@MOLECULE n-[(2s)-2-butanyl]-6-[(3r)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}-1-piperazinyl]-3-pyridazinecarboxamide 78 81 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6369 -0.6180 -0.2652 C.ar 1 UNL1111111111 -0.1079 2 C -4.5444 -2.6515 -1.5867 C.ar 1 UNL1111111111 -0.1362 3 C -5.8438 -1.0231 0.2965 C.ar 1 UNL1111111111 -0.1949 4 C -5.7533 -3.0746 -1.0394 C.ar 1 UNL1111111111 -0.1893 5 C -0.1604 4.3294 -1.2619 C.ar 1 UNL1111111111 -0.2190 6 C 0.8607 5.0597 0.8418 C.ar 1 UNL1111111111 -0.2516 7 C -0.7901 3.2878 -0.5836 C.ar 1 UNL1111111111 -0.0099 8 C 0.2251 4.0090 1.4971 C.ar 1 UNL1111111111 -0.0411 9 C 5.3612 -1.7656 1.7947 C.ar 1 UNL1111111111 -0.0318 10 C 4.5531 -0.6465 1.8942 C.ar 1 UNL1111111111 -0.2845 11 C -3.9909 -1.4285 -1.2031 C.ar 1 UNL1111111111 -0.0686 12 C -6.3724 -2.2448 -0.1096 C.ar 1 UNL1111111111 0.1938 13 C 0.6638 5.1822 -0.5320 C.ar 1 UNL1111111111 0.2729 14 C -0.5647 3.1072 0.7814 C.ar 1 UNL1111111111 -0.4457 15 C 5.0771 -2.6970 0.7807 C.ar 1 UNL1111111111 -0.1258 16 C 3.4954 -0.5067 0.9626 C.ar 1 UNL1111111111 0.2808 17 C 5.9316 -3.9190 0.6394 C.2 1 UNL1111111111 0.5939 18 C -0.6380 -0.0496 -0.8286 C.2 1 UNL1111111111 0.5609 19 C 2.1982 1.1644 2.1771 C.3 1 UNL1111111111 -0.1427 20 C 0.9098 0.4171 2.6150 C.3 1 UNL1111111111 -0.1100 21 C 1.6681 0.6882 -0.1529 C.3 1 UNL1111111111 -0.1280 22 C 0.3993 -0.0812 0.3031 C.3 1 UNL1111111111 -0.0457 23 C 8.0335 -4.8313 -2.2171 C.3 1 UNL1111111111 -0.4337 24 C 5.5288 -7.2266 -0.4645 C.3 1 UNL1111111111 -0.4823 25 C -2.6840 -0.9773 -1.7939 C.3 1 UNL1111111111 -0.0728 26 C 6.9732 -5.9205 -2.0794 C.3 1 UNL1111111111 -0.2908 27 C 6.4131 -5.9816 -0.6397 C.3 1 UNL1111111111 0.1218 28 C -8.7065 -2.3956 -0.0428 C.3 1 UNL1111111111 0.6745 29 C 2.5564 6.3504 -1.3167 C.3 1 UNL1111111111 0.6721 30 N 4.0491 -2.5062 -0.0807 N.ar 1 UNL1111111111 -0.0878 31 N 3.2889 -1.4777 -0.0014 N.ar 1 UNL1111111111 -0.2534 32 N 2.7080 0.6431 0.8931 N.pl3 1 UNL1111111111 -0.3712 33 N -0.1290 0.4239 1.5757 N.3 1 UNL1111111111 -0.7471 34 N 5.6056 -4.7830 -0.3701 N.am 1 UNL1111111111 -0.5737 35 N -1.6344 -0.9836 -0.7602 N.am 1 UNL1111111111 -0.5255 36 O 6.8634 -4.1104 1.4000 O.2 1 UNL1111111111 -0.5413 37 O -0.5000 0.6904 -1.7866 O.2 1 UNL1111111111 -0.5695 38 O -1.3868 2.0928 3.0215 O.2 1 UNL1111111111 -0.8909 39 O -2.4167 1.2802 0.8561 O.2 1 UNL1111111111 -0.9056 40 O -7.5034 -2.7231 0.5464 O.3 1 UNL1111111111 -0.3747 41 O 1.1801 6.2520 -1.2448 O.3 1 UNL1111111111 -0.3928 42 F -8.8294 -2.8669 -1.2761 F 1 UNL1111111111 -0.2000 43 F -9.6762 -2.9218 0.6867 F 1 UNL1111111111 -0.1545 44 F -8.9168 -1.0883 -0.1098 F 1 UNL1111111111 -0.1973 45 F 3.1707 5.1785 -1.3764 F 1 UNL1111111111 -0.1859 46 F 2.8578 7.0315 -2.4086 F 1 UNL1111111111 -0.1446 47 F 3.0619 7.0069 -0.2830 F 1 UNL1111111111 -0.1904 48 S -1.2862 1.7460 1.6242 S.O2 1 UNL1111111111 2.3549 49 H -4.1854 0.3373 0.0382 H 1 UNL1111111111 0.2095 50 H -4.0332 -3.2823 -2.3140 H 1 UNL1111111111 0.1613 51 H -6.3535 -0.4096 1.0380 H 1 UNL1111111111 0.1815 52 H -6.1972 -4.0280 -1.3196 H 1 UNL1111111111 0.1786 53 H -0.3026 4.4744 -2.3330 H 1 UNL1111111111 0.1890 54 H 1.4720 5.7685 1.3948 H 1 UNL1111111111 0.1815 55 H -1.4533 2.6136 -1.1500 H 1 UNL1111111111 0.2010 56 H 0.3435 3.9159 2.5846 H 1 UNL1111111111 0.1751 57 H 6.2050 -1.9384 2.4725 H 1 UNL1111111111 0.1991 58 H 4.7417 0.1153 2.6451 H 1 UNL1111111111 0.1804 59 H 2.0103 2.2534 2.0398 H 1 UNL1111111111 0.1601 60 H 2.9701 1.0906 2.9706 H 1 UNL1111111111 0.1529 61 H 1.1547 -0.6476 2.8479 H 1 UNL1111111111 0.1554 62 H 0.5159 0.8449 3.5689 H 1 UNL1111111111 0.1826 63 H 2.0535 0.2591 -1.1104 H 1 UNL1111111111 0.1948 64 H 1.4480 1.7554 -0.3780 H 1 UNL1111111111 0.1691 65 H 0.6934 -1.1634 0.4706 H 1 UNL1111111111 0.1886 66 H 8.4373 -4.7922 -3.2342 H 1 UNL1111111111 0.1400 67 H 7.6232 -3.8398 -1.9866 H 1 UNL1111111111 0.1529 68 H 8.8741 -4.9969 -1.5323 H 1 UNL1111111111 0.1485 69 H 6.1130 -8.1438 -0.5898 H 1 UNL1111111111 0.1503 70 H 5.0867 -7.2542 0.5400 H 1 UNL1111111111 0.1609 71 H 4.7058 -7.2508 -1.1858 H 1 UNL1111111111 0.1492 72 H -2.3516 -1.6365 -2.6309 H 1 UNL1111111111 0.1495 73 H -2.7862 0.0480 -2.2359 H 1 UNL1111111111 0.1756 74 H 6.1546 -5.7498 -2.8032 H 1 UNL1111111111 0.1410 75 H 7.4065 -6.9040 -2.3413 H 1 UNL1111111111 0.1411 76 H 7.2645 -6.0172 0.0957 H 1 UNL1111111111 0.1695 77 H 4.8318 -4.5818 -0.9888 H 1 UNL1111111111 0.3286 78 H -1.8556 -1.4502 0.1102 H 1 UNL1111111111 0.3254 @BOND 1 1 3 ar 2 1 11 ar 3 1 49 1 4 2 4 ar 5 2 11 ar 6 2 50 1 7 3 12 ar 8 3 51 1 9 4 12 ar 10 4 52 1 11 5 7 ar 12 5 13 ar 13 5 53 1 14 6 8 ar 15 6 13 ar 16 6 54 1 17 7 14 ar 18 7 55 1 19 8 14 ar 20 8 56 1 21 9 10 ar 22 9 15 ar 23 9 57 1 24 10 16 ar 25 10 58 1 26 11 25 1 27 12 40 1 28 13 41 1 29 14 48 1 30 15 17 1 31 15 30 ar 32 16 31 ar 33 16 32 1 34 17 34 am 35 17 36 2 36 18 22 1 37 18 35 am 38 18 37 2 39 19 20 1 40 19 32 1 41 19 59 1 42 19 60 1 43 20 33 1 44 20 61 1 45 20 62 1 46 21 22 1 47 21 32 1 48 21 63 1 49 21 64 1 50 22 33 1 51 22 65 1 52 23 26 1 53 23 66 1 54 23 67 1 55 23 68 1 56 24 27 1 57 24 69 1 58 24 70 1 59 24 71 1 60 25 35 1 61 25 72 1 62 25 73 1 63 26 27 1 64 26 74 1 65 26 75 1 66 27 34 1 67 27 76 1 68 28 40 1 69 28 42 1 70 28 43 1 71 28 44 1 72 29 41 1 73 29 45 1 74 29 46 1 75 29 47 1 76 30 31 ar 77 33 48 1 78 34 77 1 79 35 78 1 80 38 48 2 81 39 48 2