@MOLECULE [2-({4-[(5z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]-1-piperazinyl}methyl)phenyl]boronic acid 51 54 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3658 1.0213 -1.0218 C.ar 1 UNL111111111 0.0001 2 C 4.7667 -0.3416 -1.2623 C.3 1 UNL111111111 -0.1312 3 N 3.7772 -0.6424 -0.1966 N.3 1 UNL111111111 -0.4156 4 C 3.3252 -2.0525 -0.2778 C.3 1 UNL111111111 -0.1479 5 C 2.4241 -2.3386 0.9452 C.3 1 UNL111111111 -0.0904 6 C 2.6179 0.2796 -0.2532 C.3 1 UNL111111111 -0.1525 7 C 1.7213 -0.0031 0.9765 C.3 1 UNL111111111 -0.0934 8 N 1.2717 -1.4076 0.9720 N.pl3 1 UNL111111111 -0.3549 9 C 0.1496 -1.7768 0.2980 C.2 1 UNL111111111 0.3523 10 S -1.3165 -0.6547 0.1917 S.3 1 UNL111111111 0.0525 11 N -0.0653 -2.9765 -0.1908 N.am 1 UNL111111111 -0.6064 12 C -1.3781 -3.1970 -0.6630 C.2 1 UNL111111111 0.5831 13 O -1.7542 -4.2328 -1.1355 O.2 1 UNL111111111 -0.3941 14 C -2.2525 -1.9690 -0.5120 C.2 1 UNL111111111 -0.2573 15 C -3.5343 -1.9542 -0.8737 C.2 1 UNL111111111 -0.0622 16 C -4.4187 -0.7978 -0.7239 C.ar 1 UNL111111111 -0.0146 17 C -4.8008 -0.3730 0.5513 C.ar 1 UNL111111111 -0.1462 18 C -5.6516 0.7197 0.6651 C.ar 1 UNL111111111 -0.0148 19 CL -6.1057 1.2342 2.2215 Cl 1 UNL111111111 -0.0336 20 C -6.1171 1.3781 -0.4653 C.ar 1 UNL111111111 -0.0188 21 CL -7.1605 2.7144 -0.3255 Cl 1 UNL111111111 -0.0353 22 C -5.7408 0.9577 -1.7368 C.ar 1 UNL111111111 -0.1469 23 C -4.8897 -0.1373 -1.8632 C.ar 1 UNL111111111 -0.1332 24 H 4.3292 -0.4128 -2.2830 H 1 UNL111111111 0.1227 25 H 5.5748 -1.1151 -1.2165 H 1 UNL111111111 0.1741 26 H 2.7801 -2.2901 -1.2168 H 1 UNL111111111 0.1385 27 H 4.2177 -2.7140 -0.2406 H 1 UNL111111111 0.1516 28 H 2.0658 -3.3946 0.9259 H 1 UNL111111111 0.1790 29 H 2.9918 -2.1916 1.8917 H 1 UNL111111111 0.1577 30 H 2.9977 1.3255 -0.1972 H 1 UNL111111111 0.1628 31 H 2.0333 0.1944 -1.1922 H 1 UNL111111111 0.1289 32 H 2.3142 0.1519 1.9128 H 1 UNL111111111 0.1740 33 H 0.8755 0.7102 1.0224 H 1 UNL111111111 0.1549 34 H -4.0010 -2.8489 -1.3187 H 1 UNL111111111 0.1942 35 H -4.4379 -0.8958 1.4400 H 1 UNL111111111 0.1884 36 H -6.1064 1.4747 -2.6262 H 1 UNL111111111 0.1780 37 H -4.5849 -0.4776 -2.8543 H 1 UNL111111111 0.1717 38 C 5.1118 2.0416 -1.9429 C.ar 1 UNL111111111 -0.1894 39 C 5.6363 3.3156 -1.7389 C.ar 1 UNL111111111 -0.1414 40 C 6.4089 3.5812 -0.6102 C.ar 1 UNL111111111 -0.1661 41 C 6.6644 2.5668 0.3116 C.ar 1 UNL111111111 -0.1322 42 C 6.1534 1.2882 0.0983 C.ar 1 UNL111111111 -0.0265 43 B 6.4737 0.1833 1.1533 B 1 UNL111111111 0.4961 44 O 6.3494 0.5285 2.4966 O.3 1 UNL111111111 -0.5519 45 O 6.9528 -1.0507 0.7192 O.3 1 UNL111111111 -0.5542 46 H 4.5043 1.8445 -2.8228 H 1 UNL111111111 0.1486 47 H 5.4398 4.1045 -2.4613 H 1 UNL111111111 0.1454 48 H 6.8112 4.5778 -0.4471 H 1 UNL111111111 0.1469 49 H 7.2596 2.7844 1.1991 H 1 UNL111111111 0.1563 50 H 6.5200 -0.1292 3.1643 H 1 UNL111111111 0.3264 51 H 7.1486 -1.7246 1.3640 H 1 UNL111111111 0.3268 @BOND 1 1 2 1 2 1 38 ar 3 2 3 1 4 2 24 1 5 2 25 1 6 3 4 1 7 3 6 1 8 4 5 1 9 4 26 1 10 4 27 1 11 5 8 1 12 5 28 1 13 5 29 1 14 6 7 1 15 6 30 1 16 6 31 1 17 7 8 1 18 7 32 1 19 7 33 1 20 8 9 1 21 9 10 1 22 9 11 2 23 10 14 1 24 11 12 1 25 12 13 2 26 12 14 1 27 14 15 2 28 15 16 1 29 15 34 1 30 16 17 ar 31 16 23 ar 32 17 18 ar 33 17 35 1 34 18 20 ar 35 18 19 1 36 20 22 ar 37 20 21 1 38 22 23 ar 39 22 36 1 40 23 37 1 41 38 39 ar 42 38 46 1 43 39 40 ar 44 39 47 1 45 40 41 ar 46 40 48 1 47 41 42 ar 48 41 49 1 49 42 1 ar 50 42 43 1 51 43 44 1 52 43 45 1 53 44 50 1 54 45 51 1