@MOLECULE (2r,3r,4r,5r)-5-({[{[{[(2r,3r,4r,5r)-5-(6-amino-9h-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-(3-carbamothioyl-1-pyridiniumyl)-4-hydroxytetrahydro-3-furanolate 76 79 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 1.1905 3.0959 3.0146 S.2 1 UNL1 -0.4668 2 P 5.2604 1.2140 -0.7522 P.3 1 UNL1 0.3592 3 P -3.1659 2.5771 -1.5391 P.3 1 UNL1 0.3759 4 P -4.5914 0.8002 0.4885 P.3 1 UNL1 0.3807 5 O 0.5858 1.3808 -0.1643 O.3 1 UNL1 -0.4176 6 O 3.8919 2.0616 -0.7091 O.3 1 UNL1 -0.2664 7 O -0.9994 -2.1258 0.0952 O.3 1 UNL1 -0.3200 8 O 2.3497 4.0697 -0.7405 O.3 1 UNL1 -0.5171 9 O -1.7452 1.8593 -1.3514 O.3 1 UNL1 -0.2856 10 O -2.3858 -3.2029 -2.2617 O.3 1 UNL1 -0.5376 11 O -1.6668 -5.1992 -0.6182 O.2 1 UNL1 -0.4519 12 O -3.2848 -0.0215 0.8827 O.3 1 UNL1 -0.2568 13 O -3.9991 2.0366 -0.3021 O.3 1 UNL1 -0.1365 14 O 5.2320 0.2845 0.5158 O.3 1 UNL1 -0.2948 15 O 5.0105 0.2280 -1.9900 O.3 1 UNL1 -0.4271 16 O 6.3757 2.1396 -0.7746 O.2 1 UNL1 -0.2065 17 O -3.7409 1.9457 -2.8767 O.3 1 UNL1 -0.3566 18 O -3.2714 4.0220 -1.4882 O.2 1 UNL1 -0.2025 19 O -5.3234 -0.1856 -0.5281 O.3 1 UNL1 -0.4011 20 O -5.3553 1.3762 1.5762 O.2 1 UNL1 -0.2240 21 N 1.5730 -0.5392 -0.9466 N.ar 1 UNL1 -0.3665 22 N -0.1734 -1.7446 2.1945 N.pl3 1 UNL1 0.1347 23 N 0.4539 -2.1985 -2.0324 N.ar 1 UNL1 -0.3731 24 N 3.1183 -1.9503 0.3849 N.ar 1 UNL1 -0.5341 25 N 2.7251 -4.3151 0.0836 N.ar 1 UNL1 -0.5725 26 N 1.1066 -5.2065 -1.3544 N.pl3 1 UNL1 -0.5261 27 N -1.1871 2.3573 2.1524 N.am 1 UNL1 -0.4880 28 C 2.6838 1.6654 -1.3228 C.3 1 UNL1 0.0251 29 C 1.8493 2.9798 -1.4490 C.3 1 UNL1 0.0797 30 C 1.8403 0.7731 -0.3601 C.3 1 UNL1 0.2376 31 C 0.4572 2.5981 -0.8909 C.3 1 UNL1 0.0279 32 C -2.8903 -3.1706 -0.9578 C.3 1 UNL1 0.0069 33 C -2.3711 -1.9149 -0.2237 C.3 1 UNL1 0.0039 34 C -0.5798 2.4030 -2.0052 C.3 1 UNL1 -0.0573 35 C -2.5021 -4.4344 -0.2073 C.2 1 UNL1 0.3233 36 C -0.6767 -2.6267 1.3172 C.3 1 UNL1 -0.2350 37 C -3.2560 -1.4639 0.9386 C.3 1 UNL1 -0.0498 38 C 2.1104 -1.7374 -0.4987 C.ar 1 UNL1 0.2859 39 C 0.5509 -0.8809 -1.8650 C.ar 1 UNL1 0.1508 40 C 1.3964 -2.7767 -1.1855 C.ar 1 UNL1 -0.1711 41 C -0.2677 -0.3830 1.9703 C.2 1 UNL1 -0.2146 42 C 0.4384 -2.1837 3.3593 C.2 1 UNL1 -0.2176 43 C 1.7199 -4.1117 -0.8244 C.ar 1 UNL1 0.4585 44 C 0.1929 0.5347 2.9089 C.2 1 