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Showing structure for CHEM064675: 2H-Naphtho[1,2-d]triazole-5-sulfonic acid, 2-[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]-
6436072 -OEChem-09222616223D 58 62 0 0 0 0 0 0 0999 V2000 8.2660 2.1192 -0.0081 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 -2.7969 0.2700 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4015 2.6764 -0.2604 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8048 2.0474 -1.5443 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2325 1.4695 0.8533 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8248 3.4778 0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -2.8220 -1.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5595 -3.7936 0.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -2.8332 1.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6330 2.7935 1.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3806 2.6910 -1.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4916 3.6365 -0.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0884 -1.4809 -0.0516 O 0 5 0 0 0 0 0 0 0 0 0 0 -10.2246 0.7132 0.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 0.1561 0.2281 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2758 -0.9564 0.0805 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 1.3358 0.2858 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5562 -0.3453 -0.0563 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7745 -1.1639 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 -0.4787 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9276 -0.3257 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4650 0.9831 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8276 1.0925 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6139 1.7927 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 0.0863 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8840 -2.5626 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1760 -0.9487 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 -1.2189 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 -0.0514 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 -1.1498 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4282 1.2543 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 1.1851 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1422 -3.1411 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2822 -2.3384 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0581 -0.0769 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3810 -0.0776 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 -0.0321 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1333 1.0838 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9852 -1.3263 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5222 0.9952 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1425 -0.2542 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3741 -1.4150 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5288 2.8666 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 -3.1966 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1154 -0.4179 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1095 -2.0617 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 2.2373 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 2.1068 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2364 -4.2182 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2606 -2.7952 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4501 -0.1285 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5239 0.0171 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3996 -2.2396 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1218 1.8979 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1849 2.3946 -2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8223 -2.4053 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 -2.7158 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7394 2.3846 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 23 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 28 1 0 0 0 0 3 10 1 0 0 0 0 3 11 2 0 0 0 0 3 12 2 0 0 0 0 3 38 1 0 0 0 0 4 55 1 0 0 0 0 7 57 1 0 0 0 0 10 58 1 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 20 2 0 0 0 0 17 22 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 26 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 27 2 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 24 43 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 33 1 0 0 0 0 26 44 1 0 0 0 0 27 34 1 0 0 0 0 27 45 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 35 1 0 0 0 0 30 46 1 0 0 0 0 31 32 2 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 33 34 2 0 0 0 0 33 49 1 0 0 0 0 34 50 1 0 0 0 0 35 37 2 0 0 0 0 35 51 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 52 1 0 0 0 0 38 40 1 0 0 0 0 39 42 2 0 0 0 0 39 53 1 0 0 0 0 40 41 2 0 0 0 0 40 54 1 0 0 0 0 41 42 1 0 0 0 0 42 56 1 0 0 0 0 M CHG 2 13 -1 18 1 M END > <PUBCHEM_COMPOUND_CID> 6436072 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 9 4 2 6 7 3 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 56 1 1.49 10 -0.68 11 -0.65 12 -0.65 13 -0.52 14 -0.52 15 0.86 16 -0.71 17 -0.71 18 0.91 2 1.49 20 0.29 22 0.29 23 -0.01 24 -0.15 25 -0.02 26 -0.15 27 -0.15 28 -0.01 29 0.03 3 1.49 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.18 36 0.03 37 -0.18 38 -0.01 39 -0.15 4 -0.68 40 -0.15 41 0.13 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 0.15 54 0.15 55 0.5 56 0.15 57 0.5 58 0.5 6 -0.65 7 -0.68 8 -0.65 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 22 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 13 anion 1 14 acceptor 1 16 acceptor 1 17 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 4 5 6 anion 4 2 7 8 9 anion 4 3 10 11 12 anion 5 15 16 17 20 22 rings 6 19 20 21 22 23 24 rings 6 19 21 26 27 33 34 rings 6 25 28 29 30 31 32 rings 6 36 38 39 40 41 42 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 42 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 006234E800000001 > <PUBCHEM_MMFF94_ENERGY> 121.8254 > <PUBCHEM_FEATURE_SELFOVERLAP> 112.12 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 18411415112269400085 10580692 12 18411136944269975960 10669705 176 18336825304287721173 10677351 14 18410020940426738974 10835480 77 18410292536941777856 11007060 377 18260554415471347009 11408170 132 18408892807226787908 12082328 90 18412823565026558205 12089408 11 18272652338176084481 12522641 33 17989490714670719639 12758862 11 18408887373512663171 13383665 225 17968392216885336452 13811026 1 18408887330088177338 13947934 56 18413107265107499442 15064986 266 18408893927205293328 15183329 4 18335419028240361130 15347591 1 18045776798714703531 15510794 2 18187649128075872731 15840311 113 18187367649025507132 15849732 13 18113618997450834407 15890870 6 18411415104307634607 17686467 74 18113057156268900969 18608769 82 18411980287401333091 19315958 150 18409732898196917686 19611394 137 17968391156049214363 20105231 36 18410295827135036395 21792961 116 17988358175255548473 23559900 14 18270113643258339168 23569917 315 18341338803546462991 335352 9 18410578375178175246 4073 2 18187931729120011458 4098825 35 18411416176724976028 45270241 37 18412830205589089604 4874694 18 18412822517629394938 5265222 85 18412823620344375906 67123 10 18411136948311631657 9831232 110 18058173813534902030 > <PUBCHEM_SHAPE_MULTIPOLES> 791.4 34.8 3.81 0.84 6.31 0.15 -0.04 -7.43 -4.65 -2.18 -0.16 -0.08 -0.09 0.67 > <PUBCHEM_SHAPE_SELFOVERLAP> 1726.617 > <PUBCHEM_SHAPE_VOLUME> 430.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM064675: 2H-Naphtho[1,2-d]triazole-5-sulfonic acid, 2-[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]-
