@MOLECULE ponatinib 66 70 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 F 4.1773 0.7938 -2.9969 F 1 UNL1 -0.2305 2 F 5.6716 1.8427 -2.0050 F 1 UNL1 -0.1990 3 F 5.6703 -0.2803 -1.9976 F 1 UNL1 -0.1899 4 O -0.0172 -0.6608 2.3353 O.2 1 UNL1 -0.4778 5 N 6.8478 0.7964 0.4473 N.3 1 UNL1 -0.4177 6 N 9.2157 -0.8034 0.7258 N.3 1 UNL1 -0.4023 7 N 0.5963 -0.3859 0.1500 N.am 1 UNL1 -0.5726 8 N -8.5374 0.5802 -0.1093 N.ar 1 UNL1 -0.0590 9 N -8.9272 2.6078 0.8274 N.ar 1 UNL1 -0.3613 10 N -8.7851 -0.5640 -0.7610 N.ar 1 UNL1 -0.1685 11 C 6.8885 -0.3435 1.3958 C.3 1 UNL1 -0.1207 12 C 8.1946 1.4058 0.3355 C.3 1 UNL1 -0.1183 13 C 7.8653 -1.4083 0.8454 C.3 1 UNL1 -0.1247 14 C 9.1660 0.3379 -0.2217 C.3 1 UNL1 -0.1228 15 C 5.8392 1.8000 0.8642 C.3 1 UNL1 -0.1318 16 C 4.4603 1.2402 0.6172 C.ar 1 UNL1 0.0129 17 C 10.1941 -1.8132 0.2667 C.3 1 UNL1 -0.2838 18 C 4.0218 0.7590 -0.6182 C.ar 1 UNL1 -0.0790 19 C 3.5836 1.1938 1.7089 C.ar 1 UNL1 -0.1519 20 C 2.7488 0.2034 -0.7452 C.ar 1 UNL1 -0.2068 21 C 2.3040 0.6717 1.5930 C.ar 1 UNL1 -0.1690 22 C 1.8810 0.1620 0.3579 C.ar 1 UNL1 0.2018 23 C 4.8818 0.7824 -1.8569 C.3 1 UNL1 0.5723 24 C -0.2827 -0.7751 1.1636 C.2 1 UNL1 0.5914 25 C -1.5608 -1.3389 0.6478 C.ar 1 UNL1 -0.1729 26 C -2.7244 -0.5820 0.7413 C.ar 1 UNL1 -0.0705 27 C -1.5851 -2.6274 0.1154 C.ar 1 UNL1 -0.0890 28 C -3.9314 -1.1168 0.2748 C.ar 1 UNL1 -0.0288 29 C -3.9656 -2.4164 -0.2704 C.ar 1 UNL1 0.1042 30 C -2.7862 -3.1615 -0.3404 C.ar 1 UNL1 -0.2057 31 C -5.2499 -2.9844 -0.7584 C.3 1 UNL1 -0.4624 32 C -5.1099 -0.3564 0.3456 C.1 1 UNL1 -0.0261 33 C -7.3247 1.0070 0.4412 C.ar 1 UNL1 0.0127 34 C -9.5137 1.5950 0.1464 C.ar 1 UNL1 0.1339 35 C -6.1409 0.2864 0.3942 C.1 1 UNL1 -0.0734 36 C -7.6126 2.2706 1.0124 C.ar 1 UNL1 0.0019 37 C -10.8339 1.3737 -0.3267 C.ar 1 UNL1 -0.0766 38 C -11.0869 0.2081 -0.9930 C.ar 1 UNL1 -0.2181 39 C -10.0262 -0.7373 -1.1876 C.ar 1 UNL1 -0.0111 40 H 5.8693 -0.7805 1.4684 H 1 UNL1 0.1428 41 H 7.2021 -0.0414 2.4177 H 1 UNL1 0.1256 42 H 8.5765 1.7887 1.3057 H 1 UNL1 0.1254 43 H 8.1442 2.2590 -0.3738 H 1 UNL1 0.1395 44 H 7.4817 -1.8009 -0.1211 H 1 UNL1 0.1328 45 H 7.9219 -2.2584 1.5567 H 1 UNL1 0.1347 46 H 10.1834 0.7728 -0.3045 H 1 UNL1 0.1337 47 H 8.8413 0.0381 -1.2418 H 1 UNL1 0.1338 48 H 5.9823 2.7382 0.2791 H 1 UNL1 0.1608 49 H 5.9579 2.1044 1.9302 H 1 UNL1 0.1281 50 H 9.9719 -2.2495 -0.7186 H 1 UNL1 0.1218 51 H 11.1940 -1.3507 0.2281 H 1 UNL1 0.1448 52 H 10.2419 -2.6276 1.0082 H 1 UNL1 0.1451 53 H 3.9106 1.5739 2.6783 H 1 UNL1 0.1607 54 H 2.4125 -0.2140 -1.6947 H 1 UNL1 0.1714 55 H 1.6429 0.6570 2.4637 H 1 UNL1 0.1972 56 H 0.3155 -0.5316 -0.8168 H 1 UNL1 0.3198 57 H -2.7034 0.4189 1.1776 H 1 UNL1 0.1728 58 H -0.6699 -3.2184 0.0641 H 1 UNL1 0.1601 59 H -2.8062 -4.1693 -0.7525 H 1 UNL1 0.1617 60 H -5.9736 -3.1016 0.0666 H 1 UNL1 0.1776 61 H -5.7358 -2.3184 -1.4925 H 1 UNL1 0.1779 62 H -5.1391 -3.9657 -1.2353 H 1 UNL1 0.1548 63 H -6.9327 2.9245 1.5348 H 1 UNL1 0.1977 64 H -11.5897 2.1399 -0.1395 H 1 UNL1 0.1923 65 H -12.0755 -0.0271 -1.3832 H 1 UNL1 0.1814 66 H -10.2115 -1.6812 -1.7203 H 1 UNL1 0.1966 @BOND 1 1 23 1 2 2 23 1 3 3 23 1 4 23 18 1 5 66 39 1 6 54 20 1 7 61 31 1 8 65 38 1 9 47 14 1 10 62 31 1 11 39 38 ar 12 39 10 ar 13 38 37 ar 14 56 7 1 15 10 8 ar 16 31 29 1 17 31 60 1 18 59 30 1 19 20 18 ar 20 20 22 ar 21 50 17 1 22 18 16 ar 23 43 12 1 24 30 29 ar 25 30 27 ar 26 37 64 1 27 37 34 ar 28 46 14 1 29 29 28 ar 30 14 12 1 31 14 6 1 32 44 13 1 33 8 34 ar 34 8 33 ar 35 58 27 1 36 27 25 ar 37 34 9 ar 38 7 22 1 39 7 24 am 40 51 17 1 41 17 6 1 42 17 52 1 43 28 32 1 44 28 26 ar 45 48 15 1 46 12 5 1 47 12 42 1 48 32 35 3 49 22 21 ar 50 35 33 1 51 33 36 ar 52 5 15 1 53 5 11 1 54 16 15 1 55 16 19 ar 56 25 26 ar 57 25 24 1 58 6 13 1 59 26 57 1 60 9 36 ar 61 13 11 1 62 13 45 1 63 15 49 1 64 36 63 1 65 24 4 2 66 11 40 1 67 11 41 1 68 21 19 ar 69 21 55 1 70 19 53 1