@MOLECULE 2-{4-[(2r)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(1-propyn-1-yl)-1-piperazinyl]phenyl}-1,1,1,3,3,3-hexafluoro-2-propanol 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.1116 1.2278 0.5043 S.O2 1 UNL1111111111 2.3809 2 F 4.7972 -2.8083 -0.6829 F 1 UNL1111111111 -0.1743 3 F 5.1298 -2.1427 1.3017 F 1 UNL1111111111 -0.1860 4 F 6.7140 -2.1221 -0.1044 F 1 UNL1111111111 -0.1741 5 F 6.1471 0.3804 1.6028 F 1 UNL1111111111 -0.1873 6 F 5.4549 1.8531 0.2432 F 1 UNL1111111111 -0.1916 7 F 7.1404 0.6793 -0.2359 F 1 UNL1111111111 -0.1695 8 O -5.5034 2.1262 -0.5555 O.2 1 UNL1111111111 -0.8913 9 O -5.3702 1.4860 1.9019 O.2 1 UNL1111111111 -0.8974 10 O 5.4159 -0.4113 -1.7429 O.3 1 UNL1111111111 -0.4883 11 N -0.6231 0.2958 0.1124 N.pl3 1 UNL1111111111 -0.4317 12 N -3.3758 1.0411 0.3727 N.3 1 UNL1111111111 -0.7482 13 N -6.3393 -2.5614 0.8894 N.ar 1 UNL1111111111 -0.5042 14 N -7.0610 -4.1844 -0.5952 N.pl3 1 UNL1111111111 -0.5929 15 C -1.2902 1.0092 -1.0119 C.3 1 UNL1111111111 0.1103 16 C -2.8327 0.7457 -0.9551 C.3 1 UNL1111111111 -0.0744 17 C -1.1891 0.6837 1.4219 C.3 1 UNL1111111111 -0.1059 18 C -2.6905 0.3001 1.4378 C.3 1 UNL1111111111 -0.0731 19 C 0.7767 0.1940 0.0156 C.ar 1 UNL1111111111 0.2541 20 C 1.3357 -0.3050 -1.1826 C.ar 1 UNL1111111111 -0.2645 21 C 1.6368 0.4642 1.0963 C.ar 1 UNL1111111111 -0.2858 22 C -1.0026 2.4215 -1.0080 C.1 1 UNL1111111111 -0.2047 23 C -5.7421 -0.3565 0.1261 C.ar 1 UNL1111111111 -0.6146 24 C 3.5538 -0.2054 -0.2166 C.ar 1 UNL1111111111 -0.2067 25 C 5.0171 -0.4322 -0.4009 C.3 1 UNL1111111111 0.1805 26 C 2.7002 -0.5053 -1.2866 C.ar 1 UNL1111111111 -0.0412 27 C 3.0054 0.2569 0.9793 C.ar 1 UNL1111111111 -0.0251 28 C 5.4170 -1.8784 0.0318 C.3 1 UNL1111111111 0.5106 29 C 5.9333 0.6148 0.3127 C.3 1 UNL1111111111 0.4794 30 C -6.0994 -0.6898 -1.1848 C.ar 1 UNL1111111111 0.0703 31 C -5.9083 -1.3197 1.1336 C.ar 1 UNL1111111111 0.2026 32 C -0.7501 3.6063 -0.9941 C.1 1 UNL1111111111 -0.0098 33 C -6.5546 -1.9639 -1.4743 C.ar 1 UNL1111111111 -0.3995 34 C -6.6525 -2.8937 -0.4053 C.ar 1 UNL1111111111 0.4451 35 C -0.4576 5.0032 -0.9820 C.3 1 UNL1111111111 -0.4098 36 H -0.9198 0.5521 -1.9784 H 1 UNL1111111111 0.1527 37 H -3.3157 1.4156 -1.7097 H 1 UNL1111111111 0.1678 38 H -3.0097 -0.3130 -1.2563 H 1 UNL1111111111 0.1235 39 H -1.0773 1.7749 1.6142 H 1 UNL1111111111 0.1498 40 H -0.6706 0.1283 2.2327 H 1 UNL1111111111 0.1428 41 H -2.7892 -0.8036 1.3208 H 1 UNL1111111111 0.1273 42 H -3.1176 0.5851 2.4303 H 1 UNL1111111111 0.1650 43 H 0.6887 -0.5610 -2.0184 H 1 UNL1111111111 0.1626 44 H 1.2463 0.8558 2.0319 H 1 UNL1111111111 0.1648 45 H 3.1074 -0.9203 -2.2136 H 1 UNL1111111111 0.1635 46 H 3.6319 0.4655 1.8488 H 1 UNL1111111111 0.1639 47 H -6.0287 0.0540 -1.9907 H 1 UNL1111111111 0.1734 48 H -5.6955 -1.1048 2.1979 H 1 UNL1111111111 0.1897 49 H 4.9957 0.3445 -2.2279 H 1 UNL1111111111 0.3412 50 H -6.8364 -2.2482 -2.4792 H 1 UNL1111111111 0.1714 51 H 0.4121 5.2375 -0.3394 H 1 UNL1111111111 0.1737 52 H -1.3114 5.5962 -0.5991 H 1 UNL1111111111 0.1774 53 H -0.2255 5.3877 -1.9930 H 1 UNL1111111111 0.1725 54 H -7.3409 -4.5160 -1.4909 H 1 UNL1111111111 0.3113 55 H -7.1333 -4.8111 0.1846 H 1 UNL1111111111 0.3238 @BOND 1 1 8 2 2 1 9 2 3 1 12 1 4 1 23 1 5 2 28 1 6 3 28 1 7 4 28 1 8 5 29 1 9 6 29 1 10 7 29 1 11 10 25 1 12 10 49 1 13 11 15 1 14 11 17 1 15 11 19 1 16 12 16 1 17 12 18 1 18 13 31 ar 19 13 34 ar 20 14 34 1 21 14 54 1 22 14 55 1 23 15 16 1 24 15 22 1 25 15 36 1 26 16 37 1 27 16 38 1 28 17 18 1 29 17 39 1 30 17 40 1 31 18 41 1 32 18 42 1 33 19 20 ar 34 19 21 ar 35 20 26 ar 36 20 43 1 37 21 27 ar 38 21 44 1 39 22 32 3 40 23 30 ar 41 23 31 ar 42 24 25 1 43 24 26 ar 44 24 27 ar 45 25 28 1 46 25 29 1 47 26 45 1 48 27 46 1 49 30 33 ar 50 30 47 1 51 31 48 1 52 32 35 1 53 33 34 ar 54 33 50 1 55 35 51 1 56 35 52 1 57 35 53 1