@MOLECULE s-{(9r)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} dodecanethioate 119 121 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -13.0173 -4.6713 1.6446 C.ar 1 UNL1 0.3060 2 C -11.3801 -3.1666 2.0929 C.ar 1 UNL1 0.2666 3 C -12.1696 -2.5380 3.1108 C.ar 1 UNL1 -0.1934 4 C -13.4580 -3.0941 3.3360 C.ar 1 UNL1 0.4699 5 C -10.2785 -1.4461 3.0393 C.ar 1 UNL1 0.1545 6 C 21.4309 -5.1594 0.0663 C.3 1 UNL1 -0.2722 7 C 21.9516 -6.4618 -0.5571 C.3 1 UNL1 -0.2509 8 C 23.4208 -6.6905 -0.2036 C.3 1 UNL1 -0.4397 9 N -10.1826 -2.4686 2.0634 N.ar 1 UNL1 -0.3737 10 N -11.4528 -1.4813 3.6679 N.ar 1 UNL1 -0.3457 11 N -11.7801 -4.2248 1.3361 N.ar 1 UNL1 -0.5435 12 N -13.8518 -4.1688 2.5857 N.ar 1 UNL1 -0.5693 13 N -14.3222 -2.6081 4.2617 N.pl3 1 UNL1 -0.5455 14 C -9.0881 -2.7773 1.1507 C.3 1 UNL1 0.2487 15 C -9.5587 -2.6879 -0.3371 C.3 1 UNL1 0.0397 16 O -9.4946 -3.9788 -0.8803 O.3 1 UNL1 -0.5331 17 C -8.5258 -1.7360 -1.0047 C.3 1 UNL1 0.0997 18 O -7.7567 -2.3759 -1.9968 O.3 1 UNL1 -0.3446 19 C -7.4822 -1.4707 0.1130 C.3 1 UNL1 0.0528 20 O -8.1009 -1.7934 1.3651 O.3 1 UNL1 -0.4489 21 C -7.0338 -0.0059 0.2308 C.3 1 UNL1 -0.0343 22 O -5.8851 0.0262 -0.6294 O.3 1 UNL1 -0.2785 23 P -5.6588 1.0582 -1.8184 P.3 1 UNL1 0.3843 24 O -4.7202 0.4801 -2.7523 O.2 1 UNL1 -0.1943 25 O -7.0642 1.4702 -2.4265 O.3 1 UNL1 -0.3125 26 O -5.3181 2.4346 -1.1145 O.3 1 UNL1 -0.2997 27 P -4.6634 3.2968 0.0338 P.3 1 UNL1 0.3612 28 O -5.1265 4.6587 -0.1406 O.2 1 UNL1 -0.1905 29 O -5.0991 2.6335 1.4091 O.3 1 UNL1 -0.3033 30 O -3.1208 2.8961 0.0365 O.3 1 UNL1 -0.2678 31 C -2.1625 3.6230 -0.7648 C.3 1 UNL1 -0.0276 32 C -0.8585 3.5589 0.0839 C.3 1 UNL1 0.0352 33 C 0.1353 4.5435 -0.5893 C.3 1 UNL1 0.0317 34 C -0.2778 2.1441 0.0351 C.3 1 UNL1 -0.4722 35 C -1.1425 3.9658 1.5279 C.3 1 UNL1 -0.4569 36 O -0.4003 5.8420 -0.6239 O.3 1 UNL1 -0.5265 37 C 1.4749 4.6514 0.1556 C.2 1 UNL1 0.5382 38 O 1.5475 5.1360 1.2666 O.2 1 UNL1 -0.5358 39 N 2.6009 4.2288 -0.5164 N.am 1 UNL1 -0.6002 40 C 3.9289 4.4950 0.0473 C.3 1 UNL1 -0.0483 41 C 4.8001 3.2258 0.0128 C.3 1 UNL1 -0.3898 42 C 6.2174 3.6149 0.3785 C.2 1 UNL1 0.5888 43 O 6.6572 4.7343 0.2163 O.2 1 UNL1 -0.5268 44 N 7.0017 2.6169 0.9251 N.am 1 UNL1 -0.6128 45 C 8.4011 2.8871 1.2748 C.3 1 UNL1 -0.0520 46 C 9.3313 2.2225 0.2504 C.3 1 UNL1 -0.3527 47 S 11.0786 