@MOLECULE 5'-deoxy-3'-o-(3,4-di-o-phosphono-alpha-d-glucopyranosyl)-5'-phenyladenosine 2'-(dihydrogen phosphate) 77 81 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.8084 -0.2406 0.4679 C.3 1 UNL1 0.2492 2 C 2.1529 0.4170 -0.7919 C.3 1 UNL1 0.0676 3 C 0.9109 -0.4768 -1.0797 C.3 1 UNL1 0.0322 4 C 1.0374 -1.6730 -0.1158 C.3 1 UNL1 0.0928 5 C -0.8745 1.0204 -1.6064 C.3 1 UNL1 0.2682 6 C -1.7451 1.9495 -0.7268 C.3 1 UNL1 0.0518 7 C -2.8483 1.1263 -0.0209 C.3 1 UNL1 0.0773 8 C -3.5873 0.2045 -1.0394 C.3 1 UNL1 0.0590 9 C -2.5722 -0.6171 -1.8776 C.3 1 UNL1 0.0423 10 C 4.7675 -1.6635 -0.4268 C.ar 1 UNL1 0.1413 11 C 6.5238 2.0444 1.3011 C.ar 1 UNL1 0.3054 12 C -0.2631 -4.6224 0.4240 C.ar 1 UNL1 -0.1820 13 C 2.1126 -4.6155 0.8753 C.ar 1 UNL1 -0.1536 14 C -0.4395 -5.6188 1.3826 C.ar 1 UNL1 -0.1406 15 C 1.9323 -5.6150 1.8279 C.ar 1 UNL1 -0.1375 16 C 0.6573 -6.1159 2.0848 C.ar 1 UNL1 -0.1620 17 C 1.1963 -3.0167 -0.8285 C.3 1 UNL1 -0.3301 18 C -3.1851 -1.3656 -3.0752 C.3 1 UNL1 -0.0223 19 H -0.3770 1.9191 0.7138 H 1 UNL1 0.3521 20 H -3.8191 -3.0121 -2.1987 H 1 UNL1 0.3305 21 H 9.7394 0.2659 0.0330 H 1 UNL1 0.3240 22 H 8.9128 -1.1097 -0.6095 H 1 UNL1 0.3284 23 C 7.6940 0.2912 0.2612 C.ar 1 UNL1 0.4667 24 C 1.0144 -4.1186 0.1715 C.ar 1 UNL1 0.0166 25 O 3.2619 3.0842 -1.9553 O.2 1 UNL1 -0.2584 26 O -3.6064 3.6511 2.3741 O.2 1 UNL1 -0.2175 27 O -6.2116 -2.2677 -0.7824 O.2 1 UNL1 -0.2568 28 O -0.9276 2.5902 0.2234 O.3 1 UNL1 -0.5238 29 O 2.9197 3.5561 0.6040 O.3 1 UNL1 -0.3098 30 O 1.0585 3.9549 -0.9736 O.3 1 UNL1 -0.2729 31 O -4.0664 1.1718 2.7446 O.3 1 UNL1 -0.2926 32 O -5.8206 2.5072 1.5782 O.3 1 UNL1 -0.3985 33 O -6.5385 0.2687 -0.7064 O.3 1 UNL1 -0.2914 34 O -6.0013 -0.8926 1.4199 O.3 1 UNL1 -0.3950 35 O -3.1180 -2.7550 -2.8390 O.3 1 UNL1 -0.5451 36 O -0.2808 0.1560 -0.6663 O.3 1 UNL1 -0.4394 37 O 1.6749 1.6751 -0.4102 O.3 1 UNL1 -0.4097 38 O -3.8472 2.0811 0.3340 O.3 1 UNL1 -0.3504 39 O -4.2232 -0.7934 -0.2362 O.3 1 UNL1 -0.3421 40 H 3.7228 2.9328 0.8433 H 1 UNL1 0.3479 41 H 0.2792 3.4996 -0.4267 H 1 UNL1 0.3537 42 H -4.6730 0.4229 2.3669 H 1 UNL1 0.3340 43 H -6.0764 3.4454 1.2725 H 1 UNL1 0.3238 44 H -6.3154 1.0590 -0.0660 H 1 UNL1 0.3420 45 H -5.9252 -1.8168 1.8440 H 1 UNL1 0.3278 46 O 2.1866 -1.4793 0.7099 O.3 1 UNL1 -0.4095 47 O -1.6653 0.2853 -2.4949 O.3 1 UNL1 -0.4587 48 N 8.8835 -0.2241 -0.1395 N.pl3 1 UNL1 -0.5499 49 N 6.0904 -1.5771 -0.5344 N.ar 1 UNL1 -0.3458 50 N 5.2894 1.5182 1.1455 N.ar 1 UNL1 -0.5343 51 N 7.6978 1.4989 0.9036 N.ar 1 UNL1 -0.5718 52 P 2.3734 3.0982 -0.8099 P.3 1 UNL1 0.3403 53 P -4.2358 2.4601 1.8452 P.3 1 UNL1 0.3691 54 P -5.8082 -1.0212 -0.1647 P.3 1 UNL1 0.3836 55 C 5.2795 0.3045 0.5343 C.ar 1 UNL1 0.2939 56 C 6.4544 -0.3672 0.0491 C.ar 1 UNL1 -0.2012 57 N 4.2181 -0.5310 0.2243 N.ar 1 UNL1 -0.3639 58 H 2.7018 0.3672 1.4052 H 1 UNL1 0.1866 59 H 2.8459 0.4085 -1.6660 H 1 UNL1 0.1550 60 H 0.8403 -0.7631 -2.1464 H 1 UNL1 0.1485 61 H 0.1846 -1.6938 0.6082 H 1 UNL1 0.1662 62 H -0.1543 1.5346 -2.2731 H 1 UNL1 0.1651 63 H -2.1745 2.7925 -1.3142 H 1 UNL1 0.1693 64 H -2.4169 0.5188 0.8100 H 1 UNL1 0.1619 65 H -4.2441 0.8168 -1.6972 H 1 UNL1 0.1512 66 H 4.1484 -2.4847 -0.7582 H 1 UNL1 0.2007 67 H -2.0113 -1.3299 -1.2292 H 1 UNL1 0.1643 68 H 0.4452 -3.1061 -1.6471 H 1 UNL1 0.1690 69 H 2.1851 -3.0850 -1.3239 H 1 UNL1 0.1606 70 H 6.5884 3.0258 1.8051 H 1 UNL1 0.2014 71 H -4.2195 -1.0613 -3.2978 H 1 UNL1 0.1301 72 H -2.5671 -1.2295 -3.9868 H 1 UNL1 0.1555 73 H -1.1217 -4.2369 -0.1210 H 1 UNL1 0.1545 74 H 3.1073 -4.2124 0.6961 H 1 UNL1 0.1572 75 H -1.4358 -6.0067 1.5839 H 1 UNL1 0.1470 76 H 2.7895 -6.0001 2.3788 H 1 UNL1 0.1518 77 H 0.5181 -6.8948 2.8311 H 1 UNL1 0.1493 @BOND 1 72 18 1 2 71 18 1 3 18 35 1 4 18 9 1 5 35 20 1 6 47 9 1 7 47 5 1 8 62 5 1 9 60 3 1 10 25 52 2 11 9 67 1 12 9 8 1 13 65 8 1 14 59 2 1 15 68 17 1 16 5 6 1 17 5 36 1 18 69 17 1 19 63 6 1 20 3 2 1 21 3 36 1 22 3 4 1 23 8 39 1 24 8 7 1 25 30 52 1 26 30 41 1 27 17 4 1 28 17 24 1 29 52 37 1 30 52 29 1 31 2 37 1 32 2 1 1 33 27 54 2 34 66 10 1 35 6 7 1 36 6 28 1 37 33 54 1 38 33 44 1 39 22 48 1 40 49 10 ar 41 49 56 ar 42 10 57 ar 43 39 54 1 44 54 34 1 45 48 21 1 46 48 23 1 47 73 12 1 48 4 61 1 49 4 46 1 50 7 38 1 51 7 64 1 52 56 23 ar 53 56 55 ar 54 24 12 ar 55 24 13 ar 56 28 19 1 57 57 1 1 58 57 55 ar 59 23 51 ar 60 38 53 1 61 12 14 ar 62 1 46 1 63 1 58 1 64 55 50 ar 65 29 40 1 66 74 13 1 67 13 15 ar 68 51 11 ar 69 50 11 ar 70 43 32 1 71 11 70 1 72 14 75 1 73 14 16 ar 74 34 45 1 75 32 53 1 76 15 16 ar 77 15 76 1 78 53 26 2 79 53 31 1 80 16 77 1 81 42 31 1