@MOLECULE 3-[1-[(2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-3-formyl-4h-pyridin-4-yl]-2-oxo-propanoic acid 79 83 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 7.8223 0.9800 -0.5392 O.2 1 UNL1 -0.5199 2 C 6.6669 1.3050 -0.3421 C.2 1 UNL1 0.4061 3 C 5.5364 0.4009 -0.4472 C.2 1 UNL1 -0.3702 4 C 4.2692 0.8847 -0.2794 C.2 1 UNL1 0.1439 5 N 3.1662 0.1133 -0.5403 N.pl3 1 UNL1 -0.4097 6 C 3.3244 -1.1209 -1.2075 C.2 1 UNL1 -0.0025 7 C 4.5441 -1.6608 -1.3705 C.2 1 UNL1 -0.2174 8 C 5.7702 -1.0476 -0.7549 C.3 1 UNL1 -0.0235 9 C 6.0693 -1.8410 0.5430 C.3 1 UNL1 -0.3944 10 C 7.4781 -1.6318 1.0110 C.2 1 UNL1 0.3617 11 O 7.7712 -1.0853 2.0373 O.2 1 UNL1 -0.3713 12 C 8.5451 -2.2226 0.0867 C.2 1 UNL1 0.5435 13 O 8.8908 -3.3708 0.1221 O.2 1 UNL1 -0.4287 14 O 9.0415 -1.3846 -0.8336 O.3 1 UNL1 -0.5351 15 C 1.8086 0.5132 -0.1301 C.3 1 UNL1 0.2352 16 O 1.8445 1.8914 0.1436 O.3 1 UNL1 -0.4552 17 C 1.6535 2.1770 1.5360 C.3 1 UNL1 0.0277 18 C 1.4796 0.8392 2.2778 C.3 1 UNL1 0.0674 19 C 1.3932 -0.2358 1.1718 C.3 1 UNL1 0.0536 20 O 0.1217 -0.7697 1.0268 O.3 1 UNL1 -0.5430 21 O 2.5696 0.6064 3.1275 O.3 1 UNL1 -0.5331 22 C 0.4334 3.1084 1.6398 C.3 1 UNL1 -0.0250 23 O -0.6740 2.2064 1.6021 O.3 1 UNL1 -0.3519 24 P -2.1264 2.5792 1.0260 P.3 1 UNL1 0.3649 25 O -2.9150 3.5654 1.7332 O.2 1 UNL1 -0.2176 26 O -2.0190 3.0298 -0.4784 O.3 1 UNL1 -0.1308 27 P -1.4194 2.7554 -1.9273 P.3 1 UNL1 0.3640 28 O -2.2697 3.4639 -2.8607 O.2 1 UNL1 -0.1721 29 O -1.1500 1.1774 -2.0324 O.3 1 UNL1 -0.3276 30 C -1.9403 0.2999 -2.8433 C.3 1 UNL1 -0.0101 31 C -2.9532 -0.4278 -1.9590 C.3 1 UNL1 0.0070 32 O -2.2783 -1.6194 -1.5101 O.3 1 UNL1 -0.4239 33 C -3.2333 -2.6170 -1.2317 C.3 1 UNL1 0.2254 34 C -4.3177 -2.4355 -2.3316 C.3 1 UNL1 0.0316 35 C -4.2401 -0.9207 -2.6691 C.3 1 UNL1 0.0464 36 O -5.3608 -0.2336 -2.1958 O.3 1 UNL1 -0.5050 37 O -3.9735 -3.2243 -3.4321 O.3 1 UNL1 -0.5020 38 N -3.6924 -2.3714 0.1384 N.ar 1 UNL1 -0.3968 39 C -2.8090 -1.8735 1.1421 C.ar 1 UNL1 0.1758 40 N -3.4691 -1.4196 2.2016 N.ar 1 UNL1 -0.3724 41 C -4.8249 -1.6027 1.9290 C.ar 1 UNL1 -0.2096 42 C -4.9811 -2.1871 0.6271 C.ar 1 UNL1 0.2798 43 N -6.1822 -2.4992 0.0783 N.ar 1 UNL1 -0.5293 44 C -7.2447 -2.2193 0.8659 C.ar 1 UNL1 0.3070 45 N -7.2157 -1.6629 2.0993 N.ar 1 UNL1 -0.5623 46 C -6.0116 -1.3413 2.6624 C.ar 1 UNL1 0.4641 47 N -6.0046 -0.7804 