@MOLECULE 2-[4-({2-[(2s,5r)-2-(aminomethyl)-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl}amino)-4-methyl-1-piperidinyl]isonicotinic acid 58 60 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.9660 2.0007 0.7624 N.3 1 UNL1111111111 -0.5455 2 C -0.1122 1.7037 -0.2154 C.3 1 UNL1111111111 0.2504 3 C -0.1577 0.2299 -0.6883 C.3 1 UNL1111111111 -0.3756 4 C -0.6374 -0.7274 0.4144 C.3 1 UNL1111111111 -0.0860 5 N -1.9477 -0.3158 0.9601 N.pl3 1 UNL1111111111 -0.3821 6 C -1.8621 1.0382 1.5412 C.3 1 UNL1111111111 -0.0927 7 C -1.4448 2.0799 0.4911 C.3 1 UNL1111111111 -0.3419 8 C 4.5328 0.4730 -1.2747 C.3 1 UNL1111111111 0.1328 9 N 3.7405 -0.2356 -0.2501 N.am 1 UNL1111111111 -0.5320 10 C 4.2766 -1.5803 0.0318 C.3 1 UNL1111111111 0.0620 11 C 5.0672 -1.9408 -1.2439 C.3 1 UNL1111111111 -0.2996 12 C 5.5034 -0.5982 -1.8534 C.3 1 UNL1111111111 -0.2773 13 C 5.1851 -1.5639 1.2957 C.3 1 UNL1111111111 -0.1477 14 N 5.5195 -2.9034 1.7952 N.3 1 UNL1111111111 -0.6288 15 C 2.8012 0.3383 0.5766 C.2 1 UNL1111111111 0.5465 16 O 2.3329 -0.3172 1.4904 O.2 1 UNL1111111111 -0.5560 17 C 2.3375 1.7652 0.2980 C.3 1 UNL1111111111 -0.1801 18 C -3.0853 -0.6218 0.2104 C.ar 1 UNL1111111111 0.3709 19 C -4.3592 -0.0771 0.5204 C.ar 1 UNL1111111111 -0.2889 20 C -5.4628 -0.5380 -0.1830 C.ar 1 UNL1111111111 -0.0107 21 C -5.3246 -1.5164 -1.1659 C.ar 1 UNL1111111111 -0.2667 22 C -4.0358 -2.0059 -1.4116 C.ar 1 UNL1111111111 0.0999 23 N -2.9466 -1.5690 -0.7641 N.ar 1 UNL1111111111 -0.4556 24 C 5.2654 1.5872 -0.7190 C.1 1 UNL1111111111 -0.1464 25 C 5.8820 2.5143 -0.2457 C.1 1 UNL1111111111 -0.1562 26 C 0.0578 2.6149 -1.4476 C.3 1 UNL1111111111 -0.4746 27 C -6.7799 0.0500 0.1423 C.2 1 UNL1111111111 0.6293 28 O -7.7855 -0.5703 -0.5280 O.3 1 UNL1111111111 -0.5457 29 O -7.0167 0.9636 0.8902 O.2 1 UNL1111111111 -0.4894 30 H 0.8094 1.4871 1.6371 H 1 UNL1111111111 0.2841 31 H 0.8334 -0.0917 -1.0522 H 1 UNL1111111111 0.1509 32 H -0.8354 0.1429 -1.5603 H 1 UNL1111111111 0.1624 33 H -0.7050 -1.7687 0.0215 H 1 UNL1111111111 0.1713 34 H 0.0865 -0.7625 1.2633 H 1 UNL1111111111 0.1702 35 H -1.1238 0.9932 2.3765 H 1 UNL1111111111 0.1560 36 H -2.8263 1.3216 2.0155 H 1 UNL1111111111 0.1499 37 H -2.2430 2.1847 -0.2664 H 1 UNL1111111111 0.1522 38 H -1.3384 3.0753 0.9650 H 1 UNL1111111111 0.1663 39 H 3.8274 0.8282 -2.0810 H 1 UNL1111111111 0.1570 40 H 3.4151 -2.2751 0.2006 H 1 UNL1111111111 0.1584 41 H 4.4285 -2.5030 -1.9482 H 1 UNL1111111111 0.1515 42 H 5.9324 -2.5856 -1.0254 H 1 UNL1111111111 0.1482 43 H 6.5498 -0.3669 -1.5865 H 1 UNL1111111111 0.1552 44 H 5.4605 -0.6157 -2.9532 H 1 UNL1111111111 0.1497 45 H 4.6704 -1.0047 2.1135 H 1 UNL1111111111 0.1717 46 H 6.1277 -1.0151 1.0874 H 1 UNL1111111111 0.1486 47 H 5.9631 -3.4751 1.0977 H 1 UNL1111111111 0.2427 48 H 4.7108 -3.3858 2.1542 H 1 UNL1111111111 0.2547 49 H 2.4512 2.0455 -0.7691 H 1 UNL1111111111 0.1618 50 H 3.0015 2.4629 0.8722 H 1 UNL1111111111 0.1767 51 H -4.4773 0.6768 1.2969 H 1 UNL1111111111 0.1911 52 H -6.1818 -1.8872 -1.7214 H 1 UNL1111111111 0.1870 53 H -3.8512 -2.7791 -2.1688 H 1 UNL1111111111 0.1699 54 H 6.4081 3.3048 0.1538 H 1 UNL1111111111 0.1912 55 H 0.2632 3.6476 -1.1373 H 1 UNL1111111111 0.1632 56 H 0.8800 2.2905 -2.0912 H 1 UNL1111111111 0.1412 57 H -0.8481 2.6247 -2.0620 H 1 UNL1111111111 0.1491 58 H -8.6785 -0.1955 -0.3205 H 1 UNL1111111111 0.3553 @BOND 1 1 2 1 2 1 17 1 3 1 30 1 4 2 7 1 5 2 3 1 6 2 26 1 7 3 4 1 8 3 31 1 9 3 32 1 10 4 5 1 11 4 33 1 12 4 34 1 13 5 18 1 14 5 6 1 15 6 7 1 16 6 35 1 17 6 36 1 18 7 37 1 19 7 38 1 20 8 24 1 21 8 9 1 22 8 12 1 23 8 39 1 24 9 10 1 25 9 15 am 26 10 13 1 27 10 11 1 28 10 40 1 29 11 12 1 30 11 41 1 31 11 42 1 32 12 43 1 33 12 44 1 34 13 14 1 35 13 45 1 36 13 46 1 37 14 47 1 38 14 48 1 39 15 16 2 40 15 17 1 41 17 49 1 42 17 50 1 43 18 23 ar 44 18 19 ar 45 19 20 ar 46 19 51 1 47 20 21 ar 48 20 27 1 49 21 22 ar 50 21 52 1 51 22 23 ar 52 22 53 1 53 24 25 3 54 25 54 1 55 26 55 1 56 26 56 1 57 26 57 1 58 27 29 2 59 27 28 1 60 28 58 1