@MOLECULE 2-(5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)-1h-pyrazol-4-ylazo)-4-sulfobenzoic acid 49 51 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5283 0.9710 -0.6720 C.ar 1 UNL111111111 -0.0891 2 C 5.8421 -0.1925 0.0250 C.ar 1 UNL111111111 -0.3778 3 C 4.8508 -0.8937 0.7095 C.ar 1 UNL111111111 -0.0579 4 C 3.5450 -0.4170 0.7120 C.ar 1 UNL111111111 -0.1918 5 C 3.2335 0.7619 0.0193 C.ar 1 UNL111111111 0.1874 6 C 4.2210 1.4661 -0.6941 C.ar 1 UNL111111111 0.0158 7 S 7.4868 -0.7727 0.0387 S.O2 1 UNL111111111 2.4047 8 O 8.2495 -0.1969 -1.0402 O.2 1 UNL111111111 -0.9145 9 O 7.5227 -2.1859 0.2933 O.2 1 UNL111111111 -0.8819 10 O 8.0259 -0.0021 1.4041 O.3 1 UNL111111111 -0.8390 11 N 1.8821 1.1986 0.0471 N.ar 1 UNL111111111 -0.1965 12 N 1.5591 2.5388 0.2171 N.ar 1 UNL111111111 -0.2819 13 C 0.2214 2.6333 0.2735 C.ar 1 UNL111111111 0.2138 14 C -0.3777 1.3179 0.1433 C.ar 1 UNL111111111 -0.2615 15 C 0.7348 0.4295 0.0155 C.ar 1 UNL111111111 0.4217 16 C 3.9197 2.6995 -1.4648 C.3 1 UNL111111111 -0.4488 17 O 0.8319 -0.8706 -0.1237 O.3 1 UNL111111111 -0.4428 18 N -1.9868 -0.1928 0.0141 N.2 1 UNL111111111 -0.3370 19 N -1.7172 1.0390 0.1508 N.2 1 UNL111111111 -0.0223 20 C -0.4863 3.9125 0.4429 C.3 1 UNL111111111 -0.4290 21 O -2.7644 -4.1842 -0.3455 O.3 1 UNL111111111 -0.5526 22 C -2.3639 -2.8903 -0.2364 C.2 1 UNL111111111 0.6832 23 C -3.5265 -1.9932 -0.1206 C.ar 1 UNL111111111 -0.1309 24 C -3.3401 -0.6022 0.0080 C.ar 1 UNL111111111 0.1818 25 O -1.1776 -2.6585 -0.2485 O.2 1 UNL111111111 -0.5310 26 C -4.8213 -2.5155 -0.1368 C.ar 1 UNL111111111 -0.0836 27 C -5.9218 -1.6681 -0.0329 C.ar 1 UNL111111111 -0.1142 28 C -5.7308 -0.2915 0.0858 C.ar 1 UNL111111111 -0.3134 29 C -4.4530 0.2484 0.1128 C.ar 1 UNL111111111 -0.1310 30 S -7.1269 0.7658 0.1969 S.O2 1 UNL111111111 2.3949 31 O -6.7627 2.0555 0.7193 O.2 1 UNL111111111 -0.8988 32 O -8.2477 0.0404 0.7217 O.2 1 UNL111111111 -0.8750 33 O -7.3825 1.0028 -1.4208 O.3 1 UNL111111111 -0.8377 34 H 6.3028 1.5163 -1.2273 H 1 UNL111111111 0.1802 35 H 5.0800 -1.8218 1.2480 H 1 UNL111111111 0.1803 36 H 2.7671 -0.9632 1.2503 H 1 UNL111111111 0.1832 37 H 8.9668 0.1974 1.4579 H 1 UNL111111111 0.3863 38 H 3.0284 2.5818 -2.1014 H 1 UNL111111111 0.1693 39 H 3.6927 3.5430 -0.7864 H 1 UNL111111111 0.1851 40 H 4.7445 3.0160 -2.1158 H 1 UNL111111111 0.1567 41 H -0.0976 -1.3408 -0.1638 H 1 UNL111111111 0.4347 42 H -0.9177 4.2566 -0.5137 H 1 UNL111111111 0.1778 43 H -1.3259 3.8134 1.1535 H 1 UNL111111111 0.1815 44 H 0.1744 4.7140 0.8126 H 1 UNL111111111 0.1761 45 H -2.0091 -4.8235 -0.4309 H 1 UNL111111111 0.3664 46 H -4.9753 -3.5953 -0.2319 H 1 UNL111111111 0.1816 47 H -6.9297 -2.1010 -0.0409 H 1 UNL111111111 0.1834 48 H -4.2791 1.3296 0.2204 H 1 UNL111111111 0.2037 49 H -7.7672 1.8442 -1.6941 H 1 UNL111111111 0.3901 @BOND 1 1 2 ar 2 1 6 ar 3 1 34 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 35 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 11 1 12 6 16 1 13 7 8 2 14 7 9 2 15 7 10 1 16 10 37 1 17 11 12 ar 18 11 15 ar 19 12 13 ar 20 13 14 ar 21 13 20 1 22 14 15 ar 23 14 19 1 24 15 17 1 25 16 38 1 26 16 39 1 27 16 40 1 28 17 41 1 29 18 19 2 30 18 24 1 31 20 42 1 32 20 43 1 33 20 44 1 34 21 22 1 35 21 45 1 36 22 23 1 37 22 25 2 38 23 24 ar 39 23 26 ar 40 24 29 ar 41 26 27 ar 42 26 46 1 43 27 28 ar 44 27 47 1 45 28 29 ar 46 28 30 1 47 29 48 1 48 30 31 2 49 30 32 2 50 30 33 1 51 33 49 1