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Showing structure for CHEM013642: Benzenesulfonic acid, 3-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-1-naphthalenyl]diazenyl]-, sodium salt (1:1)
688669 -OEChem-10091910343D 35 37 0 0 0 0 0 0 0999 V2000 0.2218 -0.9905 -0.1146 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 0.9198 0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 2.3580 0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9891 0.1934 -0.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 0.0237 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5901 -1.0808 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 0.2534 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8387 0.2376 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 1.3462 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8032 -0.1275 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 1.3898 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 -2.3461 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3609 -1.3944 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5314 1.3536 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -0.8935 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 -2.5013 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9248 1.3386 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9414 -0.9084 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6298 0.2076 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 1.6157 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6469 -0.9951 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1383 2.3587 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 -3.2132 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4392 -1.5288 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0186 2.2454 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -1.7735 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9749 -3.4855 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4558 2.2090 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4261 -1.8182 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5879 2.5419 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2757 1.8668 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8399 1.0064 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4682 -1.1860 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3832 -1.8543 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7229 -0.8313 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 9 2 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 13 2 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 18 2 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 688669 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 6 5 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.16 10 0.08 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.28 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 4 -0.36 5 0.09 6 0.08 7 0.05 8 0.03 9 0.47 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 1 5 6 7 9 11 rings 6 5 6 10 12 13 16 rings 6 8 14 15 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000A821D00000001 > <PUBCHEM_MMFF94_ENERGY> 84.7033 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.562 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18124316000708487798 10835480 77 18335975398810949757 11471102 20 18412824677259186946 12107183 9 17695355772198938321 12236239 1 17418375792332997099 12403259 415 18041275466323838909 12730499 353 18411142475881755344 12788726 201 17346608430599522145 13073987 5 18342739576943216201 13140716 1 18125991909541463360 13402501 40 18335140895017569707 13533116 47 18272651238421857195 13955234 65 18271519887895548264 14341114 176 18411705374469603211 14617045 38 18411425037464203207 14790565 3 18049447238616021436 15196674 1 18338516344180242741 15537594 2 18060135466209828775 15961568 22 17386010602434061092 17492 89 18197498411414093102 17834072 33 18343580759294163855 17844677 252 18338241461904686357 1813 80 17167584869138299421 200 152 18131911555554369233 20645477 70 18341613672683461798 21033650 10 16299515946241363964 21267235 1 18342462487355065262 21279426 13 18265612074744421501 220451 1 17988926691228239567 221357 26 18410570652816258573 221490 88 18409453608615093683 23522609 53 18127158379636349409 23557571 272 17603579716832862349 23559900 14 18338791208901500690 239999 70 18339927017910468046 2871803 45 18261673679580149402 3004659 81 18260548879744019218 335352 9 18411703210465469414 33824 294 18410571773686788770 34797466 226 18130798883698737092 350125 39 18411702080425353273 3545911 37 18410856581204452761 3886686 26 10224797766702483812 4073 2 18186808002250238907 4214541 1 18338797815220799145 42630746 31 18342457049947197174 4325135 7 18334859441251568470 4340502 62 17168140165823827170 46194498 28 17894914061369868269 465052 167 18202004308806509399 5104073 3 18340765927764462857 5283173 99 18115582622165506229 54040823 5 18273497858106585962 59755656 215 18409452509145339102 77779 3 18409729521830370645 8272917 22 18413673504494023654 9709674 26 18335423495391808491 > <PUBCHEM_SHAPE_MULTIPOLES> 408.69 13.03 2.26 0.71 13.13 0.34 -0.03 1.11 -0.67 -2.52 -0.11 -0.08 -0.09 0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 900.563 > <PUBCHEM_SHAPE_VOLUME> 219.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM013642: Benzenesulfonic acid, 3-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-1-naphthalenyl]diazenyl]-, sodium salt (1:1)
