@MOLECULE 1-deoxy-1-{2,6,8-trioxo-7-[4-(phosphonooxy)butyl]octahydro-9h-purin-9-yl}-d-ribitol 53 54 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.4221 -4.6152 0.7426 O.2 1 UNL1 -0.4773 2 C -1.7732 -3.6765 0.3411 C.ar 1 UNL1 0.7087 3 N -0.5323 -3.8334 -0.2872 N.ar 1 UNL1 -0.6319 4 N -2.2526 -2.3557 0.5302 N.ar 1 UNL1 -0.5315 5 C -1.5223 -1.3075 0.0278 C.ar 1 UNL1 0.3611 6 C -0.2972 -1.4856 -0.6281 C.ar 1 UNL1 -0.2555 7 C 0.2761 -2.7852 -0.8249 C.ar 1 UNL1 0.6336 8 O 1.3176 -3.0923 -1.3546 O.2 1 UNL1 -0.4771 9 N -1.8180 0.0488 0.0557 N.ar 1 UNL1 -0.4496 10 C -2.8532 0.7127 0.8329 C.3 1 UNL1 -0.1116 11 C -4.2705 0.2967 0.3795 C.3 1 UNL1 0.0998 12 C -5.3176 1.3595 0.8136 C.3 1 UNL1 0.0641 13 C -6.1795 1.8043 -0.3879 C.3 1 UNL1 0.0770 14 C -7.3444 2.7029 0.0552 C.3 1 UNL1 -0.0594 15 O -8.4647 2.1783 -0.6399 O.3 1 UNL1 -0.5626 16 O -5.2666 2.5336 -1.1805 O.3 1 UNL1 -0.5528 17 O -6.1292 0.8293 1.8339 O.3 1 UNL1 -0.5445 18 O -4.5965 -0.9526 0.9437 O.3 1 UNL1 -0.5843 19 C -0.7006 0.7597 -0.5398 C.ar 1 UNL1 0.6497 20 O -0.6403 1.9582 -0.6308 O.2 1 UNL1 -0.4916 21 N 0.1562 -0.2182 -1.0622 N.ar 1 UNL1 -0.3497 22 C 1.5436 0.0438 -1.4281 C.3 1 UNL1 -0.0569 23 C 2.4815 0.1254 -0.2096 C.3 1 UNL1 -0.3019 24 C 3.9147 0.3220 -0.7038 C.3 1 UNL1 -0.2986 25 C 4.8812 0.4598 0.4853 C.3 1 UNL1 0.0177 26 O 6.0513 0.9782 -0.1828 O.3 1 UNL1 -0.3686 27 P 7.5162 0.9653 0.4703 P.3 1 UNL1 0.3404 28 O 8.3493 1.0935 -0.8912 O.3 1 UNL1 -0.3493 29 O 7.7095 2.4175 1.0833 O.3 1 UNL1 -0.2906 30 O 7.8722 -0.0840 1.4040 O.2 1 UNL1 -0.2309 31 H -0.1897 -4.7936 -0.3926 H 1 UNL1 0.3509 32 H -3.2140 -2.2012 0.8600 H 1 UNL1 0.3745 33 H -2.7180 1.8201 0.6893 H 1 UNL1 0.1940 34 H -2.7188 0.5036 1.9195 H 1 UNL1 0.1563 35 H -4.2966 0.0959 -0.7184 H 1 UNL1 0.1775 36 H -4.8455 2.2425 1.3054 H 1 UNL1 0.1670 37 H -6.5646 0.9335 -0.9725 H 1 UNL1 0.1541 38 H -7.1869 3.7554 -0.2426 H 1 UNL1 0.1378 39 H -7.5334 2.6508 1.1427 H 1 UNL1 0.1393 40 H -9.2885 2.6223 -0.3606 H 1 UNL1 0.3226 41 H -5.6749 2.7894 -2.0349 H 1 UNL1 0.3340 42 H -6.8247 0.2370 1.4637 H 1 UNL1 0.3333 43 H -4.9058 -0.8542 1.8769 H 1 UNL1 0.3476 44 H 1.8733 -0.7762 -2.1168 H 1 UNL1 0.1773 45 H 1.5698 1.0007 -2.0036 H 1 UNL1 0.1603 46 H 2.1761 0.9580 0.4523 H 1 UNL1 0.1488 47 H 2.4027 -0.8002 0.3943 H 1 UNL1 0.1561 48 H 4.2286 -0.5265 -1.3430 H 1 UNL1 0.1544 49 H 3.9878 1.2257 -1.3429 H 1 UNL1 0.1552 50 H 4.5241 1.2056 1.2225 H 1 UNL1 0.1222 51 H 5.0399 -0.5125 0.9897 H 1 UNL1 0.1316 52 H 7.9398 0.4652 -1.5892 H 1 UNL1 0.3200 53 H 7.5339 3.1150 0.3478 H 1 UNL1 0.3091 @BOND 1 44 22 1 2 41 16 1 3 45 22 1 4 52 28 1 5 22 21 1 6 22 23 1 7 8 7 2 8 48 24 1 9 49 24 1 10 16 13 1 11 21 6 ar 12 21 19 ar 13 37 13 1 14 28 27 1 15 7 6 ar 16 7 3 ar 17 35 11 1 18 24 23 1 19 24 25 1 20 15 40 1 21 15 14 1 22 20 19 2 23 6 5 ar 24 19 9 ar 25 31 3 1 26 13 14 1 27 13 12 1 28 3 2 ar 29 38 14 1 30 23 47 1 31 23 46 1 32 26 27 1 33 26 25 1 34 5 9 ar 35 5 4 ar 36 14 39 1 37 9 10 1 38 2 4 ar 39 2 1 2 40 53 29 1 41 11 12 1 42 11 10 1 43 11 18 1 44 27 29 1 45 27 30 2 46 25 51 1 47 25 50 1 48 4 32 1 49 33 10 1 50 12 36 1 51 12 17 1 52 10 34 1 53 18 43 1 54 42 17 1