@MOLECULE (3s,4s,5r)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2h-thiopyran-4-ol 1,1-dioxide 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 BR 6.0660 -2.1637 -0.8498 Br 1 UNL1111111111 -0.0389 2 C 5.3564 -0.7294 0.1607 C.ar 1 UNL1111111111 -0.1433 3 C 6.1615 0.3893 0.4381 C.ar 1 UNL1111111111 0.1923 4 C 5.5501 1.4109 1.2091 C.ar 1 UNL1111111111 0.0527 5 C 4.2387 1.3416 1.6492 C.ar 1 UNL1111111111 -0.1652 6 C 3.4720 0.2163 1.3319 C.ar 1 UNL1111111111 -0.0390 7 C 4.0417 -0.8204 0.5926 C.ar 1 UNL1111111111 -0.1210 8 C 2.0412 0.1246 1.7550 C.3 1 UNL1111111111 -0.2764 9 C 1.1112 0.4451 0.5642 C.3 1 UNL1111111111 -0.1017 10 C -0.3333 0.0494 0.9425 C.3 1 UNL1111111111 0.1102 11 C -1.3113 0.2122 -0.2626 C.3 1 UNL1111111111 0.0050 12 C -1.4611 1.6872 -0.6457 C.3 1 UNL1111111111 -0.6605 13 S 0.1212 2.3976 -1.1276 S.O2 1 UNL1111111111 2.2080 14 C 1.2147 1.9271 0.2068 C.3 1 UNL1111111111 -0.6079 15 O -0.0326 3.8347 -1.0802 O.2 1 UNL1111111111 -0.9043 16 O 0.5374 1.7283 -2.3388 O.2 1 UNL1111111111 -0.8971 17 N -2.5784 -0.4144 0.1630 N.3 1 UNL1111111111 -0.5698 18 C -3.4454 -0.7986 -0.9781 C.3 1 UNL1111111111 -0.1148 19 C -4.7790 -1.2275 -0.4292 C.ar 1 UNL1111111111 -0.0396 20 C -5.8442 -0.3263 -0.4023 C.ar 1 UNL1111111111 -0.1465 21 C -7.0703 -0.7244 0.1260 C.ar 1 UNL1111111111 -0.0994 22 C -7.2329 -2.0144 0.6319 C.ar 1 UNL1111111111 -0.1227 23 C -6.1659 -2.9099 0.6032 C.ar 1 UNL1111111111 -0.1450 24 C -4.9387 -2.5188 0.0735 C.ar 1 UNL1111111111 -0.1249 25 C -8.2308 0.2447 0.1962 C.3 1 UNL1111111111 0.4326 26 F -8.1445 1.1755 -0.7721 F 1 UNL1111111111 -0.2200 27 F -9.3773 -0.3728 -0.1482 F 1 UNL1111111111 -0.2190 28 C -8.3706 0.9095 1.5633 C.3 1 UNL1111111111 -0.5061 29 O -0.2510 -1.3158 1.2944 O.3 1 UNL1111111111 -0.5697 30 F 6.2654 2.4821 1.5235 F 1 UNL1111111111 -0.1595 31 N 7.4383 0.5295 -0.0670 N.pl3 1 UNL1111111111 -0.5898 32 H 3.8095 2.1539 2.2372 H 1 UNL1111111111 0.1746 33 H 3.4362 -1.6995 0.3548 H 1 UNL1111111111 0.1771 34 H 1.8171 -0.9009 2.1320 H 1 UNL1111111111 0.1781 35 H 1.8230 0.7908 2.6107 H 1 UNL1111111111 0.1470 36 H 1.4333 -0.1882 -0.3053 H 1 UNL1111111111 0.1712 37 H -0.6964 0.5979 1.8369 H 1 UNL1111111111 0.1197 38 H -0.9074 -0.3823 -1.1304 H 1 UNL1111111111 0.1733 39 H -2.1732 1.7945 -1.4878 H 1 UNL1111111111 0.1887 40 H -1.9077 2.2757 0.1752 H 1 UNL1111111111 0.1782 41 H 1.0306 2.5632 1.0935 H 1 UNL1111111111 0.1799 42 H 2.2656 2.1590 -0.0811 H 1 UNL1111111111 0.2010 43 H -3.0863 0.1629 0.8306 H 1 UNL1111111111 0.2653 44 H -3.5653 0.0181 -1.7262 H 1 UNL1111111111 0.1357 45 H -2.9490 -1.6408 -1.5169 H 1 UNL1111111111 0.1576 46 H -5.7034 0.6790 -0.7986 H 1 UNL1111111111 0.1635 47 H -8.1882 -2.3339 1.0499 H 1 UNL1111111111 0.1642 48 H -6.2922 -3.9182 0.9955 H 1 UNL1111111111 0.1576 49 H -4.1009 -3.2157 0.0582 H 1 UNL1111111111 0.1606 50 H -7.4750 1.4930 1.8162 H 1 UNL1111111111 0.1725 51 H -9.2301 1.5953 1.6101 H 1 UNL1111111111 0.1807 52 H -8.5081 0.1619 2.3567 H 1 UNL1111111111 0.1735 53 H -1.1333 -1.7450 1.1827 H 1 UNL1111111111 0.3481 54 H 7.9201 -0.2606 -0.4435 H 1 UNL1111111111 0.3070 55 H 8.0273 1.2613 0.2732 H 1 UNL1111111111 0.3064 @BOND 1 1 2 1 2 2 3 ar 3 3 31 1 4 3 4 ar 5 4 30 1 6 5 4 ar 7 5 32 1 8 6 5 ar 9 7 2 ar 10 7 6 ar 11 7 33 1 12 8 6 1 13 8 34 1 14 8 35 1 15 9 8 1 16 9 36 1 17 10 9 1 18 10 29 1 19 10 37 1 20 11 10 1 21 11 38 1 22 12 13 1 23 12 11 1 24 12 39 1 25 12 40 1 26 13 16 2 27 13 14 1 28 14 9 1 29 14 41 1 30 14 42 1 31 15 13 2 32 17 11 1 33 17 43 1 34 18 17 1 35 18 19 1 36 18 44 1 37 18 45 1 38 19 20 ar 39 20 21 ar 40 20 46 1 41 21 25 1 42 22 21 ar 43 22 47 1 44 23 22 ar 45 23 48 1 46 24 19 ar 47 24 23 ar 48 24 49 1 49 25 26 1 50 25 28 1 51 25 27 1 52 28 50 1 53 28 51 1 54 28 52 1 55 29 53 1 56 31 54 1 57 31 55 1