@MOLECULE (4r)-1-[(3-cyanophenyl)sulfonyl]-4-(3,3-difluoro-1-piperidinyl)-l-prolyl-4-[(3,5-dichloroisonicotinoyl)amino]-l-phenylalanine 79 83 0 0 0 SMALL GASTEIGER @ATOM 1 CL -5.8809 2.5034 2.1416 Cl 1 UNL111111111 0.0028 2 CL -4.2312 -1.5658 -0.8719 Cl 1 UNL111111111 -0.0066 3 S 2.5523 0.3955 1.8723 S.O2 1 UNL111111111 2.3820 4 F -0.1474 -5.5981 -0.4292 F 1 UNL111111111 -0.2211 5 F -2.1844 -5.2247 -0.6182 F 1 UNL111111111 -0.2384 6 O 1.5332 0.3858 2.8834 O.2 1 UNL111111111 -0.8568 7 O 3.3446 1.5746 1.5703 O.2 1 UNL111111111 -0.9418 8 O 1.4300 1.4835 -2.5580 O.2 1 UNL111111111 -0.5542 9 O 4.7554 4.1742 -1.3221 O.3 1 UNL111111111 -0.5277 10 OXT 3.6749 5.7938 -2.3993 O.2 1 UNL111111111 -0.5122 11 O -2.9545 0.3720 1.5031 O.2 1 UNL111111111 -0.4400 12 N 0.4997 -2.9077 -1.4835 N.3 1 UNL111111111 -0.4289 13 N 1.8028 -0.0129 0.3646 N.3 1 UNL111111111 -0.7897 14 N 2.7097 2.5916 -1.0441 N.am 1 UNL111111111 -0.5762 15 N 8.1849 -1.7809 0.6945 N.1 1 UNL111111111 -0.2175 16 N -3.4592 1.9317 -0.1140 N.am 1 UNL111111111 -0.5490 17 N -7.7705 -0.5781 0.5636 N.ar 1 UNL111111111 -0.3121 18 C 0.7360 -1.4588 -1.2457 C.3 1 UNL111111111 0.0328 19 C 2.1408 -1.0634 -1.7697 C.3 1 UNL111111111 -0.3082 20 C 2.5559 0.1269 -0.8895 C.3 1 UNL111111111 0.0322 21 C 0.8217 -1.1162 0.2724 C.3 1 UNL111111111 -0.0694 22 C -0.7764 -3.3434 -0.8657 C.3 1 UNL111111111 -0.1900 23 C 0.4819 -3.1805 -2.9471 C.3 1 UNL111111111 -0.1227 24 C -1.0017 -4.8532 -1.1487 C.3 1 UNL111111111 0.4192 25 C 0.3709 -4.6917 -3.2046 C.3 1 UNL111111111 -0.2673 26 C -0.9376 -5.2334 -2.6322 C.3 1 UNL111111111 -0.3397 27 C 2.1366 1.4547 -1.5705 C.2 1 UNL111111111 0.5726 28 C 3.6905 -0.9148 2.1786 C.ar 1 UNL111111111 -0.4123 29 CA 2.3857 3.8910 -1.6105 C.3 1 UNL111111111 0.0301 30 C 4.9843 -0.8143 1.6754 C.ar 1 UNL111111111 -0.0416 31 C 3.2768 -2.0684 2.8408 C.ar 1 UNL111111111 -0.0390 32 C 1.4689 4.7254 -0.6787 C.3 1 UNL111111111 -0.3117 33 C 3.6380 4.7268 -1.8432 C.2 1 UNL111111111 0.5959 34 C 5.8312 -1.9252 1.7364 C.ar 1 UNL111111111 -0.0660 35 C 4.1281 -3.1710 2.9130 C.ar 1 UNL111111111 -0.1766 36 C 5.3926 -3.1135 2.3342 C.ar 1 UNL111111111 -0.0651 37 C 0.1706 4.0078 -0.4974 C.ar 1 UNL111111111 -0.0327 38 C -0.8167 4.0946 -1.4822 C.ar 1 UNL111111111 -0.1136 39 C -0.0414 3.2156 0.6311 C.ar 1 UNL111111111 -0.1113 40 C 7.1309 -1.8458 1.1675 C.1 1 UNL111111111 0.0974 41 C -2.0069 3.3947 -1.3469 C.ar 1 UNL111111111 -0.2343 42 C -1.2247 2.4982 0.7788 C.ar 1 UNL111111111 -0.1971 43 C -2.2080 2.5926 -0.2101 C.ar 1 UNL111111111 0.1981 44 C -3.7395 0.8860 0.7455 C.2 1 UNL111111111 0.5807 45 C -5.1622 0.4160 0.6455 C.ar 1 UNL111111111 -0.1258 46 C -6.1980 1.0755 1.2952 C.ar 1 