@MOLECULE tofacitinib 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.9940 -1.6120 0.8605 O.2 1 UNL11 -0.4808 2 N -2.8383 0.6083 0.4736 N.am 1 UNL11 -0.4825 3 N 0.9249 0.4671 0.6663 N.pl3 1 UNL11 -0.3954 4 N 1.6441 -0.4479 -1.3512 N.ar 1 UNL11 -0.6097 5 N 5.4007 -1.0595 0.1005 N.ar 1 UNL11 -0.3454 6 N 3.8606 -1.2860 -1.7803 N.ar 1 UNL11 -0.5206 7 N -6.4393 -2.2797 0.5083 N.1 1 UNL11 -0.2299 8 C -0.4041 0.6010 0.0526 C.3 1 UNL11 0.0515 9 C -0.5212 1.8136 -0.9104 C.3 1 UNL11 -0.1171 10 C -1.9303 1.7843 -1.5294 C.3 1 UNL11 -0.3139 11 C -1.5209 0.6246 1.1333 C.3 1 UNL11 -0.1008 12 C -3.0235 1.7388 -0.4465 C.3 1 UNL11 -0.0736 13 C -0.2272 3.1624 -0.2575 C.3 1 UNL11 -0.4526 14 C 1.9509 -0.0601 -0.0739 C.ar 1 UNL11 0.4572 15 C -3.4186 -0.6398 0.2766 C.2 1 UNL11 0.5730 16 C 1.2367 1.2118 1.8867 C.3 1 UNL11 -0.2360 17 C 3.2692 -0.2779 0.4174 C.ar 1 UNL11 -0.2960 18 C -4.6610 -0.7463 -0.6048 C.3 1 UNL11 -0.3465 19 C 4.1726 -0.9017 -0.5111 C.ar 1 UNL11 0.3074 20 C 4.0142 -0.0857 1.6245 C.ar 1 UNL11 -0.1794 21 C 2.5867 -1.0427 -2.1254 C.ar 1 UNL11 0.3017 22 C 5.2954 -0.5602 1.4097 C.ar 1 UNL11 -0.0630 23 C -5.6381 -1.6056 0.0187 C.1 1 UNL11 0.1272 24 H -0.5660 -0.3364 -0.5695 H 1 UNL11 0.1894 25 H 0.2281 1.6540 -1.7324 H 1 UNL11 0.1684 26 H -2.0193 0.9085 -2.2010 H 1 UNL11 0.1521 27 H -2.0781 2.6708 -2.1726 H 1 UNL11 0.1477 28 H -1.4164 -0.2592 1.8094 H 1 UNL11 0.1863 29 H -1.4683 1.5318 1.7707 H 1 UNL11 0.1432 30 H -2.9959 2.6746 0.1623 H 1 UNL11 0.1509 31 H -4.0313 1.7113 -0.9103 H 1 UNL11 0.1329 32 H 0.8116 3.2159 0.0909 H 1 UNL11 0.1509 33 H -0.3607 3.9818 -0.9743 H 1 UNL11 0.1459 34 H -0.8804 3.3661 0.5957 H 1 UNL11 0.1394 35 H 1.3563 0.5029 2.7301 H 1 UNL11 0.1604 36 H 0.4370 1.9242 2.1468 H 1 UNL11 0.1514 37 H 2.1681 1.7996 1.7819 H 1 UNL11 0.1542 38 H -5.1168 0.2483 -0.8265 H 1 UNL11 0.1889 39 H -4.3420 -1.1642 -1.5955 H 1 UNL11 0.2047 40 H 3.6446 0.3335 2.5357 H 1 UNL11 0.1638 41 H 6.2056 -1.4703 -0.3187 H 1 UNL11 0.3276 42 H 2.2659 -1.3411 -3.1379 H 1 UNL11 0.1953 43 H 6.1367 -0.5879 2.0755 H 1 UNL11 0.1718 @BOND 1 1 15 2 2 2 11 1 3 2 12 1 4 2 15 am 5 3 8 1 6 3 14 1 7 3 16 1 8 4 14 ar 9 4 21 ar 10 5 19 ar 11 5 22 ar 12 5 41 1 13 6 19 ar 14 6 21 ar 15 7 23 3 16 8 9 1 17 8 11 1 18 8 24 1 19 9 10 1 20 9 13 1 21 9 25 1 22 10 12 1 23 10 26 1 24 10 27 1 25 11 28 1 26 11 29 1 27 12 30 1 28 12 31 1 29 13 32 1 30 13 33 1 31 13 34 1 32 14 17 ar 33 15 18 1 34 16 35 1 35 16 36 1 36 16 37 1 37 17 19 ar 38 17 20 ar 39 18 23 1 40 18 38 1 41 18 39 1 42 20 22 ar 43 20 40 1 44 21 42 1 45 22 43 1