2.5048 0.7154 S.3 1 UNL1 -0.1078 48 P -8.1558 -2.3703 -3.5668 P.3 1 UNL1 0.3497 49 O -9.1371 -1.4103 -4.0318 O.2 1 UNL1 -0.2800 50 O -6.6983 -2.3280 -4.1964 O.3 1 UNL1 -0.2774 51 O -8.5234 -3.9025 -3.7968 O.3 1 UNL1 -0.3020 52 C 11.8202 0.8534 0.5034 C.2 1 UNL1 0.4398 53 C 13.2735 0.7839 0.8466 C.3 1 UNL1 -0.3690 54 O 11.1541 -0.0664 0.1243 O.2 1 UNL1 -0.4350 55 C 13.8678 -0.5360 0.3349 C.3 1 UNL1 -0.2540 56 C 15.3480 -0.6612 0.7079 C.3 1 UNL1 -0.2727 57 C 15.9205 -1.9700 0.1482 C.3 1 UNL1 -0.2717 58 C 17.3958 -2.1402 0.5322 C.3 1 UNL1 -0.2739 59 C 17.9493 -3.4431 -0.0591 C.3 1 UNL1 -0.2714 60 C 19.4228 -3.6416 0.3181 C.3 1 UNL1 -0.2728 61 C 19.9572 -4.9415 -0.2973 C.3 1 UNL1 -0.2744 62 H -13.3959 -5.5365 1.0711 H 1 UNL1 0.2020 63 H -9.4679 -0.7541 3.2206 H 1 UNL1 0.2090 64 H 21.5518 -5.1910 1.1648 H 1 UNL1 0.1365 65 H 22.0397 -4.3042 -0.2806 H 1 UNL1 0.1366 66 H 21.8288 -6.4298 -1.6563 H 1 UNL1 0.1337 67 H 21.3420 -7.3172 -0.2092 H 1 UNL1 0.1337 68 H 24.0529 -5.8733 -0.5692 H 1 UNL1 0.1424 69 H 23.5660 -6.7596 0.8811 H 1 UNL1 0.1424 70 H 23.7954 -7.6205 -0.6458 H 1 UNL1 0.1404 71 H -14.0590 -1.8249 4.8297 H 1 UNL1 0.3296 72 H -15.2195 -3.0337 4.3965 H 1 UNL1 0.3250 73 H -8.6454 -3.7752 1.4052 H 1 UNL1 0.1694 74 H -10.5952 -2.3032 -0.4410 H 1 UNL1 0.1460 75 H -10.2515 -4.5026 -0.5007 H 1 UNL1 0.3476 76 H -9.0305 -0.7967 -1.3336 H 1 UNL1 0.1530 77 H -6.6021 -2.1519 -0.0009 H 1 UNL1 0.1709 78 H -6.6431 0.2079 1.2497 H 1 UNL1 0.1370 79 H -7.8541 0.7028 0.0216 H 1 UNL1 0.1376 80 H -7.3287 2.4078 -2.0877 H 1 UNL1 0.3293 81 H -4.6492 1.7106 1.4958 H 1 UNL1 0.3160 82 H -2.4209 4.6785 -0.9922 H 1 UNL1 0.1550 83 H -2.0523 3.0613 -1.7146 H 1 UNL1 0.1333 84 H 0.2673 4.3039 -1.6690 H 1 UNL1 0.1486 85 H 0.6109 2.0481 0.6690 H 1 UNL1 0.1484 86 H -1.0177 1.4152 0.3979 H 1 UNL1 0.1698 87 H -0.0050 1.8397 -0.9798 H 1 UNL1 0.1412 88 H -1.6465 4.9380 1.5905 H 1 UNL1 0.1537 89 H -1.7932 3.2375 2.0287 H 1 UNL1 0.1621 90 H -0.2267 4.0319 2.1265 H 1 UNL1 0.1656 91 H -0.4691 6.2086 0.2934 H 1 UNL1 0.3388 92 H 2.5670 3.8844 -1.4591 H 1 UNL1 0.3075 93 H 3.8318 4.8665 1.0983 H 1 UNL1 0.1824 94 H 4.4221 5.3191 -0.5265 H 1 UNL1 0.1655 95 H 4.7975 2.7729 -0.9991 H 1 UNL1 0.1699 96 H 4.3845 2.4600 0.6949 H 1 UNL1 0.1701 97 H 6.6784 1.6724 1.0291 H 1 UNL1 0.3098 98 H 8.5888 2.5086 2.3065 H 1 UNL1 