UNL1 0.0038 45 C 0.9322 -1.2794 4.2855 C.2 1 UNL1 -0.0555 46 C 0.8052 0.0936 4.0824 C.3 1 UNL1 -0.2174 47 C 3.3792 -3.2555 0.6127 C.ar 1 UNL1 0.2994 48 C 0.0061 1.9829 2.6533 C.2 1 UNL1 0.3094 49 H 2.8018 1.1873 -2.3226 H 1 UNL1 0.1595 50 H 1.8277 3.3548 -2.4931 H 1 UNL1 0.1487 51 H 2.2789 0.6499 0.6679 H 1 UNL1 0.1921 52 H 0.1122 3.3303 -0.1245 H 1 UNL1 0.1781 53 H -3.9945 -3.1231 -1.1184 H 1 UNL1 0.1627 54 H -2.2518 -1.0899 -0.9823 H 1 UNL1 0.1921 55 H -3.0267 -4.6341 0.7362 H 1 UNL1 0.1057 56 H -0.6999 3.3476 -2.5762 H 1 UNL1 0.1446 57 H -0.2783 1.6056 -2.7187 H 1 UNL1 0.1259 58 H -0.6181 -3.6883 1.4203 H 1 UNL1 0.1797 59 H -2.7732 -1.6351 1.9291 H 1 UNL1 0.1556 60 H -4.2313 -1.9828 0.9506 H 1 UNL1 0.1397 61 H 2.7535 3.7903 0.1202 H 1 UNL1 0.3501 62 H -0.0661 -0.1323 -2.3426 H 1 UNL1 0.2036 63 H -1.3993 -3.0595 -2.2482 H 1 UNL1 0.3615 64 H -0.7089 -0.0650 1.0138 H 1 UNL1 0.2225 65 H 0.5294 -3.2596 3.5011 H 1 UNL1 0.1821 66 H 1.4253 -1.6555 5.1845 H 1 UNL1 0.1650 67 H 1.1886 0.7983 4.8196 H 1 UNL1 0.1891 68 H 4.4750 -0.4249 0.4315 H 1 UNL1 0.3493 69 H 5.8794 0.1071 -2.5067 H 1 UNL1 0.3325 70 H 4.1962 -3.4865 1.3192 H 1 UNL1 0.2015 71 H -3.5922 0.9308 -2.8681 H 1 UNL1 0.3234 72 H 0.1814 -5.0972 -1.7498 H 1 UNL1 0.3344 73 H 1.3118 -6.1112 -0.9614 H 1 UNL1 0.3146 74 H -6.2399 0.1992 -0.7644 H 1 UNL1 0.3279 75 H -1.3871 3.3148 1.9073 H 1 UNL1 0.3219 76 H -1.8427 1.6821 1.7955 H 1 UNL1 0.3207 @BOND 1 17 71 1 2 17 3 1 3 57 34 1 4 56 34 1 5 69 15 1 6 50 29 1 7 62 39 1 8 49 28 1 9 10 63 1 10 10 32 1 11 23 39 ar 12 23 40 ar 13 34 9 1 14 34 31 1 15 15 2 1 16 39 21 ar 17 72 26 1 18 3 18 2 19 3 9 1 20 3 13 1 21 29 28 1 22 29 31 1 23 29 8 1 24 26 73 1 25 26 43 1 26 28 6 1 27 28 30 1 28 40 43 ar 29 40 38 ar 30 53 32 1 31 54 33 1 32 32 33 1 33 32 35 1 34 21 38 ar 35 21 30 1 36 31 5 1 37 31 52 1 38 43 25 ar 39 16 2 2 40 74 19 1 41 2 6 1 42 2 14 1 43 8 61 1 44 11 35 2 45 19 4 1 46 38 24 ar 47 30 5 1 48 30 51 1 49 13 4 1 50 33 7 1 51 33 37 1 52 35 55 1 53 25 47 ar 54 7 36 1 55 24 47 ar 56 68 14 1 57 4 12 1 58 4 20 2 59 47 70 1 60 12 37 1 61 37 60 1 62 37 59 1 63 64 41 1 64 36 58 1 65 36 22 1 66 76 27 1 67 75 27 1 68 41 22 1 69 41 44 2 70 27 48 1 71 22 42 1 72 48 44 1 73 48 1 2 74 44 46 1 75 42 65 1 76 42 45 2 77 46 45 1 78 46 67 1 79 45 66 1