 29 1 66 38 67 1 67 38 19 1 68 76 24 1 69 36 19 1 70 36 65 1 71 24 75 1 72 19 32 1 73 30 29 1 74 30 8 1 75 30 32 1 76 29 31 1 77 29 7 1 78 31 55 1 79 31 4 1 80 8 64 1 81 32 4 1 82 32 56 1 83 7 63 1