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Showing structure for CHEM045113: 7-[(E)-(4-aminophenyl)diazenyl]naphthalene-1,3,5-trisulfonic acid
11306321 -OEChem-10101916103D 44 46 0 0 0 0 0 0 0999 V2000 1.3261 -3.3762 -0.1291 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 3.4615 -0.0721 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6038 -0.1382 0.3987 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 -3.5681 -1.6794 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 3.6721 -1.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2126 -0.0868 -1.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4472 -4.2718 0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 -3.4228 0.7177 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 4.3559 -0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 3.4955 1.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8533 1.1633 1.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 -1.3548 1.0365 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 0.2584 -0.5589 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 0.2081 0.5604 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5703 -0.3627 -0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 0.6885 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 -0.6033 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 -1.7305 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 1.8157 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 0.8150 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -0.3158 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3149 -1.5861 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 -0.7298 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 1.6714 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0963 0.4011 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4281 0.0651 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9871 -1.2070 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2333 1.1962 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1771 -0.2187 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3649 -1.3492 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6112 1.0540 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5655 1.7749 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 -2.4531 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 -1.6838 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 2.5301 -0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5677 -3.4775 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 3.5910 -2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 0.6665 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3616 -2.0929 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8007 2.1914 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7938 -2.3465 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2333 1.9428 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1595 0.4565 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9809 -1.2854 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 18 1 0 0 0 0 2 5 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 2 19 1 0 0 0 0 3 6 1 0 0 0 0 3 11 2 0 0 0 0 3 12 2 0 0 0 0 3 21 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 29 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 22 2 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 22 33 1 0 0 0 0 23 25 2 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 24 35 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 39 1 0 0 0 0 28 31 2 0 0 0 0 28 40 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 41 1 0 0 0 0 31 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11306321 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 1.49 10 -0.65 11 -0.65 12 -0.65 13 -0.18 14 -0.18 15 -0.9 18 -0.01 19 -0.01 2 1.49 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 0.18 27 -0.15 28 -0.15 29 0.1 3 1.49 30 -0.15 31 -0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.5 37 0.5 38 0.5 39 0.15 4 -0.68 40 0.15 41 0.15 42 0.15 43 0.4 44 0.4 5 -0.68 6 -0.68 7 -0.65 8 -0.65 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 15 cation 1 15 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 4 7 8 anion 4 2 5 9 10 anion 4 3 6 11 12 anion 6 16 17 18 20 21 22 rings 6 16 17 19 23 24 25 rings 6 26 27 28 29 30 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00AC855100000001 > <PUBCHEM_MMFF94_ENERGY> 81.8685 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.475 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18337101281706767266 10050765 1 18050286960123661432 10162869 55 18341884230776069607 10411042 1 18122063096207369310 10906281 52 18189636993490237888 1100329 8 18339079418777360426 11421498 54 17346322540064388099 11719270 70 18410009931407811298 11963148 33 18334570239635214219 12035758 1 18338499942132838552 12107183 9 17909276780796614617 12166972 35 18201720678268146689 12516196 113 18410855443222846089 13140716 1 18267864063293834016 13402501 40 18260831492644619819 13533116 47 18410858759797181843 1361 2 18410575089048146114 13617811 41 18335433335831349068 13692114 37 18267577095439853443 14170010 4 18411698811327545664 14790565 3 18411145744769430276 14849402 71 18339082717038840313 14955137 171 18411421721944525524 15250474 111 18201430442111994655 15328829 1 17631997733604083629 15439362 3 18194682803033770572 15849732 13 18131914870741854708 15927050 60 17908143536015855388 16728300 4 17534313693187982346 17492 89 17976253535481227874 18681886 176 18342172310499916899 20028762 73 18272933851137997303 20739085 24 18261111932513425157 20771845 171 17895206476235098966 21033648 29 17844791767783102970 21197605 99 18194407912568901043 21267235 1 18411137992558377310 21521721 280 18343299305823782632 22224240 67 18341607135632415586 22311459 1 18409731759244587726 22956985 138 17755290177021475242 23558518 356 17909257328114348694 23559900 14 18410852183933350137 24771293 8 18057306479138267440 3178227 256 18409452513466732235 335352 9 18410014364240802780 350125 39 18408603699117414677 4073 2 18041848428004282899 469060 322 18266470815054181280 5486654 2 18409454682763086502 57527306 92 15554154939930440794 59755656 215 18409169887544625367 6004065 56 18410292532076838761 67856867 119 18341894138965278561 70251023 43 17912656709188911534 > <PUBCHEM_SHAPE_MULTIPOLES> 581.75 16.63 4.57 0.89 28.32 0.47 0.14 -2.1 -2.45 -4.73 0.56 -0.7 -0.01 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 1238.701 > <PUBCHEM_SHAPE_VOLUME> 324.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045113: 7-[(E)-(4-aminophenyl)diazenyl]naphthalene-1,3,5-trisulfonic acid
