@MOLECULE [[(3r)-4-[[3-[(z)-2-[3-[[(2r,3s,4r,5r,6r)-5-amino-6-[(1r,2r,3s,4r,6s)-4,6-diamino-2,3-dihydroxy-cyclohexoxy]-3,4-dihydroxy-tetrahydropyran-2-yl]methylamino]-3-oxo-propyl]sulfanylethylideneamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate 74 78 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -13.8591 -1.8050 2.7768 O.2 1 UNL1 -0.1404 2 C -14.0149 -1.0205 1.9510 C.1 1 UNL1 0.6049 3 C -12.5767 2.6530 3.8466 C.2 1 UNL1 0.5511 4 O -12.1592 2.5970 2.7803 O.2 1 UNL1 -0.5220 5 C -10.7117 1.5628 0.7377 C.3 1 UNL1 0.2343 6 N -9.7220 1.9875 0.2976 N.3 1 UNL1 -0.3619 7 C -11.8083 0.8886 1.3501 C.3 1 UNL1 0.2693 8 C -13.1032 0.9413 0.7138 C.2 1 UNL1 -0.0207 9 N -13.3112 1.8134 -0.2446 N.2 1 UNL1 -0.1290 10 C -14.1401 0.0414 1.1410 C.2 1 UNL1 -0.3237 11 O -15.3875 0.1715 0.4959 O.2 1 UNL1 -0.2130 12 C -15.5153 1.0209 -0.4551 C.3 1 UNL1 0.3806 13 O -14.5329 1.8550 -0.8282 O.2 1 UNL1 -0.1646 14 C -15.8444 -3.5072 -2.3202 C.1 1 UNL1 0.0149 15 N -16.5130 -3.0662 -3.1518 N.1 1 UNL1 -0.1753 16 C -14.9981 -4.0474 -1.2668 C.2 1 UNL1 0.3889 17 O -14.7968 -5.2216 -1.1364 O.2 1 UNL1 -0.3167 18 C -14.3936 -2.9754 -0.3526 C.2 1 UNL1 0.5208 19 O -15.0378 -2.6506 0.6296 O.2 1 UNL1 -0.5112 20 C -13.1826 -2.4606 -0.7582 C.1 1 UNL1 -0.5616 21 C -12.1021 -1.9473 -1.0621 C.1 1 UNL1 0.4225 22 N -11.0431 -1.2239 -1.2036 N.am 1 UNL1 -0.6966 23 C -10.0327 -1.3951 -2.1121 C.2 1 UNL1 0.6015 24 O -9.8318 -2.2620 -2.9296 O.2 1 UNL1 -0.4594 25 C -9.1484 -0.2457 -1.9001 C.1 1 UNL1 0.1815 26 C -8.6030 0.7897 -1.5685 C.1 1 UNL1 -0.5198 27 S -8.2217 2.2789 -0.9511 S.3 1 UNL1 1.4564 28 C -6.9774 2.2871 -0.1332 C.1 1 UNL1 -0.9496 29 C -5.9121 2.3189 0.5993 C.1 1 UNL1 0.6295 30 N -4.8725 2.3019 1.1904 N.am 1 UNL1 -0.5412 31 C -3.9103 2.6475 2.1631 C.2 1 UNL1 0.7254 32 O -4.2629 2.7686 3.3052 O.2 1 UNL1 -0.3680 33 C -2.6103 2.7906 1.6298 C.1 1 UNL1 -0.2584 34 C -1.4788 2.9341 1.1970 C.1 1 UNL1 0.2449 35 N -0.3041 3.2842 0.6921 N.2 1 UNL1 -0.2917 36 C 0.7520 2.6000 0.5591 C.2 1 UNL1 0.2786 37 O 0.8883 1.2600 0.9343 O.2 1 UNL1 -0.3804 38 C 2.1151 3.0256 -0.0239 C.2 1 UNL1 0.4935 39 O 2.3731 4.1098 -0.4476 O.2 1 UNL1 -0.3351 40 C 2.9201 1.8249 0.0848 C.2 1 UNL1 -0.7649 41 C 4.1831 1.6612 -0.2904 C.3 1 UNL1 0.5528 42 C 2.0885 0.7522 0.6977 C.2 1 UNL1 0.4575 43 C 8.1841 1.3704 -3.2160 