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Showing structure for CHEM062982: C.I. Acid brown 14, disodium salt
9570209 -OEChem-09212620383D 58 62 0 0 0 0 0 0 0999 V2000 8.7115 1.7815 0.8734 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.8273 1.7053 -0.9045 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4946 2.0881 -0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6180 2.0425 0.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4331 3.0611 1.5012 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4304 0.7388 1.5822 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5493 2.9703 -1.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5399 0.6440 -1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 1.7694 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2513 -2.2924 -0.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 -0.3170 -0.6822 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 -0.3403 0.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 0.4700 -0.4704 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 0.4478 0.4978 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0646 -0.1945 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1800 -0.2404 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7876 -0.6826 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9034 -0.7160 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1739 1.0847 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2900 1.0246 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 0.1191 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 0.0876 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0404 1.8717 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1578 1.8098 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 1.3917 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9024 1.3422 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1948 -1.0002 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3091 -1.0441 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6785 -1.9617 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7935 -1.9810 1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0679 -2.2686 -0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1814 -2.2984 1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8122 -2.7484 -1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9261 -2.7658 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 -0.1922 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3298 -0.2169 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 0.5523 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 -1.6889 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 -1.6961 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 -2.3566 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0936 2.8651 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2117 2.7925 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9299 2.0395 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0484 1.9871 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2095 -0.6832 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3236 -0.7351 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7310 -2.3948 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8425 -2.4044 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9507 -2.8781 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0632 -2.9064 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7151 -3.7351 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8281 -3.7423 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 -1.1152 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3900 -1.1087 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1037 -2.3053 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0512 2.7314 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1792 2.7010 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0696 -3.4420 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 19 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 20 1 0 0 0 0 3 56 1 0 0 0 0 4 57 1 0 0 0 0 9 37 2 0 0 0 0 10 38 2 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 53 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 12 54 1 0 0 0 0 13 35 2 0 0 0 0 14 36 2 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 27 2 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 28 2 0 0 0 0 17 21 1 0 0 0 0 17 29 2 0 0 0 0 18 22 1 0 0 0 0 18 30 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 31 1 0 0 0 0 27 45 1 0 0 0 0 28 32 1 0 0 0 0 28 46 1 0 0 0 0 29 33 1 0 0 0 0 29 47 1 0 0 0 0 30 34 1 0 0 0 0 30 48 1 0 0 0 0 31 33 2 0 0 0 0 31 49 1 0 0 0 0 32 34 2 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 38 40 1 0 0 0 0 39 40 2 0 0 0 0 39 55 1 0 0 0 0 40 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9570209 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 45 13 18 28 22 31 46 47 43 17 24 3 41 44 11 51 4 39 36 12 29 30 2 48 20 38 19 10 40 27 6 15 7 21 16 5 50 37 42 32 49 26 25 14 35 34 9 8 33 23 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 54 1 1.49 10 -0.57 11 -0.46 12 -0.46 13 -0.49 14 -0.49 19 -0.01 2 1.49 20 -0.01 21 0.1 22 0.1 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.45 36 0.44 37 0.57 38 0.56 39 -0.14 4 -0.68 40 -0.14 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.4 54 0.4 55 0.15 56 0.5 57 0.5 58 0.15 6 -0.65 7 -0.65 8 -0.65 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 10 acceptor 1 11 donor 1 12 donor 1 13 acceptor 1 14 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 3 5 6 anion 4 2 4 7 8 anion 6 15 17 19 21 23 25 rings 6 15 17 27 29 31 33 rings 6 16 18 20 22 24 26 rings 6 16 18 28 30 32 34 rings 6 35 36 37 38 39 40 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 40 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 17 > <PUBCHEM_CONFORMER_ID> 009207A100000001 > <PUBCHEM_MMFF94_ENERGY> 143.5313 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.616 > <PUBCHEM_SHAPE_FINGERPRINT> 10580692 12 18339927111882582434 10835480 77 18409166581300314221 11061554 47 18114456782472959485 11315181 36 18060140930347102505 12082328 90 18413109442513389725 12089408 11 16153428363227902456 12522641 33 17632300051461548030 12758862 11 18408605847107283289 13811026 1 18410294713492969834 14400156 413 18201997759804848824 14856354 85 14548735123676933445 14937079 2 18200877382798648136 150020 25 18410576158784919143 15065858 18 18410009939992107275 15289351 153 18271242725498493258 15419008 91 18335409179891628540 15510794 2 18410573985151464131 19315958 150 18272090531063583566 19841028 212 17968937484089602578 21792934 111 18408881820668587764 21792961 116 18272373028000119059 437795 160 18040997392412626571 44280117 145 18340770459873201687 4625314 4 18408324389173050919 58083652 198 16702297962660409697 6201320 215 15141223396843378727 6691757 9 15769777988053592319 99344 41 18259704501736969155 > <PUBCHEM_SHAPE_MULTIPOLES> 764 39.63 3.13 1.17 5.01 0.24 0.01 -13.01 0.05 -0.27 0.01 0.15 -0.01 6.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 1679.369 > <PUBCHEM_SHAPE_VOLUME> 410.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM062982: C.I. Acid brown 14, disodium salt
