@MOLECULE 1-deoxy-1-{2,6,8-trioxo-7-[3-(phosphonooxy)propyl]-1,2,3,6,7,8-hexahydro-9h-purin-9-yl}-d-ribitol 50 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P -6.4220 -0.5896 0.9396 P.3 1 UNL1 0.3426 2 O 3.3292 -2.7573 -1.4235 O.3 1 UNL1 -0.5799 3 O 4.7278 -2.8721 0.9877 O.3 1 UNL1 -0.5683 4 O 4.7784 0.5254 0.3190 O.3 1 UNL1 -0.6149 5 O 0.0902 -2.2953 -1.2548 O.2 1 UNL1 -0.5051 6 O -4.8645 -0.5994 0.6427 O.3 1 UNL1 -0.2064 7 O -1.4530 2.9679 -1.3869 O.2 1 UNL1 -0.4743 8 O 7.2463 0.7280 1.4344 O.3 1 UNL1 -0.5402 9 O 2.4693 3.9141 0.7207 O.2 1 UNL1 -0.4783 10 O -6.9938 0.8345 0.4741 O.3 1 UNL1 -0.4281 11 O -7.0138 -1.5027 -0.2283 O.3 1 UNL1 -0.3281 12 O -6.6560 -0.9725 2.3202 O.2 1 UNL1 -0.2577 13 N 1.3452 -0.5826 -0.2858 N.ar 1 UNL1 -0.4607 14 N -0.5808 -0.0319 -1.3798 N.ar 1 UNL1 -0.3381 15 N 2.0613 1.7114 0.3286 N.ar 1 UNL1 -0.5306 16 N 0.4793 3.4186 -0.3028 N.ar 1 UNL1 -0.6319 17 C 2.4002 -1.3710 0.3243 C.3 1 UNL1 -0.1081 18 C 3.5536 -1.5742 -0.6813 C.3 1 UNL1 0.0952 19 C 4.8917 -1.8394 0.0353 C.3 1 UNL1 0.0889 20 C 1.2034 0.7946 -0.2239 C.ar 1 UNL1 0.3638 21 C -0.0077 1.1444 -0.8337 C.ar 1 UNL1 -0.2563 22 C 0.2022 -1.1268 -0.9806 C.ar 1 UNL1 0.6510 23 C -2.0138 -0.1472 -1.6402 C.3 1 UNL1 -0.0552 24 C 5.3643 -0.6362 0.8797 C.3 1 UNL1 0.0930 25 C -2.8241 -0.3116 -0.3472 C.3 1 UNL1 -0.3407 26 C -0.4438 2.5085 -0.9092 C.ar 1 UNL1 0.6359 27 C 6.8957 -0.5120 0.8583 C.3 1 UNL1 -0.0630 28 C 1.7095 3.0862 0.2734 C.ar 1 UNL1 0.7119 29 C -4.3246 -0.3367 -0.6797 C.3 1 UNL1 -0.0212 30 H 2.7591 -0.8829 1.2597 H 1 UNL1 0.1713 31 H 1.9860 -2.3654 0.6330 H 1 UNL1 0.1854 32 H 3.6425 -0.7257 -1.3989 H 1 UNL1 0.1591 33 H 5.6544 -2.1699 -0.7066 H 1 UNL1 0.1462 34 H -2.3336 0.7743 -2.1916 H 1 UNL1 0.1771 35 H -2.1680 -1.0204 -2.3199 H 1 UNL1 0.1634 36 H 4.9739 -0.7093 1.9221 H 1 UNL1 0.1491 37 H -2.6082 0.5138 0.3604 H 1 UNL1 0.1667 38 H -2.5401 -1.2429 0.1838 H 1 UNL1 0.1682 39 H 3.0063 1.4440 0.6227 H 1 UNL1 0.3704 40 H 7.2975 -0.4270 -0.1709 H 1 UNL1 0.1587 41 H 7.3886 -1.3505 1.3780 H 1 UNL1 0.1399 42 H 2.3814 -2.8168 -1.6936 H 1 UNL1 0.3522 43 H 0.2331 4.4138 -0.3153 H 1 UNL1 0.3510 44 H -4.6601 0.6302 -1.1025 H 1 UNL1 0.1363 45 H -4.5712 -1.1579 -1.3808 H 1 UNL1 0.1333 46 H 4.3074 -3.6511 0.5527 H 1 UNL1 0.3471 47 H 5.4211 1.2770 0.3499 H 1 UNL1 0.3646 48 H 7.1599 0.7024 2.4096 H 1 UNL1 0.3199 49 H -6.8871 1.5078 1.2300 H 1 UNL1 0.3277 50 H -8.0237 -1.3289 -0.2911 H 1 UNL1 0.3170 @BOND 1 35 23 1 2 34 23 1 3 42 2 1 4 23 14 1 5 23 25 1 6 2 18 1 7 32 18 1 8 7 26 2 9 45 29 1 10 14 22 ar 11 14 21 ar 12 5 22 2 13 44 29 1 14 22 13 ar 15 26 21 ar 16 26 16 ar 17 21 20 ar 18 33 19 1 19 18 19 1 20 18 17 1 21 29 25 1 22 29 6 1 23 25 38 1 24 25 37 1 25 43 16 1 26 16 28 ar 27 50 11 1 28 13 20 ar 29 13 17 1 30 11 1 1 31 20 15 ar 32 40 27 1 33 19 24 1 34 19 3 1 35 28 15 ar 36 28 9 2 37 4 47 1 38 4 24 1 39 17 31 1 40 17 30 1 41 15 39 1 42 10 1 1 43 10 49 1 44 46 3 1 45 6 1 1 46 27 24 1 47 27 41 1 48 27 8 1 49 24 36 1 50 1 12 2 51 8 48 1