@MOLECULE saracatinib 65 70 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 CL -4.2623 -2.3654 -1.2890 Cl 1 UNL1 0.0174 2 O -0.6775 -1.0060 -0.1568 O.3 1 UNL1 -0.4276 3 O 0.3402 -4.9557 -0.0345 O.3 1 UNL1 -0.3788 4 O 3.0265 2.0569 -0.6840 O.3 1 UNL1 -0.3276 5 O -4.9435 1.9546 1.5799 O.3 1 UNL1 -0.3084 6 O -7.1539 1.7434 1.7832 O.3 1 UNL1 -0.3346 7 N 6.3507 0.9081 0.0826 N.3 1 UNL1 -0.4375 8 N 8.9998 -0.0198 0.7004 N.3 1 UNL1 -0.3991 9 N -3.0857 0.0300 0.0859 N.pl3 1 UNL1 -0.4495 10 N -1.3763 3.5790 -1.2690 N.ar 1 UNL1 -0.4828 11 N -3.3009 2.1763 -0.8224 N.ar 1 UNL1 -0.5394 12 C 7.1975 1.6161 1.0741 C.3 1 UNL1 -0.1157 13 C 7.2034 0.2883 -0.9598 C.3 1 UNL1 -0.1175 14 C 8.1399 0.5893 1.7447 C.3 1 UNL1 -0.1266 15 C 8.1541 -0.7321 -0.2888 C.3 1 UNL1 -0.1268 16 C 5.3323 1.8050 -0.5079 C.3 1 UNL1 -0.1422 17 C 0.1115 -2.1334 0.2677 C.3 1 UNL1 0.1680 18 C -0.9554 -3.0873 0.8191 C.3 1 UNL1 -0.3566 19 C 0.8096 -2.7551 -0.9415 C.3 1 UNL1 -0.3699 20 C 3.9945 1.0509 -0.3589 C.3 1 UNL1 -0.0370 21 C 9.9804 -0.9432 1.3101 C.3 1 UNL1 -0.2844 22 C -0.2970 -4.4388 1.1169 C.3 1 UNL1 -0.0358 23 C 1.3684 -4.1214 -0.5324 C.3 1 UNL1 -0.0391 24 C -0.1139 0.2058 -0.3394 C.ar 1 UNL1 0.4216 25 C 1.7255 1.7156 -0.6466 C.ar 1 UNL1 0.3889 26 C -1.0535 1.2472 -0.5700 C.ar 1 UNL1 -0.4108 27 C 1.2518 0.4226 -0.3406 C.ar 1 UNL1 -0.4958 28 C -0.5150 2.5342 -0.9370 C.ar 1 UNL1 0.3531 29 C 0.8659 2.7616 -0.9621 C.ar 1 UNL1 -0.3780 30 C -2.4911 1.1464 -0.4529 C.ar 1 UNL1 0.4875 31 C -4.4852 -0.0956 0.1880 C.ar 1 UNL1 0.1515 32 C -2.6277 3.2588 -1.1886 C.ar 1 UNL1 0.4158 33 C -5.2890 0.8082 0.8885 C.ar 1 UNL1 0.0721 34 C -6.7165 0.6757 1.0441 C.ar 1 UNL1 0.1200 35 C -5.1306 -1.2299 -0.4030 C.ar 1 UNL1 -0.0599 36 C -7.2236 -0.4388 0.4650 C.ar 1 UNL1 -0.0275 37 C -6.4723 -1.2797 -0.1884 C.ar 1 UNL1 -0.0070 38 C -6.0659 2.5093 2.0898 C.3 1 UNL1 0.4891 39 H 7.7995 2.4304 0.6180 H 1 UNL1 0.1322 40 H 6.5368 2.0674 1.8448 H 1 UNL1 0.1387 41 H 7.8041 1.0363 -1.5228 H 1 UNL1 0.1324 42 H 6.5490 -0.2391 -1.6848 H 1 UNL1 0.1346 43 H 8.7908 1.1112 2.4769 H 1 UNL1 0.1389 44 H 7.5402 -0.1613 2.3026 H 1 UNL1 0.1254 45 H 7.5605 -1.5551 0.1623 H 1 UNL1 0.1239 46 H 8.8173 -1.1778 -1.0605 H 1 UNL1 0.1381 47 H 5.5213 2.0552 -1.5722 H 1 UNL1 0.1403 48 H 5.2682 2.7806 0.0218 H 1 UNL1 0.1532 49 H 0.8214 -1.8011 1.0537 H 1 UNL1 0.1325 50 H -1.4337 -2.6733 1.7243 H 1 UNL1 0.1581 51 H -1.7621 -3.2238 0.0700 H 1 UNL1 0.1739 52 H 0.0829 -2.8760 -1.7724 H 1 UNL1 0.1784 53 H 1.6070 -2.1050 -1.3408 H 1 UNL1 0.1597 54 H 3.9123 0.2103 -1.0651 H 1 UNL1 0.1315 55 H 3.8383 0.7054 0.6778 H 1 UNL1 0.1450 56 H 9.5369 -1.7828 1.8650 H 1 UNL1 0.1196 57 H 10.6301 -1.3504 0.5175 H 1 UNL1 0.1482 58 H 10.6284 -0.3721 1.9964 H 1 UNL1 0.1492 59 H 0.4254 -4.3764 1.9489 H 1 UNL1 0.1182 60 H -1.0458 -5.2229 1.3413 H 1 UNL1 0.1485 61 H 1.7370 -4.6973 -1.4023 H 1 UNL1 0.1456 62 H 2.1758 -4.0357 0.2154 H 1 UNL1 0.1184 63 H 1.9485 -0.3741 -0.1211 H 1 UNL1 0.1850 64 H 1.2463 3.7496 -1.2230 H 1 UNL1 0.2105 65 H -2.5242 -0.8179 0.1979 H 1 UNL1 0.3511 @BOND 1 52 19 1 2 42 13 1 3 47 16 1 4 41 13 1 5 61 23 1 6 53 19 1 7 1 35 1 8 10 32 ar 9 10 28 ar 10 64 29 1 11 32 11 ar 12 54 20 1 13 46 15 1 14 29 28 ar 15 29 25 ar 16 13 15 1 17 13 7 1 18 19 23 1 19 19 17 1 20 28 26 ar 21 11 30 ar 22 4 25 1 23 4 20 1 24 25 27 ar 25 26 30 ar 26 26 24 ar 27 23 3 1 28 23 62 1 29 16 20 1 30 16 48 1 31 16 7 1 32 30 9 1 33 35 37 ar 34 35 31 ar 35 20 55 1 36 27 24 ar 37 27 63 1 38 24 2 1 39 15 45 1 40 15 8 1 41 37 36 ar 42 2 17 1 43 3 22 1 44 51 18 1 45 7 12 1 46 9 31 1 47 9 65 1 48 31 33 ar 49 17 18 1 50 17 49 1 51 36 34 ar 52 57 21 1 53 39 12 1 54 8 21 1 55 8 14 1 56 18 22 1 57 18 50 1 58 33 34 ar 59 33 5 1 60 34 6 1 61 12 14 1 62 12 40 1 63 22 60 1 64 22 59 1 65 21 56 1 66 21 58 1 67 5 38 1 68 14 44 1 69 14 43 1 70 6 38 1