@MOLECULE 6-{[(2s,5r,6r)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-{(1s)-1-cyclopropyl-2-[(2-methyl-2-propanyl)sulfonyl]ethyl}-2-methyl-3-oxo-2-morpholinyl]methyl}nicotinic acid 80 84 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4792 3.4441 0.0936 C.ar 1 UNL1111111111 -0.1785 2 C 0.5034 4.4556 -0.8552 C.ar 1 UNL1111111111 0.0308 3 CL 1.3294 5.9050 -0.4732 Cl 1 UNL1111111111 -0.0881 4 C -0.1028 4.3367 -2.0993 C.ar 1 UNL1111111111 -0.1695 5 C -0.7546 3.1425 -2.4050 C.ar 1 UNL1111111111 -0.1224 6 C -0.7754 2.0974 -1.4826 C.ar 1 UNL1111111111 -0.1391 7 C -0.1611 2.2490 -0.2393 C.ar 1 UNL1111111111 -0.0120 8 C -0.1202 1.1056 0.7319 C.3 1 UNL1111111111 0.0746 9 O -1.3760 0.4594 0.6403 O.3 1 UNL1111111111 -0.3997 10 C -1.5461 -0.5976 1.5685 C.3 1 UNL1111111111 0.2326 11 C -2.5853 -1.5160 0.8998 C.3 1 UNL1111111111 -0.3437 12 C -3.8413 -0.7777 0.5693 C.ar 1 UNL1111111111 0.2724 13 C -3.8955 0.1226 -0.5112 C.ar 1 UNL1111111111 -0.2664 14 C -5.0878 0.7781 -0.7787 C.ar 1 UNL1111111111 -0.0082 15 C -6.2034 0.5096 0.0244 C.ar 1 UNL1111111111 -0.2698 16 C -7.4657 1.1854 -0.2648 C.2 1 UNL1111111111 0.6572 17 O -7.7008 1.9901 -1.1306 O.2 1 UNL1111111111 -0.5032 18 O -8.4492 0.7971 0.5941 O.3 1 UNL1111111111 -0.5649 19 C -6.0753 -0.4050 1.0822 C.ar 1 UNL1111111111 0.1392 20 N -4.9177 -1.0327 1.3476 N.ar 1 UNL1111111111 -0.4252 21 C -1.9973 -0.0385 2.9093 C.3 1 UNL1111111111 -0.4884 22 C -0.2804 -1.4538 1.7752 C.2 1 UNL1111111111 0.5452 23 O -0.3369 -2.4467 2.4759 O.2 1 UNL1111111111 -0.5554 24 N 0.9084 -1.0807 1.1784 N.am 1 UNL1111111111 -0.5218 25 C 2.0148 -2.0517 1.0809 C.3 1 UNL1111111111 0.1503 26 C 2.5611 -2.3605 2.4688 C.3 1 UNL1111111111 -0.1796 27 C 3.9896 -2.8447 2.5915 C.3 1 UNL1111111111 -0.3317 28 C 3.6203 -1.4605 3.0654 C.3 1 UNL1111111111 -0.3170 29 C 1.5533 -3.3737 0.4207 C.3 1 UNL1111111111 -0.6455 30 S 0.9414 -3.1311 -1.2469 S.O2 1 UNL1111111111 2.1673 31 O -0.4890 -2.8869 -1.1728 O.2 1 UNL1111111111 -0.9217 32 O 1.7867 -2.1205 -1.8670 O.2 1 UNL1111111111 -0.9397 33 C 1.1832 -4.7078 -2.1385 C.3 1 UNL1111111111 -0.1675 34 C 2.6740 -5.0300 -2.2370 C.3 1 UNL1111111111 -0.4615 35 C 0.4444 -5.8262 -1.4033 C.3 1 UNL1111111111 -0.4640 36 C 0.5995 -4.5414 -3.5433 C.3 1 UNL1111111111 -0.4561 37 C 0.9505 0.0756 0.2649 C.3 1 UNL1111111111 0.0358 38 C 2.3083 0.7281 0.2339 C.ar 1 UNL1111111111 -0.0711 39 C 2.8119 1.3979 1.3501 C.ar 1 UNL1111111111 -0.1297 40 C 4.0334 2.0634 1.2723 C.ar 1 UNL1111111111 -0.1832 41 C 4.7246 2.0285 0.0686 C.ar 1 UNL1111111111 0.0409 42 CL 6.2170 2.8605 -0.0405 Cl 1 UNL1111111111 -0.0893 43 C 4.2620 1.3446 -1.0479 C.ar 1 UNL1111111111 -0.1844 44 C 3.0403 0.6832 -0.9560 C.ar 1 UNL1111111111 -0.1077 45 H 0.9592 3.5697 1.0638 H 1 UNL1111111111 0.1745 46 H -0.0716 