C.3 1 UNL1 0.4762 44 O 5.2872 1.3821 -0.6277 O.3 1 UNL1 -0.0046 45 P 6.7164 0.6174 -1.0812 P.3 1 UNL1 0.2795 46 O 8.2287 0.7025 -0.3854 O.3 1 UNL1 -0.0242 47 O 7.1477 0.9905 -2.6373 O.3 1 UNL1 -0.2856 48 O 6.6136 -1.0129 -1.0197 O.3 1 UNL1 -0.2311 49 P 8.0477 -1.7732 -0.7925 P.3 1 UNL1 0.3219 50 O 8.3265 -2.8243 -1.7440 O.2 1 UNL1 -0.1741 51 O 8.9262 -0.4003 -1.0419 O.3 1 UNL1 -0.1443 52 O 7.3824 -2.6237 1.6997 O.2 1 UNL1 -0.2714 53 C 8.2239 -2.0749 1.0575 C.2 1 UNL1 0.4791 54 C 9.5362 -1.5525 1.5111 C.3 1 UNL1 -0.0320 55 O 9.5489 -0.1510 1.5370 O.2 1 UNL1 -0.2231 56 C 10.7806 -2.0867 1.5946 C.3 1 UNL1 0.0945 57 O 11.3004 -3.3097 1.7649 O.3 1 UNL1 -0.2137 58 P 10.5481 -4.6080 1.1668 P.3 1 UNL1 0.4706 59 O 11.0925 -5.7569 2.0721 O.3 1 UNL1 -0.0206 60 O 9.2363 -4.3768 0.6430 O.2 1 UNL1 -0.2365 61 O 11.7164 -5.4840 0.6163 O.3 1 UNL1 -0.0200 62 C 11.7715 -0.9631 1.4377 C.2 1 UNL1 0.3622 63 O 12.9559 -0.9477 1.4887 O.2 1 UNL1 -0.2407 64 C 10.8407 0.2225 1.1187 C.2 1 UNL1 0.3024 65 N 10.8742 1.3201 0.4934 N.2 1 UNL1 -0.4143 66 C 9.4679 1.6099 -2.5309 C.3 1 UNL1 -0.1007 67 N 10.5240 1.8470 -2.1126 N.3 1 UNL1 0.1390 68 C 11.7156 2.1107 -1.5943 C.3 1 UNL1 -0.2822 69 C 11.9571 1.9442 -0.1611 C.2 1 UNL1 0.4825 70 N 12.9456 2.3200 0.5906 N.pl3 1 UNL1 -0.4222 71 C 13.9923 3.0850 0.2264 C.1 1 UNL1 0.2462 72 N 14.9423 3.7388 0.0821 N.1 1 UNL1 -0.2385 73 C 12.7451 2.5404 -2.4555 C.1 1 UNL1 0.1196 74 N 13.5796 2.8773 -3.1843 N.1 1 UNL1 -0.1975 @BOND 1 43 47 1 2 43 66 1 3 74 73 3 4 15 14 3 5 24 23 2 6 47 45 1 7 66 67 1 8 73 68 1 9 14 16 1 10 67 68 1 11 23 25 1 12 23 22 am 13 25 26 3 14 50 49 2 15 68 69 1 16 26 27 1 17 16 17 2 18 16 18 1 19 22 21 1 20 45 48 1 21 45 44 1 22 45 46 1 23 21 20 3 24 51 49 1 25 51 46 1 26 48 49 1 27 27 28 1 28 27 6 1 29 13 12 1 30 13 9 1 31 49 53 1 32 20 18 1 33 44 41 1 34 12 11 1 35 39 38 2 36 18 19 2 37 41 40 1 38 9 8 2 39 69 65 2 40 69 70 1 41 28 29 3 42 38 40 1 43 38 36 1 44 72 71 3 45 40 42 2 46 71 70 1 47 6 5 1 48 65 64 2 49 11 10 1 50 36 35 2 51 36 37 1 52 29 30 1 53 61 58 1 54 61 59 1 55 60 58 2 56 35 34 1 57 42 37 1 58 8 10 1 59 8 7 1 60 5 7 1 61 53 54 1 62 53 52 2 63 64 62 1 64 64 55 1 65 10 2 2 66 58 57 1 67 58 59 1 68 30 31 am 69 34 33 3 70 62 63 2 71 62 56 1 72 54 55 1 73 54 56 1 74 56 57 1 75 33 31 1 76 2 1 2 77 31 32 2 78 4 3 2