@MOLECULE capecitabine 47 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 F 0.0793 -2.8285 -0.3047 F 1 UNL1 -0.1218 2 O 4.4899 -0.9699 -0.7511 O.3 1 UNL1 -0.4316 3 O 4.5578 2.3549 0.1931 O.3 1 UNL1 -0.5556 4 O 6.7704 0.9245 0.3060 O.3 1 UNL1 -0.5413 5 O 1.9265 2.1558 -0.4380 O.2 1 UNL1 -0.5026 6 O -3.9107 -0.2787 -0.0121 O.3 1 UNL1 -0.4505 7 O -2.5241 1.5287 -0.0280 O.2 1 UNL1 -0.4045 8 N 2.3399 -0.0794 -0.4954 N.ar 1 UNL1 -0.4988 9 N 0.0829 0.7800 -0.3203 N.ar 1 UNL1 -0.5285 10 N -1.7401 -0.6892 -0.1781 N.am 1 UNL1 -0.5325 11 C 4.3106 1.0299 0.5691 C.3 1 UNL1 0.0425 12 C 5.6486 0.3327 0.9055 C.3 1 UNL1 0.0814 13 C 3.7786 0.2323 -0.6605 C.3 1 UNL1 0.2427 14 C 5.4828 -1.0749 0.2827 C.3 1 UNL1 0.1045 15 C 5.0179 -2.1151 1.2856 C.3 1 UNL1 -0.4916 16 C 1.8867 -1.3629 -0.4703 C.ar 1 UNL1 0.1430 17 C 1.4237 1.0550 -0.4186 C.ar 1 UNL1 0.7149 18 C 0.5337 -1.5869 -0.3508 C.ar 1 UNL1 -0.1734 19 C -0.3776 -0.4696 -0.2826 C.ar 1 UNL1 0.4746 20 C -7.5253 0.4967 0.2385 C.3 1 UNL1 -0.2680 21 C -6.2329 -0.3187 0.1360 C.3 1 UNL1 -0.3041 22 C -8.7458 -0.4320 0.2897 C.3 1 UNL1 -0.2490 23 C -5.0310 0.6210 0.0953 C.3 1 UNL1 0.0079 24 C -2.6953 0.3464 -0.0699 C.2 1 UNL1 0.7052 25 C -10.0391 0.3755 0.3932 C.3 1 UNL1 -0.4399 26 H 3.6087 1.0203 1.4295 H 1 UNL1 0.1498 27 H 5.8691 0.3137 1.9919 H 1 UNL1 0.1508 28 H 3.9254 0.7673 -1.6343 H 1 UNL1 0.1772 29 H 6.3948 -1.3862 -0.2758 H 1 UNL1 0.1678 30 H 5.7972 -2.3286 2.0284 H 1 UNL1 0.1629 31 H 4.7812 -3.0645 0.7852 H 1 UNL1 0.1644 32 H 4.1175 -1.8007 1.8258 H 1 UNL1 0.1558 33 H 3.6904 2.7617 -0.0837 H 1 UNL1 0.3720 34 H 6.5254 1.7828 -0.1152 H 1 UNL1 0.3504 35 H 2.6199 -2.1856 -0.5461 H 1 UNL1 0.2092 36 H -7.6147 1.1856 -0.6234 H 1 UNL1 0.1414 37 H -7.5050 1.1386 1.1399 H 1 UNL1 0.1410 38 H -6.1423 -1.0167 0.9913 H 1 UNL1 0.1545 39 H -6.2462 -0.9600 -0.7671 H 1 UNL1 0.1554 40 H -2.0879 -1.6498 -0.1875 H 1 UNL1 0.3449 41 H -8.6619 -1.1229 1.1501 H 1 UNL1 0.1354 42 H -8.7726 -1.0740 -0.6114 H 1 UNL1 0.1357 43 H -5.0315 1.2875 -0.7851 H 1 UNL1 0.1396 44 H -4.9153 1.2171 1.0174 H 1 UNL1 0.1386 45 H -10.0588 0.9893 1.3008 H 1 UNL1 0.1437 46 H -10.1629 1.0484 -0.4629 H 1 UNL1 0.1440 47 H -10.9159 -0.2812 0.4229 H 1 UNL1 0.1421 @BOND 1 28 13 1 2 43 23 1 3 39 21 1 4 2 13 1 5 2 14 1 6 13 8 1 7 13 11 1 8 36 20 1 9 42 22 1 10 35 16 1 11 8 16 ar 12 8 17 ar 13 16 18 ar 14 46 25 1 15 5 17 2 16 17 9 ar 17 18 1 1 18 18 19 ar 19 9 19 ar 20 19 10 1 21 29 14 1 22 40 10 1 23 10 24 am 24 34 4 1 25 33 3 1 26 24 7 2 27 24 6 1 28 6 23 1 29 23 21 1 30 23 44 1 31 21 20 1 32 21 38 1 33 3 11 1 34 20 22 1 35 20 37 1 36 14 12 1 37 14 15 1 38 22 25 1 39 22 41 1 40 4 12 1 41 25 47 1 42 25 45 1 43 11 12 1 44 11 26 1 45 31 15 1 46 12 27 1 47 15 32 1 48 15 30 1