@MOLECULE [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2r,3s,4r,5r)-5-(3-aminopyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate 70 74 0 0 0 SMALL GASTEIGER @ATOM 1 P 1.7372 2.3862 0.0102 P.3 1 UNL11 0.1250 2 P 4.3322 0.7174 0.1254 P.3 1 UNL11 0.1388 3 O -2.4117 1.9045 -2.3774 O.3 1 UNL11 -0.4268 4 O 2.4917 -2.9609 0.1861 O.3 1 UNL11 -0.3629 5 O -1.5431 3.5776 0.6151 O.3 1 UNL11 -0.6141 6 O -3.8740 3.8274 -0.6976 O.3 1 UNL11 -0.5279 7 O 1.5029 -4.2994 -2.3379 O.3 1 UNL11 -0.5414 8 O -0.6055 -3.6255 -0.9252 O.3 1 UNL11 -0.6101 9 O 0.6615 1.3122 -0.6292 O.3 1 UNL11 -0.4044 10 O 3.9863 -0.8343 -0.2762 O.3 1 UNL11 -0.3397 11 O 3.0384 1.5853 0.3457 O.3 1 UNL11 0.0927 12 O 2.0099 3.4324 -1.1878 O.3 1 UNL11 -0.3547 13 O 5.1237 1.2503 -1.1687 O.3 1 UNL11 -0.3609 14 O 1.0143 3.0329 1.1622 O.2 1 UNL11 -0.4572 15 O 5.1437 0.5565 1.3539 O.2 1 UNL11 -0.2972 16 N -3.5793 0.2317 -1.3266 N.ar 1 UNL11 -0.3682 17 N 0.9889 -1.6337 1.3703 N.ar 1 UNL11 -0.2718 18 N -2.7091 -1.8692 -1.4661 N.ar 1 UNL11 -0.4079 19 N -4.5716 0.0439 0.9515 N.ar 1 UNL11 -0.5246 20 N -4.2123 -2.1161 1.9693 N.ar 1 UNL11 -0.5766 21 N -1.5362 0.6310 2.6508 N.pl3 1 UNL11 -0.3619 22 N -2.9759 -3.8284 0.9820 N.pl3 1 UNL11 -0.5351 23 C -1.9201 2.4524 -0.1056 C.3 1 UNL11 0.0745 24 C -3.4521 2.5377 -0.3435 C.3 1 UNL11 0.0546 25 C -1.3501 2.4242 -1.5423 C.3 1 UNL11 0.0183 26 C -3.5817 1.6865 -1.6355 C.3 1 UNL11 0.2701 27 C 1.4849 -2.9515 -1.9536 C.3 1 UNL11 0.0662 28 C 0.3898 -2.6359 -0.8908 C.3 1 UNL11 0.0437 29 C 2.7825 -2.6361 -1.1780 C.3 1 UNL11 0.0390 30 C 1.1316 -2.7992 0.4662 C.3 1 UNL11 0.2339 31 C -0.1480 1.4852 -1.7664 C.3 1 UNL11 -0.0180 32 C 3.1296 -1.1440 -1.3699 C.3 1 UNL11 -0.0584 33 C -3.8875 -0.4060 -0.1338 C.ar 1 UNL11 0.2744 34 C -2.8546 -0.7065 -2.1020 C.ar 1 UNL11 0.1763 35 C -0.2120 -1.0311 1.5505 C.ar 1 UNL11 -0.1580 36 C 2.1459 -1.1308 2.0431 C.ar 1 UNL11 0.0821 37 C -3.3303 -1.7278 -0.2277 C.ar 1 UNL11 -0.2132 38 C -0.3224 0.1076 2.3996 C.ar 1 UNL11 0.2676 39 C 2.0612 -0.0112 2.8461 C.ar 1 UNL11 -0.1168 40 C -3.5036 -2.5842 0.8948 C.ar 1 UNL11 0.4523 41 C 0.8545 0.6613 3.0366 C.ar 1 UNL11 -0.1783 42 C -4.7220 -0.8634 1.9375 C.ar 1 UNL11 0.2806 43 H -1.6434 1.5347 0.4477 H 1 UNL11 0.1151 44 H -4.0854 2.2240 0.5081 H 1 UNL11 0.1798 45 H -1.1713 3.4508 -1.9245 H 1 UNL11 0.1583 46 H -4.4390 1.9388 -2.3002 H 1 UNL11 0.1850 47 H 1.3652 -2.3766 -2.8930 H 1 UNL11 0.1512 48 H -0.0452 -1.6245 -1.0314 H 1 UNL11 0.1578 49 H 3.6289 -3.3152 -1.4033 H 1 UNL11 0.1729 50 H 0.8227 -3.7177 1.0274 H 1 UNL11 0.1636 51 H 0.4255 1.8014 -2.6624 H 1 UNL11 0.1406 52 H -0.5014 0.4433 -1.9349 H 1 UNL11 0.1146 53 H 3.6694 -1.0132 -2.3316 H 1 UNL11 0.1312 54 H 2.2002 -0.5353 -1.3980 H 1 UNL11 0.1460 55 H -0.5449 3.4904 0.8679 H 1 UNL11 0.3932 56 H -3.2140 4.4870 -0.3629 H 1 UNL11 0.3529 57 H 0.7389 -4.7761 -1.9372 H 1 UNL11 0.3412 58 H -1.3765 -3.2995 -1.4740 H 1 UNL11 0.3797 59 H -2.4949 -0.4706 -3.0982 H 1 UNL11 0.2191 60 H -1.0795 -1.4302 1.0287 H 1 UNL11 0.1769 61 H 3.0780 -1.6821 1.8550 H 1 UNL11 0.2205 62 H 2.9752 0.3760 3.3185 H 1 UNL11 0.2037 63 H 0.8041 1.5976 3.5761 H 1 UNL11 0.1854 64 H -5.3090 -0.5500 2.8213 H 1 UNL11 0.2062 65 H -2.3639 0.2527 2.2172 H 1 UNL11 0.3080 66 H -1.6512 1.5012 3.1460 H 1 UNL11 0.3297 67 H 1.3825 4.2246 -1.1030 H 1 UNL11 0.2963 68 H 6.0199 0.7723 -1.2273 H 1 UNL11 0.3012 69 H -2.3133 -4.1427 0.2929 H 1 UNL11 0.3379 70 H -3.1203 -4.3873 1.8045 H 1 UNL11 0.3278 @BOND 1 1 9 1 2 1 11 1 3 1 12 1 4 1 14 2 5 2 10 1 6 2 11 1 7 2 13 1 8 2 15 2 9 3 25 1 10 3 26 1 11 4 29 1 12 4 30 1 13 5 23 1 14 5 55 1 15 6 24 1 16 6 56 1 17 7 27 1 18 7 57 1 19 8 28 1 20 8 58 1 21 9 31 1 22 10 32 1 23 12 67 1 24 13 68 1 25 16 26 1 26 16 33 ar 27 16 34 ar 28 17 30 1 29 17 35 ar 30 17 36 ar 31 18 34 ar 32 18 37 ar 33 19 33 ar 34 19 42 ar 35 20 40 ar 36 20 42 ar 37 21 38 1 38 21 65 1 39 21 66 1 40 22 40 1 41 22 69 1 42 22 70 1 43 23 24 1 44 23 25 1 45 23 43 1 46 24 26 1 47 24 44 1 48 25 31 1 49 25 45 1 50 26 46 1 51 27 28 1 52 27 29 1 53 27 47 1 54 28 30 1 55 28 48 1 56 29 32 1 57 29 49 1 58 30 50 1 59 31 51 1 60 31 52 1 61 32 53 1 62 32 54 1 63 33 37 ar 64 34 59 1 65 35 38 ar 66 35 60 1 67 36 39 ar 68 36 61 1 69 37 40 ar 70 38 41 ar 71 39 41 ar 72 39 62 1 73 41 63 1 74 42 64 1