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Showing structure for CHEM043821: metamizole
80254 -OEChem-10101915183D 38 39 0 1 0 0 0 0 0999 V2000 -5.0916 0.9418 -0.5640 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 1.0883 1.5195 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5060 0.7366 0.2204 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1332 0.1916 -1.8024 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7406 2.3469 -0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4983 -1.7042 -0.1902 N 0 0 2 0 0 0 0 0 0 0 0 0 1.7588 -0.4326 0.3405 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6967 -0.1018 0.1216 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4769 -0.9736 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1379 -1.9548 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5873 0.0367 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8759 -0.7921 1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9047 0.3324 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 -3.2184 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 -2.7591 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 0.0649 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 1.4576 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 -0.0326 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 2.2104 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8326 0.7202 -1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1664 1.8417 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 -0.2353 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 -1.7737 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 -3.3493 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 -3.2186 -0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0847 -4.0836 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 -3.5145 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 -3.2498 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5183 -2.4007 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7178 -0.6492 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0851 0.6443 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5323 -0.9107 0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 1.7609 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -0.8755 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 3.0801 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4466 0.4386 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0444 2.4281 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8759 -0.1772 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 16 1 0 0 0 0 2 11 2 0 0 0 0 3 38 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 80254 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 17 24 18 6 20 19 5 7 10 12 13 22 23 11 4 16 3 14 8 21 2 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 1.38 10 -0.04 11 0.62 12 0.41 13 0.12 14 0.14 15 0.37 16 0.38 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.68 30 0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 4 -0.65 5 -0.65 6 -0.49 7 -0.16 8 -0.9 9 -0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 4 1 3 4 5 anion 5 6 7 9 10 11 rings 6 13 17 18 19 20 21 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> 0001397E00000001 > <PUBCHEM_MMFF94_ENERGY> 59.5694 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.725 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18340492265343864456 105312 117 18335985362649331551 10693767 8 17631737058563897366 11796584 16 12463297968629757245 12293681 160 18060706099806917474 12403259 118 17677901321165383336 12403259 415 18269282424672043384 12596602 18 14201397196722623493 12633257 1 15574997324763315844 12670546 177 17775850129035687725 12730499 353 18410301302405656715 12769317 202 18412257341833394552 12969540 114 18412542136903844205 13103583 49 7853577963139878133 13740256 8 10159701295814888304 14251751 18 12103845644367445093 14528608 73 18342736325753050325 15238133 3 16733269057979605092 15475509 84 12252175247659911751 15961568 22 17822013094953723589 1601671 61 18113901571754790244 1813 80 11383839281055045890 193927 3 11240005580771989869 20612939 158 18340771429612416947 20715895 44 18411417354074179016 21033648 29 18338797948006336616 21637258 2 13686302335605907108 21859007 373 18335692841935074900 22393880 68 17989198287458351047 23402655 69 18272932721909283491 23557571 272 17677351492542922971 23559900 14 17531257101801238522 25147074 1 17772764783285854098 2838139 119 18334005103521508629 3421961 26 9079106756904892366 3759504 43 18261959664235987546 53917941 68 18199179771083163542 56616090 163 18335426780661903763 8863177 126 11743539047274181357 > <PUBCHEM_SHAPE_MULTIPOLES> 397.6 12.7 2.81 1.22 13.18 1.75 -0.16 -10.71 -4.48 -1.11 -0.27 0.11 -0.24 0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 818.21 > <PUBCHEM_SHAPE_VOLUME> 230.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043821: metamizole
