@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} 3-[(3as,4s,7as)-7a-methyl-1,5-dioxooctahydro-1h-inden-4-yl]propanethioate 64 70 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -2.0162 -4.4229 -0.8185 C.3 1 UNL1 0.1473 2 C -0.5499 -4.1034 -0.7708 C.3 1 UNL1 -0.1791 3 C 0.2821 -5.2209 -1.4314 C.3 1 UNL1 0.0355 4 C -1.8989 -5.5130 -1.6282 C.3 1 UNL1 -0.0984 5 C -0.7066 -6.0241 -1.8576 C.3 1 UNL1 -0.0335 6 O 1.3132 -5.0196 -0.4154 O.3 1 UNL1 -0.1668 7 C -0.1550 -3.7438 1.4498 C.2 1 UNL1 -0.0659 8 C -1.3080 -3.4515 1.7658 C.2 1 UNL1 -0.1122 9 C -2.7026 -3.3353 1.4286 C.2 1 UNL1 0.5421 10 C -2.9880 -3.8740 0.0770 C.3 1 UNL1 -0.4287 11 O -3.5581 -2.8599 2.1422 O.2 1 UNL1 -0.4761 12 C 0.3873 -4.1568 0.2355 C.3 1 UNL1 0.2358 13 C -4.3007 -3.9340 -0.2513 C.1 1 UNL1 0.3890 14 C -5.5123 -3.9851 -0.5032 C.1 1 UNL1 -0.5499 15 C -6.8391 -4.0493 -0.7448 C.2 1 UNL1 0.4852 16 O -7.6104 -4.3681 -1.5909 O.2 1 UNL1 -0.3643 17 C 6.3226 0.9702 -1.4459 C.3 2 UNL2 0.4476 18 O 5.6116 2.0104 -1.9874 O.2 2 UNL2 -0.1150 19 C 5.4713 -0.0848 -0.9481 C.2 2 UNL2 -0.2251 20 C 4.2535 1.6669 -1.7193 C.2 2 UNL2 -0.2764 21 C 4.1681 0.3486 -1.0760 C.2 2 UNL2 0.4451 22 O 6.0427 -1.2464 -0.5369 O.2 2 UNL2 -0.0276 23 N -9.2856 0.1550 0.4186 N.am 1 UNL1 -0.4281 24 C -9.6430 1.4295 -0.1472 C.2 1 UNL1 0.7061 25 O -10.7984 1.6509 -0.3467 O.2 1 UNL1 -0.3007 26 C -7.4400 2.8089 -0.5038 C.1 1 UNL1 0.3091 27 C -8.4832 2.1991 -0.3444 C.1 1 UNL1 -0.3148 28 N -6.2554 3.3986 -0.6469 N.am 1 UNL1 -0.5136 29 O -6.8746 5.3160 -1.7998 O.2 1 UNL1 -0.2939 30 C -6.0198 4.6544 -1.3113 C.2 1 UNL1 0.4610 31 C -5.0359 2.7837 -0.1364 C.2 1 UNL1 0.5632 32 C -2.6901 3.5274 -0.1150 C.1 1 UNL1 -0.2351 33 C -3.9270 3.7239 -0.4687 C.3 1 UNL1 -0.0976 34 C -1.4751 3.2461 0.2155 C.1 1 UNL1 0.2824 35 C -4.4885 4.8769 -1.2194 C.2 1 UNL1 0.3489 36 O -3.9315 5.8179 -1.6887 O.2 1 UNL1 -0.2479 37 O -5.0570 1.7316 0.4176 O.2 1 UNL1 -0.3354 38 O 1.9328 2.8929 1.7769 O.3 1 UNL1 -0.2342 39 O 2.4614 3.3419 -2.1003 O.2 2 UNL2 -0.1597 40 O -0.3681 3.0836 0.6883 O.3 1 UNL1 0.0705 41 O 0.1993 4.2430 3.2037 O.2 1 UNL1 -0.2336 42 O 3.8681 2.3207 0.5072 O.2 1 UNL1 -0.2314 43 O 3.9495 2.2258 3.1776 O.2 1 UNL1 -0.1247 44 P 0.5260 3.4583 2.0215 P.3 1 UNL1 0.3797 45 P 3.4234 2.4467 1.8707 P.3 1 UNL1 0.4471 46 C 3.3052 2.5850 -1.8988 C.1 2 UNL2 0.5652 47 O 2.9623 -0.1502 -0.9387 O.2 2 UNL2 -0.2939 48 O 1.0275 -1.3238 -0.2687 O.2 2 UNL2 -0.1391 49 O 3.0252 -0.9325 1.5529 O.3 2 UNL2 -0.0202 50 P 2.3812 -1.1790 0.1586 P.3 2 UNL2 0.4934 51 O 3.4681 -2.1810 0.6355 O.3 2 UNL2 -0.0069 52 N 7.6305 0.9492 -1.3237 N.ar 2 UNL2 -0.3907 53 C 8.1600 -0.1559 -0.5311 C.ar 2 UNL2 -0.0583 54 C 8.8428 1.7529 -1.8625 C.ar 2 UNL2 0.3719 55 C 9.5330 0.0037 -0.5846 C.ar 2 UNL2 0.2279 56 N 7.2411 -0.9067 0.2505 N.4 2 UNL2 -0.1434 57 N 9.8787 1.1155 -1.3584 N.ar 2 UNL2 -0.6160 58 C 10.5425 -0.7676 0.0398 C.1 2 UNL2 0.1066 59 C 7.7049 -2.1257 0.7057 C.1 2 UNL2 0.1848 60 N 8.0313 -3.1056 1.2295 N.1 2 UNL2 -0.1857 61 N 11.3816 -1.3824 0.5467 N.1 2 UNL2 -0.1693 62 C -8.7911 -0.9190 0.5140 C.1 1 UNL1 0.5204 63 C -8.2586 -2.1007 0.7234 C.1 1 UNL1 -0.6266 64 S -7.6182 -3.4119 0.9416 S.3 1 UNL1 0.7538 @BOND 1 39 46 2 2 18 20 1 3 18 17 1 4 46 20 2 5 54 57 ar 6 54 52 ar 7 5 4 1 8 5 3 1 9 29 30 2 10 20 21 1 11 36 35 2 12 4 1 1 13 16 15 2 14 17 52 1 15 17 19 1 16 3 2 1 17 3 6 1 18 57 55 ar 19 52 53 ar 20 30 35 1 21 30 28 am 22 35 33 1 23 21 19 2 24 21 47 1 25 19 22 1 26 47 50 1 27 1 2 1 28 1 10 1 29 2 12 1 30 15 14 1 31 15 64 1 32 28 26 1 33 28 31 am 34 55 53 ar 35 55 58 1 36 22 56 1 37 53 56 1 38 26 27 3 39 14 13 3 40 33 31 1 41 33 32 1 42 6 12 1 43 25 24 2 44 27 24 1 45 48 50 2 46 13 10 1 47 24 23 am 48 31 37 2 49 32 34 3 50 58 61 3 51 10 9 1 52 50 51 1 53 50 49 1 54 34 40 1 55 12 7 1 56 56 59 1 57 23 62 1 58 42 45 2 59 62 63 3 60 51 49 1 61 40 44 1 62 59 60 3 63 63 64 1 64 9 8 1 65 9 11 2 66 7 8 2 67 38 45 1 68 38 44 1 69 45 43 2 70 44 41 2