3.8979 N.pl3 1 UNL1 -0.5461 48 O 0.0726 3.2820 -1.8940 O.3 1 UNL1 -0.3092 49 O -2.6102 1.0620 0.9646 O.3 1 UNL1 -0.3405 50 H 6.4712 2.3567 -0.0789 H 1 UNL1 0.1117 51 H 4.0772 1.9196 0.0423 H 1 UNL1 0.1706 52 H 2.4023 -1.5663 -1.5878 H 1 UNL1 0.1670 53 H 4.6973 -2.5762 -1.9344 H 1 UNL1 0.1701 54 H 6.6332 -1.1493 -1.4683 H 1 UNL1 0.1698 55 H 5.8944 -2.9268 0.3752 H 1 UNL1 0.1825 56 H 5.3536 -1.5463 1.3363 H 1 UNL1 0.1720 57 H 8.6688 -0.4455 -0.7826 H 1 UNL1 0.3884 58 H 1.0867 0.3725 -0.9756 H 1 UNL1 0.1838 59 H 2.5788 2.7099 1.8497 H 1 UNL1 0.1488 60 H 0.6084 0.8075 2.9747 H 1 UNL1 0.2010 61 H 2.0212 -1.1269 1.3967 H 1 UNL1 0.1725 62 H -0.5604 -0.0681 0.8574 H 1 UNL1 0.3616 63 H 3.4050 0.4795 2.6323 H 1 UNL1 0.3155 64 H 0.4688 3.8778 0.8405 H 1 UNL1 0.1525 65 H 0.4223 3.6201 2.6268 H 1 UNL1 0.1376 66 H -1.1509 -0.4026 -3.2041 H 1 UNL1 0.1458 67 H -2.4309 0.7639 -3.7227 H 1 UNL1 0.1453 68 H -3.2172 0.1586 -1.0482 H 1 UNL1 0.1856 69 H -2.6830 -3.5874 -1.2818 H 1 UNL1 0.1757 70 H -5.3434 -2.7861 -2.0661 H 1 UNL1 0.2197 71 H -4.2713 -0.7300 -3.7611 H 1 UNL1 0.1689 72 H -5.4939 -0.4007 -1.2353 H 1 UNL1 0.3202 73 H -3.0762 -3.0012 -3.7640 H 1 UNL1 0.3106 74 H -1.7313 -1.9108 1.0126 H 1 UNL1 0.2276 75 H -8.2444 -2.4642 0.4606 H 1 UNL1 0.2088 76 H -5.1351 -0.5022 4.3120 H 1 UNL1 0.3279 77 H -6.8629 -0.5776 4.3737 H 1 UNL1 0.3259 78 H 0.6425 2.7095 -1.2543 H 1 UNL1 0.3283 79 H -3.0042 0.7941 1.8819 H 1 UNL1 0.3357 @BOND 1 73 37 1 2 71 35 1 3 67 30 1 4 37 34 1 5 66 30 1 6 28 27 2 7 30 29 1 8 30 31 1 9 35 34 1 10 35 36 1 11 35 31 1 12 34 70 1 13 34 33 1 14 36 72 1 15 29 27 1 16 31 32 1 17 31 68 1 18 53 7 1 19 27 48 1 20 27 26 1 21 48 78 1 22 52 6 1 23 32 33 1 24 54 8 1 25 7 6 2 26 7 8 1 27 69 33 1 28 33 38 1 29 6 5 1 30 58 15 1 31 14 57 1 32 14 12 1 33 8 3 1 34 8 9 1 35 5 4 1 36 5 15 1 37 1 2 2 38 26 24 1 39 3 2 1 40 3 4 2 41 2 50 1 42 4 51 1 43 15 16 1 44 15 19 1 45 43 42 ar 46 43 44 ar 47 12 13 2 48 12 10 1 49 38 42 ar 50 38 39 ar 51 16 17 1 52 55 9 1 53 75 44 1 54 9 10 1 55 9 56 1 56 42 41 ar 57 64 22 1 58 62 20 1 59 44 45 ar 60 49 24 1 61 49 79 1 62 10 11 2 63 74 39 1 64 24 23 1 65 24 25 2 66 20 19 1 67 39 40 ar 68 19 61 1 69 19 18 1 70 17 22 1 71 17 59 1 72 17 18 1 73 23 22 1 74 22 65 1 75 41 40 ar 76 41 46 ar 77 45 46 ar 78 18 60 1 79 18 21 1 80 63 21 1 81 46 47 1 82 47 76 1 83 47 77 1