@MOLECULE ceftaroline fosamil 43 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -0.3312 0.1959 -1.5314 S.3 1 UNL1 0.5555 2 S -4.4307 1.5285 -1.5142 S.3 1 UNL1 0.8434 3 S -4.4200 0.1894 1.3832 S.2 1 UNL1 0.2921 4 S 7.7749 -0.0109 -1.3272 S.3 1 UNL1 0.4576 5 P 6.8348 -4.0259 0.1197 P.3 1 UNL1 0.3870 6 O 0.1064 4.6375 0.6135 O.2 1 UNL1 -0.1912 7 O -2.9304 4.6216 0.2998 O.2 1 UNL1 -0.4170 8 O -4.3752 3.1614 -0.6326 O.3 1 UNL1 -0.5353 9 O 3.4108 0.9893 -1.5592 O.2 1 UNL1 -0.3669 10 O 3.6724 2.7291 2.1318 O.2 1 UNL1 0.3253 11 O 7.8762 -4.4713 1.1113 O.3 1 UNL1 -0.0812 12 O 5.6235 -4.2415 0.9770 O.3 1 UNL1 -0.1022 13 O 6.4113 -4.8711 -1.0539 O.2 1 UNL1 -0.0841 14 N -0.8349 2.6458 -0.4286 N.am 1 UNL1 -0.3116 15 N 2.4900 2.4984 -0.0809 N.am 1 UNL1 -0.4840 16 N 4.7131 1.8418 1.6725 N.2 1 UNL1 -0.2540 17 N -6.0471 -0.3709 -0.6053 N.ar 1 UNL1 -0.2393 18 N 5.7303 -0.7780 0.1780 N.2 1 UNL1 -0.4167 19 N 6.6576 1.1309 -0.8138 N.pl3 1 UNL1 -0.4849 20 N -9.7832 -3.9456 0.1907 N.pl3 1 UNL1 -0.5791 21 N 7.3140 -2.5589 -0.4839 N.pl3 1 UNL1 -0.2932 22 C 0.1401 1.6682 -0.7738 C.3 1 UNL1 -0.2727 23 C 1.2382 2.4492 -0.2892 C.2 1 UNL1 0.2494 24 C 0.2249 3.5850 0.1307 C.2 1 UNL1 0.5249 25 C -2.1419 2.5450 -0.6455 C.2 1 UNL1 0.1106 26 C -1.8541 0.3895 -1.6415 C.3 1 UNL1 -0.2834 27 C -2.6859 1.4015 -1.2707 C.2 1 UNL1 -0.3447 28 C -3.1996 3.5964 -0.2591 C.2 1 UNL1 0.5895 29 C 3.4471 1.5495 -0.4975 C.2 1 UNL1 0.5461 30 C 4.5836 1.3782 0.4878 C.2 1 UNL1 0.0888 31 C -5.0204 0.3993 -0.3156 C.ar 1 UNL1 -0.1716 32 C 5.6824 0.5338 -0.0515 C.2 1 UNL1 0.3121 33 C -6.4425 -1.1804 0.4737 C.ar 1 UNL1 -0.0302 34 C -5.6390 -0.9414 1.5468 C.ar 1 UNL1 -0.0053 35 C -7.5421 -2.0925 0.3560 C.3 1 UNL1 0.2523 36 C 6.8364 -1.3849 -0.4246 C.2 1 UNL1 0.2941 37 C -8.3453 -2.3638 -0.7236 C.2 1 UNL1 -0.3224 38 C -8.0477 -2.9151 1.3398 C.2 1 UNL1 -0.3613 39 C 3.1704 2.3581 3.2201 C.1 1 UNL1 -0.5164 40 C -9.3939 -3.1436 -1.0231 C.2 1 UNL1 0.1394 41 C -9.0301 -3.8095 1.4846 C.2 1 UNL1 0.1261 42 C -10.7674 -4.7507 0.1227 C.3 1 UNL1 0.7152 43 C 2.6073 2.0871 4.3430 C.1 1 UNL1 0.3395 @BOND 1 26 1 1 2 26 27 1 3 9 29 2 4 1 22 1 5 2 27 1 6 2 8 1 7 2 31 1 8 4 19 1 9 4 36 1 10 27 25 2 11 13 5 2 12 40 37 2 13 40 20 1 14 19 32 1 15 22 14 1 16 22 23 1 17 37 35 1 18 25 14 1 19 25 28 1 20 8 28 1 21 17 31 ar 22 17 33 ar 23 29 15 1 24 29 30 1 25 21 36 1 26 21 5 1 27 14 24 am 28 36 18 2 29 31 3 ar 30 23 15 2 31 23 24 1 32 28 7 2 33 32 18 2 34 32 30 1 35 5 12 1 36 5 11 1 37 42 20 1 38 24 6 2 39 20 41 1 40 35 33 1 41 35 38 1 42 33 34 ar 43 30 16 2 44 38 41 2 45 3 34 ar 46 16 10 1 47 10 39 1 48 39 43 3