@MOLECULE 3-hydroxy-4-[(e)-{2-sulfo-4-[(e)-(4-sulfophenyl)diazenyl]phenyl}diazenyl]-2,7-naphthalenedisulfonic acid 59 62 0 0 0 SMALL GASTEIGER @ATOM 1 O -11.1866 1.2934 -1.5177 O.3 1 UNL111111111 -0.8374 2 O -11.2267 2.4734 0.6830 O.2 1 UNL111111111 -0.8812 3 O 6.8885 5.0124 -1.4703 O.3 1 UNL111111111 -0.8397 4 O 7.9944 4.4134 0.6644 O.2 1 UNL111111111 -0.8982 5 O -0.3115 -4.0340 1.4181 O.2 1 UNL111111111 -0.8392 6 O 0.9496 -3.5043 -0.6726 O.2 1 UNL111111111 -0.9608 7 O 5.8071 -3.6584 1.4042 O.3 1 UNL111111111 -0.8262 8 O 7.6768 -2.8001 -0.0249 O.2 1 UNL111111111 -0.8879 9 O 3.4275 -2.6666 -0.1245 O.3 1 UNL111111111 -0.4610 10 O -11.5731 -0.0001 0.5517 O.2 1 UNL111111111 -0.8995 11 O 5.9264 5.8201 0.6792 O.2 1 UNL111111111 -0.8920 12 O -1.3643 -4.2786 -0.8514 O.3 1 UNL111111111 -0.8359 13 O 5.7558 -4.0553 -1.0305 O.2 1 UNL111111111 -0.8827 14 C -2.1810 0.6584 0.0098 C.ar 1 UNL111111111 -0.0752 15 C -6.9584 1.9347 0.0291 C.ar 1 UNL111111111 -0.1512 16 C -7.2474 -0.4838 0.0023 C.ar 1 UNL111111111 -0.1749 17 C -0.7989 0.5319 0.0175 C.ar 1 UNL111111111 -0.1991 18 C -8.3400 2.0931 0.0633 C.ar 1 UNL111111111 -0.0697 19 C -8.6293 -0.3111 0.0347 C.ar 1 UNL111111111 -0.0667 20 C 4.3092 3.3834 0.0223 C.ar 1 UNL111111111 -0.0126 21 C 3.5303 2.2527 -0.0375 C.ar 1 UNL111111111 -0.2284 22 C -2.4076 -1.7691 0.0638 C.ar 1 UNL111111111 -0.0124 23 C 6.3180 2.0437 0.0013 C.ar 1 UNL111111111 0.0157 24 C 6.1619 -0.4095 -0.0770 C.ar 1 UNL111111111 0.0757 25 N -4.9860 0.6200 -0.0323 N.2 1 UNL111111111 -0.1954 26 N -4.4138 -0.4907 0.0507 N.2 1 UNL111111111 -0.1566 27 N 1.1873 -1.0045 0.0852 N.2 1 UNL111111111 -0.2860 28 N 1.9593 -0.0239 -0.0968 N.2 1 UNL111111111 -0.0858 29 C -6.4134 0.6414 0.0005 C.ar 1 UNL111111111 0.1190 30 C -2.9870 -0.4889 0.0344 C.ar 1 UNL111111111 0.0287 31 C 3.9961 -1.4911 -0.1153 C.ar 1 UNL111111111 0.4693 32 C -0.2173 -0.7417 0.0470 C.ar 1 UNL111111111 0.2057 33 C -9.1716 0.9735 0.0653 C.ar 1 UNL111111111 -0.3642 34 C 5.7189 3.2809 0.0473 C.ar 1 UNL111111111 -0.4382 35 C -1.0244 -1.8937 0.0687 C.ar 1 UNL111111111 -0.4222 36 C 5.4286 -1.5607 -0.1064 C.ar 1 UNL111111111 -0.5448 37 C 3.3346 -0.2434 -0.0922 C.ar 1 UNL111111111 -0.2217 38 C 5.5305 0.8682 -0.0563 C.ar 1 UNL111111111 -0.1825 39 C 4.1203 0.9625 -0.0706 C.ar 1 UNL111111111 0.1718 40 S -10.9060 1.1955 0.1112 S.O2 1 UNL111111111 2.3997 41 S 6.6889 4.7226 0.1483 S.O2 1 UNL111111111 2.4080 42 S -0.2820 -3.4761 0.1032 S.O2 1 UNL111111111 2.4613 43 S 6.2712 -3.1077 -0.0805 S.O2 1 UNL111111111 2.4484 44 H -12.0852 1.1319 -1.8269 H 1 UNL111111111 0.3881 45 H 7.4703 5.7347 -1.7314 H 1 UNL111111111 0.3877 46 H 5.1767 -4.3958 1.4075 H 1 UNL111111111 0.3932 47 H 2.4071 -2.7592 -0.3195 H 1 UNL111111111 0.4478 48 H -1.0001 -4.8198 -1.5692 H 1 UNL111111111 0.3987 49 H -2.6488 1.6480 -0.0147 H 1 UNL111111111 0.1813 50 H -6.2963 2.8021 0.0259 H 1 UNL111111111 0.1756 51 H -6.8139 -1.4848 -0.0200 H 1 UNL111111111 0.1788 52 H -0.1616 1.4187 -0.0027 H 1 UNL111111111 0.1858 53 H -8.7583 3.1078 0.0957 H 1 UNL111111111 0.1825 54 H -9.2754 -1.1975 0.0439 H 1 UNL111111111 0.1803 55 H 3.8297 4.3712 0.0614 H 1 UNL111111111 0.1786 56 H 2.4425 2.3358 -0.0566 H 1 UNL111111111 0.1777 57 H -3.0726 -2.6479 0.0743 H 1 UNL111111111 0.1969 58 H 7.4126 1.9356 0.0190 H 1 UNL111111111 0.1782 59 H 7.2681 -0.4328 -0.0625 H 1 UNL111111111 0.1949 @BOND 1 1 44 1 2 2 40 2 3 3 45 1 4 4 41 2 5 5 42 2 6 6 42 2 7 7 43 1 8 7 46 1 9 8 43 2 10 9 31 1 11 9 47 1 12 11 41 2 13 12 48 1 14 13 43 2 15 14 49 1 16 15 29 ar 17 15 18 ar 18 15 50 1 19 16 19 ar 20 16 51 1 21 17 14 ar 22 17 52 1 23 18 33 ar 24 18 53 1 25 19 54 1 26 20 55 1 27 21 20 ar 28 21 56 1 29 22 30 ar 30 22 57 1 31 23 34 ar 32 23 58 1 33 24 38 ar 34 24 59 1 35 25 29 1 36 26 25 2 37 27 32 1 38 28 27 2 39 29 16 ar 40 30 14 ar 41 30 26 1 42 31 37 ar 43 32 17 ar 44 33 19 ar 45 33 40 1 46 34 20 ar 47 34 41 1 48 35 22 ar 49 35 32 ar 50 36 24 ar 51 36 31 ar 52 37 28 1 53 37 39 ar 54 38 23 ar 55 38 39 ar 56 39 21 ar 57 40 1 1 58 40 10 2 59 41 3 1 60 42 12 1 61 42 35 1 62 43 36 1