UNL111111111 -0.0621 47 C -5.4647 -0.7440 -0.0558 C.ar 1 UNL111111111 -0.0487 48 C -7.4968 0.5497 1.2419 C.ar 1 UNL111111111 0.0296 49 C -6.7802 -1.2239 -0.0784 C.ar 1 UNL111111111 0.0259 50 H -0.0450 -0.8155 -1.7269 H 1 UNL111111111 0.1444 51 H 2.1208 -0.7952 -2.8404 H 1 UNL111111111 0.1699 52 H 2.8488 -1.9020 -1.6510 H 1 UNL111111111 0.1605 53 H 3.6659 0.1403 -0.7390 H 1 UNL111111111 0.1474 54 H -0.1592 -0.7564 0.6625 H 1 UNL111111111 0.1697 55 H 1.1311 -2.0073 0.8614 H 1 UNL111111111 0.1364 56 H -1.6538 -2.7699 -1.2372 H 1 UNL111111111 0.1464 57 H -0.7191 -3.1700 0.2350 H 1 UNL111111111 0.1714 58 H 1.4371 -2.8144 -3.3827 H 1 UNL111111111 0.1460 59 H -0.3415 -2.6426 -3.4656 H 1 UNL111111111 0.1263 60 H 1.2389 -5.2150 -2.7524 H 1 UNL111111111 0.1630 61 H 0.4252 -4.8925 -4.2907 H 1 UNL111111111 0.1445 62 H -1.8077 -4.8112 -3.1744 H 1 UNL111111111 0.1643 63 H -1.0012 -6.3302 -2.7746 H 1 UNL111111111 0.1669 64 H 3.1718 2.5863 -0.1295 H 1 UNL111111111 0.3636 65 HA 1.8690 3.7475 -2.6110 H 1 UNL111111111 0.2046 66 H 5.3494 0.1191 1.2263 H 1 UNL111111111 0.1873 67 H 2.2863 -2.1264 3.3105 H 1 UNL111111111 0.1787 68 H 1.9690 4.9044 0.2953 H 1 UNL111111111 0.1656 69 H 1.3109 5.7349 -1.1162 H 1 UNL111111111 0.1727 70 H 3.7985 -4.0813 3.4163 H 1 UNL111111111 0.1686 71 H 6.0448 -3.9891 2.3476 H 1 UNL111111111 0.1632 72 H -0.6511 4.7040 -2.3695 H 1 UNL111111111 0.1561 73 H 0.7244 3.1451 1.4061 H 1 UNL111111111 0.1675 74 H 5.5674 4.7218 -1.4736 H 1 UNL111111111 0.3508 75 H -2.7645 3.4605 -2.1238 H 1 UNL111111111 0.1564 76 H -1.3647 1.8705 1.6633 H 1 UNL111111111 0.1987 77 H -4.1841 2.2583 -0.7462 H 1 UNL111111111 0.3183 78 H -8.3471 1.0264 1.7503 H 1 UNL111111111 0.1993 79 H -7.0654 -2.1408 -0.6128 H 1 UNL111111111 0.1995 @BOND 1 1 46 1 2 2 47 1 3 3 6 2 4 3 7 2 5 3 13 1 6 3 28 1 7 4 24 1 8 5 24 1 9 8 27 2 10 9 33 1 11 9 74 1 12 10 33 2 13 11 44 2 14 12 18 1 15 12 22 1 16 12 23 1 17 13 20 1 18 13 21 1 19 14 27 am 20 14 29 1 21 14 64 1 22 15 40 3 23 16 43 1 24 16 44 am 25 16 77 1 26 17 48 ar 27 17 49 ar 28 18 19 1 29 18 21 1 30 18 50 1 31 19 20 1 32 19 51 1 33 19 52 1 34 20 27 1 35 20 53 1 36 21 54 1 37 21 55 1 38 22 24 1 39 22 56 1 40 22 57 1 41 23 25 1 42 23 58 1 43 23 59 1 44 24 26 1 45 25 26 1 46 25 60 1 47 25 61 1 48 26 62 1 49 26 63 1 50 28 30 ar 51 28 31 ar 52 29 32 1 53 29 33 1 54 29 65 1 55 30 34 ar 56 30 66 1 57 31 35 ar 58 31 67 1 59 32 37 1 60 32 68 1 61 32 69 1 62 34 36 ar 63 34 40 1 64 35 36 ar 65 35 70 1 66 36 71 1 67 37 38 ar 68 37 39 ar 69 38 41 ar 70 38 72 1 71 39 42 ar 72 39 73 1 73 41 43 ar 74 41 75 1 75 42 43 ar 76 42 76 1 77 44 45 1 78 45 46 ar 79 45 47 ar 80 46 48 ar 81 47 49 ar 82 48 78 1 83 49 79 1