@MOLECULE 5'-({[(2r,3r)-3-amino-2-{[2-({n-[(2r)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine 50 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -2.8802 -3.5142 -0.9558 C.2 1 UNL1 -0.2227 2 N -3.2527 -1.4999 2.3293 N.pl3 1 UNL1 -0.8786 3 S -2.8373 -3.0914 1.9885 S.O2 1 UNL1 2.4316 4 C -2.6853 -2.9792 0.2274 C.2 1 UNL1 -0.3730 5 N -5.5249 6.3726 -1.5482 N.1 1 UNL1 -0.2726 6 O -7.7330 0.2214 2.4214 O.2 1 UNL1 -0.4368 7 C -5.4022 5.3594 -0.9911 C.1 1 UNL1 0.2645 8 N -3.7042 -5.4390 -2.3957 N.1 1 UNL1 -0.2095 9 O -6.7186 2.7846 3.3820 O.2 1 UNL1 -0.2920 10 C -4.4105 -0.9903 2.4341 C.1 1 UNL1 0.4361 11 N -5.2632 4.2874 -0.1904 N.2 1 UNL1 -0.4484 12 O 9.0107 1.3338 3.0966 O.3 2 UNL2 -0.1048 13 C -5.1383 3.0652 -0.6008 C.2 1 UNL1 0.4836 14 C -5.1115 2.3695 -1.8518 C.3 1 UNL1 -0.3812 15 C -5.1649 2.9036 -3.1307 C.1 1 UNL1 0.1439 16 N -5.1996 3.3328 -4.2086 N.1 1 UNL1 -0.2625 17 N -5.0026 0.9781 -1.5811 N.pl3 1 UNL1 -0.2731 18 C -4.8651 0.7886 -0.0383 C.3 1 UNL1 0.5471 19 N -4.9989 2.0397 0.4386 N.am 1 UNL1 -0.5859 20 C -3.3334 -4.5672 -1.7271 C.1 1 UNL1 0.1483 21 C -5.1673 -0.9202 -3.2508 C.1 1 UNL1 -0.7126 22 C -4.9438 2.4199 1.8726 C.2 1 UNL1 0.5243 23 S -2.0905 -1.8682 -1.0799 S.3 1 UNL1 1.0720 24 C -6.1882 1.9858 2.6781 C.2 1 UNL1 0.2838 25 P 8.9631 0.6588 1.8394 P.3 2 UNL2 0.5231 26 C -0.5656 -1.9538 -1.2813 C.1 1 UNL1 -0.8813 27 O -1.4870 -3.3686 2.4243 O.2 1 UNL1 -0.9045 28 C -6.5604 0.4884 2.5238 C.2 1 UNL1 0.5021 29 C 0.6883 -1.9697 -1.3836 C.1 1 UNL1 0.6116 30 O -3.8932 -4.0331 2.2489 O.2 1 UNL1 -0.9031 31 C -5.4349 -0.2908 2.4732 C.1 1 UNL1 -0.6318 32 O -3.9738 2.9705 2.2719 O.2 1 UNL1 -0.3203 33 O 9.5991 -0.3153 1.0027 O.2 2 UNL2 -0.1604 34 N 1.9170 -1.7482 -1.4753 N.am 1 UNL1 -0.6424 35 C 3.0486 -2.5305 -1.4288 C.2 1 UNL1 0.6593 36 O 3.0761 -3.7375 -1.4866 O.2 1 UNL1 -0.4229 37 O 8.7614 1.9548 0.7362 O.3 2 UNL2 -0.4092 38 C 4.2341 -1.7171 -1.2975 C.1 1 UNL1 -0.0351 39 C 5.2148 -1.0167 -1.1452 C.1 1 UNL1 0.0509 40 N 6.2727 -0.2681 -0.8499 N.2 1 UNL1 -0.4071 41 C 7.0477 0.4387 -1.5029 C.1 1 UNL1 0.6210 42 O 7.9139 1.1825 -1.7699 O.2 1 UNL1 -0.3589 43 C 6.2907 -0.3444 1.7810 C.3 2 UNL2 0.7483 44 O 7.3300 0.1674 1.7558 O.3 2 UNL2 -0.3800 45 C 10.7365 1.8046 -1.3635 C.1 1 UNL1 -1.0796 46 C 9.0198 2.7562 -0.0709 C.3 2 UNL2 0.7278 47 C 10.3564 0.5769 -1.5511 C.3 1 UNL1 0.5864 48 C 11.3591 2.9330 -1.4005 C.1 1 UNL1 0.5354 49 C -5.2914 -1.8802 -4.1210 C.3 1 UNL1 0.5663 50 C -5.0966 0.0486 -2.4336 C.1 1 UNL1 0.5227 @BOND 1 16 15 3 2 49 21 1 3 21 50 3 4 15 14 1 5 50 17 1 6 8 20 3 7 14 17 1 8 14 13 1 9 42 41 2 10 20 1 1 11 17 18 1 12 47 45 1 13 5 7 3 14 41 40 2 15 36 35 2 16 34 35 am 17 34 29 1 18 35 38 1 19 48 45 3 20 29 26 3 21 38 39 3 22 26 23 1 23 39 40 1 24 23 4 1 25 7 11 1 26 1 4 2 27 13 11 2 28 13 19 1 29 46 37 1 30 18 19 1 31 4 3 1 32 19 22 am 33 37 25 1 34 33 25 2 35 44 43 1 36 44 25 1 37 25 12 1 38 22 32 2 39 22 24 1 40 3 30 2 41 3 2 1 42 3 27 2 43 2 10 1 44 6 28 2 45 10 31 3 46 31 28 1 47 28 24 1 48 24 9 2