0.1466 99 H 8.5652 3.9969 1.3030 H 1 UNL1 0.1826 100 H 9.1565 2.6413 -0.7608 H 1 UNL1 0.1776 101 H 9.1270 1.1362 0.1706 H 1 UNL1 0.1808 102 H -6.1923 -1.5513 -3.7262 H 1 UNL1 0.3352 103 H -8.7909 -4.2677 -2.8565 H 1 UNL1 0.3435 104 H 13.4092 0.8596 1.9490 H 1 UNL1 0.1803 105 H 13.8414 1.6415 0.4237 H 1 UNL1 0.1798 106 H 13.7419 -0.6038 -0.7641 H 1 UNL1 0.1497 107 H 13.2940 -1.3923 0.7460 H 1 UNL1 0.1548 108 H 15.4724 -0.6326 1.8063 H 1 UNL1 0.1374 109 H 15.9195 0.1998 0.3138 H 1 UNL1 0.1379 110 H 15.8141 -1.9880 -0.9532 H 1 UNL1 0.1391 111 H 15.3333 -2.8303 0.5222 H 1 UNL1 0.1395 112 H 17.5059 -2.1447 1.6322 H 1 UNL1 0.1364 113 H 17.9864 -1.2782 0.1710 H 1 UNL1 0.1363 114 H 17.8411 -3.4331 -1.1600 H 1 UNL1 0.1373 115 H 17.3510 -4.3029 0.2970 H 1 UNL1 0.1373 116 H 19.5351 -3.6671 1.4177 H 1 UNL1 0.1365 117 H 20.0246 -2.7819 -0.0289 H 1 UNL1 0.1366 118 H 19.8407 -4.9134 -1.3971 H 1 UNL1 0.1366 119 H 19.3522 -5.7999 0.0502 H 1 UNL1 0.1366 @BOND 1 50 102 1 2 50 48 1 3 49 48 2 4 51 48 1 5 51 103 1 6 48 18 1 7 24 23 2 8 25 80 1 9 25 23 1 10 18 17 1 11 23 26 1 12 23 22 1 13 83 31 1 14 84 33 1 15 66 7 1 16 92 39 1 17 118 61 1 18 76 17 1 19 114 59 1 20 26 27 1 21 17 15 1 22 17 19 1 23 95 41 1 24 82 31 1 25 87 34 1 26 110 57 1 27 16 75 1 28 16 15 1 29 31 30 1 30 31 32 1 31 106 55 1 32 100 46 1 33 70 8 1 34 22 21 1 35 36 33 1 36 36 91 1 37 33 32 1 38 33 37 1 39 68 8 1 40 7 67 1 41 7 8 1 42 7 6 1 43 94 40 1 44 39 40 1 45 39 37 am 46 74 15 1 47 15 14 1 48 61 119 1 49 61 6 1 50 61 60 1 51 65 6 1 52 8 69 1 53 28 27 2 54 59 115 1 55 59 60 1 56 59 58 1 57 117 60 1 58 77 19 1 59 41 40 1 60 41 42 1 61 41 96 1 62 79 21 1 63 27 30 1 64 27 29 1 65 34 32 1 66 34 86 1 67 34 85 1 68 40 93 1 69 6 64 1 70 32 35 1 71 19 21 1 72 19 20 1 73 54 52 2 74 57 111 1 75 57 58 1 76 57 56 1 77 37 38 2 78 101 46 1 79 113 58 1 80 43 42 2 81 21 78 1 82 46 47 1 83 46 45 1 84 109 56 1 85 60 116 1 86 55 56 1 87 55 107 1 88 55 53 1 89 42 44 am 90 105 53 1 91 52 47 1 92 52 53 1 93 58 112 1 94 56 108 1 95 53 104 1 96 44 97 1 97 44 45 1 98 62 1 1 99 14 20 1 100 14 73 1 101 14 9 1 102 45 99 1 103 45 98 1 104 11 1 ar 105 11 2 ar 106 29 81 1 107 35 88 1 108 35 89 1 109 35 90 1 110 1 12 ar 111 9 2 ar 112 9 5 ar 113 2 3 ar 114 12 4 ar 115 5 63 1 116 5 10 ar 117 3 4 ar 118 3 10 ar 119 4 13 1 120 13 72 1 121 13 71 1