@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} (2s)-2-[(8s,9s,10r,13s,14s,17r)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]propanethioate (non-preferred name) 72 84 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -2.9289 0.4372 -0.2673 S.3 1 UNL1 0.3187 2 C -1.7370 -3.0972 0.4235 C.1 1 UNL1 0.5830 3 C -2.6466 -0.9865 0.0342 C.3 1 UNL1 -0.2401 4 C -2.8259 -2.2808 0.4264 C.2 1 UNL1 -0.2220 5 C -4.0670 -2.9302 0.8053 C.2 1 UNL1 0.0332 6 O -0.8090 -3.7736 0.4374 O.2 1 UNL1 -0.1858 7 C -9.6225 -1.3493 -1.5086 C.2 1 UNL1 -0.4154 8 C -11.0427 -1.3624 -1.7255 C.3 1 UNL1 0.2372 9 C -12.8171 -3.0024 -1.3430 C.1 1 UNL1 0.5954 10 C -11.5300 -2.6997 -1.2587 C.2 1 UNL1 -0.4787 11 C -10.4398 -3.5149 -0.7407 C.3 1 UNL1 0.0515 12 C -9.9460 -4.5492 0.0174 C.2 1 UNL1 -0.0673 13 C -9.2896 -2.7282 -0.9992 C.2 1 UNL1 -0.0121 14 C -7.3267 -1.5406 -0.6572 C.2 1 UNL1 -0.2649 15 C -6.0274 -1.4329 -0.0591 C.2 1 UNL1 0.1660 16 C -5.4532 -2.6273 0.4984 C.2 1 UNL1 -0.1272 17 C -6.2928 -3.8325 0.8492 C.2 1 UNL1 -0.1362 18 C -5.3290 -4.6188 1.4327 C.2 1 UNL1 0.0848 19 C -4.1227 -4.1851 1.4138 C.2 1 UNL1 -0.3257 20 C -5.4617 -0.2492 0.1500 C.1 1 UNL1 0.0125 21 C -8.3906 -0.8965 -1.2207 C.2 1 UNL1 0.4469 22 O -13.9429 -3.2380 -1.4270 O.2 1 UNL1 -0.2260 23 C -8.0076 -2.8293 -0.4208 C.3 1 UNL1 -0.0955 24 C -7.6248 -3.9278 0.4043 C.2 1 UNL1 0.1788 25 C -8.7668 -4.7067 0.4622 C.2 1 UNL1 -0.0737 26 C 7.1853 -1.6409 -0.6932 C.ar 1 UNL1 0.4189 27 O 6.4697 -0.7443 -1.4292 O.2 1 UNL1 -0.1116 28 C 6.3913 -2.2325 0.3741 C.ar 1 UNL1 -0.1610 29 C 5.1903 -0.7115 -0.7943 C.ar 1 UNL1 -0.2259 30 C 5.1364 -1.6822 0.2918 C.ar 1 UNL1 0.3426 31 O 6.9724 -3.0763 1.2613 O.2 1 UNL1 -0.0394 32 C -4.8526 1.9469 0.9628 C.3 1 UNL1 0.5281 33 C -4.6681 0.7872 0.2761 C.2 1 UNL1 -0.3824 34 N -4.9667 2.9941 1.4810 N.am 1 UNL1 -0.4256 35 C -4.9866 4.3629 1.9386 C.2 1 UNL1 0.7122 36 O -5.8918 4.7087 2.6336 O.2 1 UNL1 -0.2852 37 C -2.8617 5.6236 1.0578 C.1 1 UNL1 0.3157 38 C -3.8642 5.0527 1.4545 C.1 1 UNL1 -0.3305 39 N -1.7304 6.2009 0.6647 N.am 1 UNL1 -0.5310 40 O -2.0384 8.3277 1.5423 O.2 1 UNL1 -0.2922 41 C -1.3184 7.5397 1.0284 C.2 1 UNL1 0.4582 42 C -0.6929 5.4813 -0.0694 C.2 1 UNL1 0.6068 43 C 2.8346 5.3932 -0.6252 C.2 1 UNL1 0.0064 44 C 0.5047 