@MOLECULE 3'-o-(6-o-acetyl-3,4-di-o-phosphono-alpha-d-glucopyranosyl)adenosine 2'-(dihydrogen phosphate) 73 76 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P -1.2184 -2.6176 1.2034 P.3 1 UNL1 0.3913 2 P 3.4734 -2.8287 0.1607 P.3 1 UNL1 0.3801 3 P 5.6419 1.9357 -1.1628 P.3 1 UNL1 0.3697 4 O 0.1992 1.0769 1.9880 O.3 1 UNL1 -0.3526 5 O -3.1597 1.2096 2.6905 O.3 1 UNL1 -0.4312 6 O 1.2321 1.6425 0.0454 O.3 1 UNL1 -0.4562 7 O -1.1777 -1.0850 1.7328 O.3 1 UNL1 -0.3339 8 O 2.7389 -1.3985 0.2852 O.3 1 UNL1 -0.4234 9 O 4.1612 1.8002 -0.5414 O.3 1 UNL1 -0.3678 10 O 3.0071 1.6546 2.1264 O.3 1 UNL1 -0.5290 11 O -2.8684 3.8928 3.5585 O.3 1 UNL1 -0.5230 12 O -0.0456 0.9732 -2.2748 O.3 1 UNL1 -0.4233 13 O -0.5907 -3.2946 2.4930 O.3 1 UNL1 -0.2641 14 O -2.7475 -3.0116 1.2640 O.3 1 UNL1 -0.3752 15 O -0.4450 -2.9020 0.0109 O.2 1 UNL1 -0.2796 16 O 2.9975 -3.5684 1.4779 O.3 1 UNL1 -0.3278 17 O 2.6330 -3.4090 -1.0510 O.3 1 UNL1 -0.3054 18 O 6.0358 3.3231 -0.5059 O.3 1 UNL1 -0.2243 19 O 6.5106 0.9116 -0.2994 O.3 1 UNL1 -0.4035 20 O 4.9083 -2.8754 -0.0357 O.2 1 UNL1 -0.2287 21 O 5.7588 1.8945 -2.6048 O.2 1 UNL1 -0.2477 22 O -0.8385 -0.8654 -3.2964 O.2 1 UNL1 -0.4985 23 N -4.2420 0.5897 0.7494 N.ar 1 UNL1 -0.3863 24 N -5.7711 1.8586 -0.3614 N.ar 1 UNL1 -0.3437 25 N -4.0979 -1.3018 -0.8584 N.ar 1 UNL1 -0.5526 26 N -5.5011 -0.9907 -2.8003 N.ar 1 UNL1 -0.5720 27 N -6.8931 0.8603 -3.1119 N.pl3 1 UNL1 -0.5419 28 C -1.0934 1.2853 1.4657 C.3 1 UNL1 0.0233 29 C -1.8524 -0.0287 1.0854 C.3 1 UNL1 0.0450 30 C -1.9015 1.8947 2.6192 C.3 1 UNL1 0.0406 31 C -3.2515 0.1717 1.7570 C.3 1 UNL1 0.2647 32 C 1.1005 0.6082 1.0201 C.3 1 UNL1 0.2463 33 C 2.4714 0.4395 1.6899 C.3 1 UNL1 0.0695 34 C 3.3871 -0.1666 0.5854 C.3 1 UNL1 0.0856 35 C 3.3463 0.6439 -0.7490 C.3 1 UNL1 0.0517 36 C 1.9567 1.2494 -1.0932 C.3 1 UNL1 0.0756 37 C -2.2143 3.3783 2.4201 C.3 1 UNL1 -0.0446 38 C 1.1551 0.2627 -1.9580 C.3 1 UNL1 -0.0782 39 C -4.5586 -0.1047 -0.4061 C.ar 1 UNL1 0.2710 40 C -5.0140 1.7793 0.7315 C.ar 1 UNL1 0.1491 41 C -5.5145 0.7087 -1.1031 C.ar 1 UNL1 -0.2037 42 C -5.9891 0.2044 -2.3440 C.ar 1 UNL1 0.4618 43 C -1.0000 0.2725 -2.9429 C.2 1 UNL1 