@MOLECULE 2-[4-({2-[(2s,5r)-2-cyano-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl}amino)-4-methyl-1-piperidinyl]isonicotinic acid 54 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6476 1.9436 -0.5249 O.2 1 UNL1111111111 -0.5020 2 O 7.8531 -0.7761 -1.4485 O.3 1 UNL1111111111 -0.5433 3 O 7.1942 1.3368 -1.1865 O.2 1 UNL1111111111 -0.4866 4 N -1.0335 1.1631 -0.0821 N.3 1 UNL1111111111 -0.5559 5 N 2.2814 0.1842 0.4368 N.pl3 1 UNL1111111111 -0.4101 6 N -4.6046 0.0461 0.1906 N.am 1 UNL1111111111 -0.5460 7 N 3.6542 -1.6264 0.9676 N.ar 1 UNL1111111111 -0.4930 8 N -3.6959 -3.1038 -0.8919 N.1 1 UNL1111111111 -0.2104 9 C -0.1636 1.6865 1.0000 C.3 1 UNL1111111111 0.2540 10 C 1.0633 2.3212 0.2937 C.3 1 UNL1111111111 -0.3103 11 C 0.3606 0.5562 1.9160 C.3 1 UNL1111111111 -0.3190 12 C 1.8543 1.2515 -0.4828 C.3 1 UNL1111111111 -0.0557 13 C 1.1598 -0.4888 1.1155 C.3 1 UNL1111111111 -0.0533 14 C -0.8797 2.7499 1.8561 C.3 1 UNL1111111111 -0.5174 15 C -2.1303 0.2814 0.3406 C.3 1 UNL1111111111 -0.1870 16 C -5.9147 0.3748 -0.4258 C.3 1 UNL1111111111 0.1506 17 C -4.6019 -1.2960 0.7739 C.3 1 UNL1111111111 0.1210 18 C -6.9001 -0.6947 0.1266 C.3 1 UNL1111111111 -0.2881 19 C -6.0951 -1.5766 1.0947 C.3 1 UNL1111111111 -0.2750 20 C -3.4934 0.8406 -0.0466 C.2 1 UNL1111111111 0.5554 21 C 3.5070 -0.4191 0.3276 C.ar 1 UNL1111111111 0.4023 22 C 4.6122 0.1917 -0.3321 C.ar 1 UNL1111111111 -0.3315 23 C -5.8479 0.3247 -1.8675 C.1 1 UNL1111111111 -0.1403 24 C -4.0914 -2.3045 -0.1580 C.1 1 UNL1111111111 0.0460 25 C 5.8336 -0.4629 -0.3125 C.ar 1 UNL1111111111 0.0202 26 C 4.8545 -2.2174 0.9752 C.ar 1 UNL1111111111 0.1244 27 C 5.9847 -1.6843 0.3398 C.ar 1 UNL1111111111 -0.3014 28 C -5.7780 0.2898 -3.0744 C.1 1 UNL1111111111 -0.1465 29 C 6.9836 0.1672 -1.0001 C.2 1 UNL1111111111 0.6278 30 H 1.7136 2.8017 1.0484 H 1 UNL1111111111 0.1544 31 H 0.7451 3.1200 -0.3992 H 1 UNL1111111111 0.1496 32 H 1.0129 1.0015 2.6928 H 1 UNL1111111111 0.1558 33 H -0.4570 0.0590 2.4664 H 1 UNL1111111111 0.1371 34 H 2.7276 1.7198 -0.9835 H 1 UNL1111111111 0.1409 35 H 1.2051 0.8128 -1.2830 H 1 UNL1111111111 0.1628 36 H 0.5077 -0.9898 0.3633 H 1 UNL1111111111 0.1495 37 H 1.5381 -1.2819 1.8025 H 1 UNL1111111111 0.1673 38 H -1.3922 1.9291 -0.6635 H 1 UNL1111111111 0.2909 39 H -0.2002 3.2126 2.5777 H 1 UNL1111111111 0.1544 40 H -1.2927 3.5536 1.2344 H 1 UNL1111111111 0.1605 41 H -1.7161 2.3222 2.4165 H 1 UNL1111111111 0.1494 42 H -1.9679 -0.6898 -0.1965 H 1 UNL1111111111 0.1775 43 H -2.1066 0.0598 1.4289 H 1 UNL1111111111 0.1571 44 H -6.1993 1.4145 -0.0834 H 1 UNL1111111111 0.1788 45 H -3.9800 -1.3011 1.7133 H 1 UNL1111111111 0.1670 46 H -7.3255 -1.2975 -0.6968 H 1 UNL1111111111 0.1619 47 H -7.7551 -0.2172 0.6304 H 1 UNL1111111111 0.1554 48 H -6.3143 -1.3123 2.1451 H 1 UNL1111111111 0.1582 49 H -6.3485 -2.6441 0.9834 H 1 UNL1111111111 0.1594 50 H 4.5123 1.1580 -0.8167 H 1 UNL1111111111 0.1860 51 H 4.9006 -3.1745 1.5122 H 1 UNL1111111111 0.1676 52 H 6.9340 -2.2098 0.3484 H 1 UNL1111111111 0.1843 53 H -5.7177 0.2624 -4.1024 H 1 UNL1111111111 0.1930 54 H 8.6329 -0.3949 -1.9241 H 1 UNL1111111111 0.3526 @BOND 1 1 20 2 2 2 29 1 3 2 54 1 4 3 29 2 5 4 9 1 6 4 15 1 7 4 38 1 8 5 12 1 9 5 13 1 10 5 21 1 11 6 16 1 12 6 17 1 13 6 20 am 14 7 21 ar 15 7 26 ar 16 8 24 3 17 9 10 1 18 9 11 1 19 9 14 1 20 10 12 1 21 10 30 1 22 10 31 1 23 11 13 1 24 11 32 1 25 11 33 1 26 12 34 1 27 12 35 1 28 13 36 1 29 13 37 1 30 14 39 1 31 14 40 1 32 14 41 1 33 15 20 1 34 15 42 1 35 15 43 1 36 16 18 1 37 16 23 1 38 16 44 1 39 17 19 1 40 17 24 1 41 17 45 1 42 18 19 1 43 18 46 1 44 18 47 1 45 19 48 1 46 19 49 1 47 21 22 ar 48 22 25 ar 49 22 50 1 50 23 28 3 51 25 27 ar 52 25 29 1 53 26 27 ar 54 26 51 1 55 27 52 1 56 28 53 1