5.1508 -2.8220 H 1 UNL1111111111 0.1697 47 H -1.2422 3.0232 -3.3720 H 1 UNL1111111111 0.1581 48 H -1.2632 1.1533 -1.7336 H 1 UNL1111111111 0.1718 49 H 0.0506 1.4404 1.7792 H 1 UNL1111111111 0.1459 50 H -2.1501 -1.9640 -0.0326 H 1 UNL1111111111 0.2201 51 H -2.7889 -2.3830 1.5726 H 1 UNL1111111111 0.1978 52 H -3.0033 0.3001 -1.1099 H 1 UNL1111111111 0.1864 53 H -5.1670 1.4947 -1.6018 H 1 UNL1111111111 0.1763 54 H -9.3158 1.2399 0.4171 H 1 UNL1111111111 0.3589 55 H -6.9203 -0.6480 1.7434 H 1 UNL1111111111 0.1887 56 H -2.8952 0.5849 2.7899 H 1 UNL1111111111 0.1749 57 H -2.2567 -0.8502 3.6061 H 1 UNL1111111111 0.1787 58 H -1.2275 0.5755 3.3876 H 1 UNL1111111111 0.1555 59 H 2.8338 -1.5948 0.4507 H 1 UNL1111111111 0.1678 60 H 1.8002 -2.7814 3.1417 H 1 UNL1111111111 0.1896 61 H 4.2320 -3.6157 3.3170 H 1 UNL1111111111 0.1562 62 H 4.6065 -2.9594 1.7054 H 1 UNL1111111111 0.1551 63 H 3.9705 -0.5914 2.5134 H 1 UNL1111111111 0.1623 64 H 3.5953 -1.2390 4.1285 H 1 UNL1111111111 0.1580 65 H 2.3966 -4.0862 0.4443 H 1 UNL1111111111 0.1776 66 H 0.7619 -3.8375 1.0548 H 1 UNL1111111111 0.2167 67 H 3.1271 -5.2879 -1.2734 H 1 UNL1111111111 0.1437 68 H 2.8415 -5.8946 -2.8945 H 1 UNL1111111111 0.1544 69 H 3.2538 -4.1999 -2.6717 H 1 UNL1111111111 0.1704 70 H -0.6287 -5.6066 -1.2801 H 1 UNL1111111111 0.1712 71 H 0.4991 -6.7661 -1.9705 H 1 UNL1111111111 0.1556 72 H 0.8581 -6.0418 -0.4114 H 1 UNL1111111111 0.1462 73 H 1.1139 -3.7597 -4.1215 H 1 UNL1111111111 0.1613 74 H 0.6899 -5.4695 -4.1218 H 1 UNL1111111111 0.1487 75 H -0.4715 -4.2862 -3.5251 H 1 UNL1111111111 0.1666 76 H 0.6642 -0.2676 -0.7767 H 1 UNL1111111111 0.1904 77 H 2.2539 1.3960 2.2871 H 1 UNL1111111111 0.1643 78 H 4.4262 2.5993 2.1357 H 1 UNL1111111111 0.1753 79 H 4.8313 1.3220 -1.9766 H 1 UNL1111111111 0.1739 80 H 2.6567 0.1168 -1.8154 H 1 UNL1111111111 0.1971 @BOND 1 1 7 ar 2 1 2 ar 3 1 45 1 4 2 4 ar 5 3 2 1 6 4 5 ar 7 4 46 1 8 5 47 1 9 6 5 ar 10 6 48 1 11 7 6 ar 12 8 7 1 13 8 9 1 14 8 49 1 15 10 9 1 16 10 11 1 17 11 12 1 18 11 50 1 19 11 51 1 20 12 20 ar 21 12 13 ar 22 13 14 ar 23 13 52 1 24 14 15 ar 25 14 53 1 26 15 16 1 27 16 18 1 28 17 16 2 29 18 54 1 30 19 15 ar 31 19 55 1 32 20 19 ar 33 21 10 1 34 21 56 1 35 21 57 1 36 21 58 1 37 22 10 1 38 23 22 2 39 24 22 am 40 24 37 1 41 25 29 1 42 25 24 1 43 25 59 1 44 26 25 1 45 26 60 1 46 27 28 1 47 27 26 1 48 27 61 1 49 27 62 1 50 28 26 1 51 28 63 1 52 28 64 1 53 29 30 1 54 29 65 1 55 29 66 1 56 30 33 1 57 30 32 2 58 31 30 2 59 33 35 1 60 33 34 1 61 34 67 1 62 34 68 1 63 34 69 1 64 35 70 1 65 35 71 1 66 35 72 1 67 36 33 1 68 36 73 1 69 36 74 1 70 36 75 1 71 37 8 1 72 37 76 1 73 38 44 ar 74 38 37 1 75 39 38 ar 76 39 77 1 77 40 41 ar 78 40 39 ar 79 40 78 1 80 41 43 ar 81 42 41 1 82 43 44 ar 83 43 79 1 84 44 80 1