6.3385 -0.0054 C.2 1 UNL1 -0.3681 45 C 1.6926 5.9182 -0.3896 C.1 1 UNL1 0.1917 46 C 0.1743 7.6296 0.6062 C.2 1 UNL1 0.4024 47 O 0.8428 8.5991 0.7783 O.2 1 UNL1 -0.2791 48 O -0.8928 4.4087 -0.5473 O.2 1 UNL1 -0.3555 49 O 3.7794 2.8682 -0.8028 O.3 1 UNL1 -0.2553 50 O 3.0817 0.5527 -0.6511 O.3 1 UNL1 -0.2039 51 O 5.3171 4.2746 0.4154 O.2 1 UNL1 -0.0694 52 O 3.8422 5.3109 -1.6676 O.2 1 UNL1 -0.1058 53 O 4.3983 1.0854 -2.2865 O.3 1 UNL1 -0.2370 54 O 1.8854 2.1558 -2.4839 O.2 1 UNL1 -0.1007 55 P 4.1809 4.3195 -0.4351 P.3 1 UNL1 0.4994 56 P 3.0259 1.8341 -1.7047 P.3 1 UNL1 0.5502 57 C 4.3100 0.2118 -1.2160 C.3 1 UNL1 0.5150 58 O 4.0972 -1.7464 1.1207 O.3 1 UNL1 -0.2705 59 O 2.0133 -2.4330 2.0596 O.2 1 UNL1 -0.1399 60 O 2.6765 -3.2699 -0.4484 O.3 1 UNL1 -0.0764 61 P 2.9193 -2.8335 1.0322 P.3 1 UNL1 0.4800 62 O 3.4597 -4.2215 0.5784 O.3 1 UNL1 -0.0023 63 N 8.4347 -1.9733 -0.9196 N.ar 1 UNL1 -0.3897 64 C 8.9372 -3.0585 -0.0829 C.ar 1 UNL1 -0.0716 65 C 9.6639 -1.3758 -1.6823 C.ar 1 UNL1 0.3915 66 C 10.3001 -3.0861 -0.3232 C.ar 1 UNL1 0.2504 67 N 7.9641 -3.8873 0.5310 N.ar 1 UNL1 -0.1309 68 N 10.6676 -2.1109 -1.2500 N.ar 1 UNL1 -0.6192 69 C 11.2750 -3.9496 0.2314 C.1 1 UNL1 0.0983 70 C 8.4391 -4.7634 1.4874 C.1 1 UNL1 0.1811 71 N 8.7386 -5.6021 2.2278 N.1 1 UNL1 -0.1699 72 N 12.0813 -4.6481 0.6777 N.1 1 UNL1 -0.1567 @BOND 1 54 56 2 2 53 56 1 3 53 57 1 4 8 7 1 5 8 10 1 6 56 49 1 7 56 50 1 8 65 68 ar 9 65 63 ar 10 52 43 1 11 52 55 1 12 7 21 1 13 7 13 2 14 27 29 ar 15 27 26 ar 16 22 9 2 17 9 10 2 18 10 11 1 19 68 66 ar 20 21 14 2 21 57 29 1 22 57 50 1 23 13 11 1 24 13 23 1 25 63 26 ar 26 63 64 ar 27 49 55 1 28 29 30 ar 29 11 12 1 30 26 28 ar 31 14 23 1 32 14 15 1 33 43 55 1 34 43 45 2 35 48 42 2 36 60 62 1 37 60 61 1 38 55 51 2 39 23 24 1 40 45 44 2 41 66 64 ar 42 66 69 1 43 1 3 1 44 1 33 1 45 64 67 ar 46 42 44 1 47 42 39 am 48 15 20 2 49 15 16 1 50 44 46 1 51 12 25 2 52 3 4 1 53 20 33 2 54 69 72 3 55 33 32 1 56 30 28 ar 57 30 58 1 58 28 31 ar 59 24 25 1 60 24 17 2 61 2 4 2 62 2 6 2 63 4 5 1 64 16 5 2 65 16 17 1 66 67 31 ar 67 67 70 1 68 62 61 1 69 46 47 2 70 46 41 1 71 39 41 am 72 39 37 1 73 5 19 1 74 17 18 1 75 32 34 1 76 41 40 2 77 61 58 1 78 61 59 2 79 37 38 3 80 19 18 2 81 38 35 1 82 34 35 am 83 70 71 3 84 35 36 2