@MOLECULE filgotinib 53 57 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.2579 2.1029 -0.7479 C.ar 1 UNL1 0.0017 2 C 5.6895 0.6127 -0.3727 C.3 1 UNL1 -0.0968 3 C 3.7327 -1.6896 0.0997 C.3 1 UNL1 -0.5913 4 C 6.1506 -0.3315 0.7427 C.3 1 UNL1 -0.5932 5 C 3.5974 -0.5548 -0.9199 C.3 1 UNL1 -0.1024 6 C 3.7156 1.8868 -1.0643 C.3 1 UNL1 -0.1316 7 C 1.8087 1.9781 0.5689 C.ar 1 UNL1 -0.1434 8 C 0.4661 2.1804 0.8683 C.ar 1 UNL1 -0.1164 9 C -0.4230 2.5161 -0.1546 C.ar 1 UNL1 -0.0472 10 C 0.0212 2.6452 -1.4705 C.ar 1 UNL1 -0.1047 11 C 1.3662 2.4388 -1.7668 C.ar 1 UNL1 -0.1856 12 C -1.8437 2.7226 0.1590 C.ar 1 UNL1 0.1737 13 C -2.3913 3.9615 0.4286 C.ar 1 UNL1 -0.2504 14 C -3.7662 4.1136 0.7335 C.ar 1 UNL1 -0.0829 15 C -4.6127 3.0338 0.7728 C.ar 1 UNL1 -0.1938 16 C -4.0862 1.7527 0.4994 C.ar 1 UNL1 0.2430 17 C -3.5712 -0.3334 0.1236 C.ar 1 UNL1 0.4266 18 C -4.8170 -2.4625 0.0701 C.2 1 UNL1 0.5889 19 C -4.5938 -3.9230 -0.1631 C.3 1 UNL1 -0.2760 20 C -5.8171 -4.8186 -0.1034 C.3 1 UNL1 -0.2687 21 C -5.1769 -4.5219 -1.4301 C.3 1 UNL1 -0.2821 22 O 5.4732 -2.6215 1.8301 O.2 1 UNL1 -0.9129 23 S 5.4473 -1.9700 0.5369 S.O2 1 UNL1 2.2157 24 O 6.0988 -2.5822 -0.6036 O.2 1 UNL1 -0.9211 25 N 4.2063 0.6778 -0.3569 N.3 1 UNL1 -0.4431 26 N -2.6908 1.6404 0.1964 N.ar 1 UNL1 -0.0771 27 N -2.3683 0.3381 -0.0386 N.ar 1 UNL1 -0.3962 28 N -3.6273 -1.7048 -0.0390 N.am 1 UNL1 -0.5549 29 O -5.8753 -1.9566 0.3209 O.2 1 UNL1 -0.3944 30 N -4.6243 0.5101 0.4507 N.ar 1 UNL1 -0.4392 31 H 6.0986 1.6299 -0.1748 H 1 UNL1 0.1401 32 H 6.1024 0.2995 -1.3586 H 1 UNL1 0.1333 33 H 3.1453 -1.4525 1.0113 H 1 UNL1 0.1927 34 H 3.2830 -2.6167 -0.3035 H 1 UNL1 0.1817 35 H 7.2546 -0.3915 0.7601 H 1 UNL1 0.1791 36 H 5.8607 0.0767 1.7322 H 1 UNL1 0.1889 37 H 4.0304 -0.8433 -1.9042 H 1 UNL1 0.1311 38 H 2.5115 -0.3641 -1.1030 H 1 UNL1 0.1608 39 H 3.8888 1.8384 -2.1622 H 1 UNL1 0.1261 40 H 4.2898 2.7713 -0.6959 H 1 UNL1 0.1519 41 H 2.5152 1.7024 1.3539 H 1 UNL1 0.1742 42 H 0.1070 2.0658 1.8908 H 1 UNL1 0.1641 43 H -0.6833 2.8944 -2.2634 H 1 UNL1 0.1623 44 H 1.7112 2.5315 -2.7942 H 1 UNL1 0.1545 45 H -1.7498 4.8420 0.4080 H 1 UNL1 0.1809 46 H -4.1436 5.1173 0.9397 H 1 UNL1 0.1654 47 H -5.6752 3.1163 1.0055 H 1 UNL1 0.1949 48 H -3.6446 -4.3088 0.2218 H 1 UNL1 0.1757 49 H -5.7354 -5.8064 0.3405 H 1 UNL1 0.1567 50 H -6.7841 -4.3733 0.1420 H 1 UNL1 0.1805 51 H -5.6891 -3.8757 -2.1426 H 1 UNL1 0.1701 52 H -4.6234 -5.2944 -1.9574 H 1 UNL1 0.1582 53 H -2.7483 -2.1586 -0.2836 H 1 UNL1 0.3327 @BOND 1 44 11 1 2 43 10 1 3 39 6 1 4 51 21 1 5 52 21 1 6 37 5 1 7 11 10 ar 8 11 1 ar 9 10 9 ar 10 21 19 1 11 21 20 1 12 32 2 1 13 38 5 1 14 6 1 1 15 6 40 1 16 6 25 1 17 5 25 1 18 5 3 1 19 1 7 ar 20 24 23 2 21 2 25 1 22 2 31 1 23 2 4 1 24 34 3 1 25 53 28 1 26 19 20 1 27 19 18 1 28 19 48 1 29 9 12 1 30 9 8 ar 31 20 50 1 32 20 49 1 33 28 18 am 34 28 17 1 35 27 17 ar 36 27 26 ar 37 18 29 2 38 3 23 1 39 3 33 1 40 17 30 ar 41 12 26 ar 42 12 13 ar 43 26 16 ar 44 45 13 1 45 13 14 ar 46 30 16 ar 47 16 15 ar 48 23 4 1 49 23 22 2 50 7 8 ar 51 7 41 1 52 14 15 ar 53 14 46 1 54 4 35 1 55 4 36 1 56 15 47 1 57 8 42 1