0.6198 44 C -4.6003 -1.6738 -2.0558 C.ar 1 UNL1 0.3149 45 C -2.1986 1.1338 -3.1406 C.3 1 UNL1 -0.5235 46 H -1.0264 1.9542 0.5773 H 1 UNL1 0.1605 47 H -1.9206 -0.1221 -0.0232 H 1 UNL1 0.1584 48 H -1.4251 1.7030 3.6110 H 1 UNL1 0.1803 49 H -3.6488 -0.7064 2.3271 H 1 UNL1 0.1835 50 H 0.7262 -0.3187 0.5368 H 1 UNL1 0.1596 51 H 2.4281 -0.1844 2.6064 H 1 UNL1 0.1647 52 H 4.4287 -0.2363 0.9789 H 1 UNL1 0.1630 53 H 3.6655 -0.0134 -1.5982 H 1 UNL1 0.1570 54 H 2.0691 2.2351 -1.6164 H 1 UNL1 0.1773 55 H -2.8387 3.5658 1.5286 H 1 UNL1 0.1275 56 H -1.2860 3.9828 2.3584 H 1 UNL1 0.1641 57 H 0.8953 -0.6751 -1.4311 H 1 UNL1 0.1663 58 H 1.6761 0.0120 -2.8989 H 1 UNL1 0.1453 59 H 2.9543 2.3205 1.3957 H 1 UNL1 0.3397 60 H -4.9711 2.5011 1.5355 H 1 UNL1 0.2087 61 H -3.6427 3.3324 3.7800 H 1 UNL1 0.3171 62 H -1.0729 -2.9282 3.3300 H 1 UNL1 0.3150 63 H -3.2210 -2.6107 0.4222 H 1 UNL1 0.3659 64 H -4.2373 -2.6305 -2.4774 H 1 UNL1 0.2103 65 H 2.0041 -3.3683 1.6475 H 1 UNL1 0.3273 66 H 1.6321 -3.1892 -0.9133 H 1 UNL1 0.3307 67 H 5.9385 3.2224 0.5227 H 1 UNL1 0.3114 68 H 6.3739 -0.0420 -0.6406 H 1 UNL1 0.3330 69 H -7.2956 1.7209 -2.7886 H 1 UNL1 0.3300 70 H -7.2236 0.4586 -3.9695 H 1 UNL1 0.3260 71 H -1.9865 2.2037 -2.9890 H 1 UNL1 0.1885 72 H -3.0002 0.8546 -2.4390 H 1 UNL1 0.1817 73 H -2.6047 1.0085 -4.1577 H 1 UNL1 0.1886 @BOND 1 73 45 1 2 70 27 1 3 22 43 2 4 45 71 1 5 45 43 1 6 45 72 1 7 27 69 1 8 27 42 1 9 43 12 1 10 58 38 1 11 26 42 ar 12 26 44 ar 13 21 3 2 14 64 44 1 15 42 41 ar 16 12 38 1 17 44 25 ar 18 38 57 1 19 38 36 1 20 54 36 1 21 53 35 1 22 3 9 1 23 3 18 1 24 3 19 1 25 41 39 ar 26 41 24 ar 27 36 35 1 28 36 6 1 29 17 66 1 30 17 2 1 31 25 39 ar 32 35 9 1 33 35 34 1 34 68 19 1 35 18 67 1 36 39 23 ar 37 24 40 ar 38 20 2 2 39 47 29 1 40 15 1 2 41 6 32 1 42 2 8 1 43 2 16 1 44 8 34 1 45 63 14 1 46 50 32 1 47 46 28 1 48 34 52 1 49 34 33 1 50 40 23 ar 51 40 60 1 52 23 31 1 53 32 33 1 54 32 4 1 55 29 28 1 56 29 7 1 57 29 31 1 58 1 14 1 59 1 7 1 60 1 13 1 61 59 10 1 62 28 4 1 63 28 30 1 64 16 65 1 65 55 37 1 66 33 10 1 67 33 51 1 68 31 49 1 69 31 5 1 70 56 37 1 71 37 30 1 72 37 11 1 73 13 62 1 74 30 5 1 75 30 48 1 76 11 61 1