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Showing structure for CHEM023262: Glabrone
5317652 -OEChem-09042102083D 41 44 0 0 0 0 0 0 0999 V2000 -4.6096 0.1317 -1.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 -0.3508 1.9365 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 -1.8338 -0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 1.9662 -0.1059 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3334 -0.2532 0.2576 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5447 0.1331 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 -0.1118 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2740 0.0063 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9433 0.0104 1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3232 1.4505 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4963 -1.0443 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6314 -0.1049 1.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 -0.2397 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 -0.2351 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4264 0.0019 -1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 -0.3665 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0483 -0.1212 -1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8288 0.8236 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2754 0.5571 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 -1.5724 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7251 -0.7628 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 1.6097 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0893 -1.0376 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5516 1.3323 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 0.0115 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6163 0.0154 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6533 2.3096 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7816 1.5615 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1144 1.5173 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2952 -1.0887 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9576 -0.9755 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9523 -1.9964 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2396 -0.1916 2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 0.0943 -2.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 -0.1215 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 -2.5056 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 2.6447 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 -0.3813 1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4421 -2.0658 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2552 2.1563 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8177 0.5874 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 14 1 0 0 0 0 2 38 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 18 2 0 0 0 0 5 25 1 0 0 0 0 5 41 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5317652 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.36 12 -0.18 13 0.03 14 0.08 15 -0.15 16 -0.01 17 -0.15 18 0.47 19 0.09 2 -0.53 20 -0.07 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.15 3 -0.16 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.15 4 -0.57 40 0.15 41 0.45 5 -0.53 6 0.42 7 0.03 8 0.08 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 3 6 10 11 hydrophobe 6 1 6 7 8 9 12 rings 6 19 21 22 23 24 25 rings 6 3 16 18 19 20 21 rings 6 7 8 13 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 15 > <PUBCHEM_CONFORMER_ID> 0051241400000001 > <PUBCHEM_MMFF94_ENERGY> 83.7706 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.804 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17603862364968672876 10670039 82 15841281358498488929 11089746 13 17346877862403577256 11315181 36 16917348160239198179 11524674 6 18187083974762336035 11796584 16 14908180876617976700 11963148 33 15574713637804680539 12107183 9 17267240015886305123 12166972 35 18059573637206507145 12236239 1 17704071789407819390 12403259 415 17531237361941142052 12516196 113 18410855468755357440 12596602 18 18131070450402101899 12616971 3 18202273706825404382 12788726 201 16630250212445281371 13288520 33 15430037664887240423 13402501 40 17748827423101239392 13533116 47 17458898237603716338 13583140 156 18271812384333314067 13631057 29 17987790960347634759 13782708 43 17676204667144198010 14251764 18 18059853995871086700 14386348 63 17749391459670921454 15183329 4 10303821964559235911 15849732 13 17846779606863525484 19489759 90 16443063898497834153 200 152 18343862212711505473 20511986 3 17632563959900405472 21033648 29 18115008784174629276 21033650 10 16127001592891381512 21267235 1 18411420580105684670 21623969 137 18334579040275507978 21641784 216 18188508882298607812 21792961 116 17822287943507532582 22122407 14 18271821128665826225 22224240 67 18334290994373355106 2297311 6 16515404049617436948 23035841 295 14851605479249777529 23536379 177 18341892983143932417 23557571 272 16878221970076631262 23559900 14 16153716469581410085 23569914 2 17689943052640181361 300161 21 17561078107597915166 335352 9 18412547626911272270 34797466 226 14476964532096156176 4073 2 18113903818101833522 4325135 7 18342174497129173087 4340502 62 18412832395189434479 5104073 3 18268137838117038970 5265222 85 16588605200816657818 5385378 56 16733544897694992529 542803 24 17489590064682989590 59755656 215 16008743589469158282 59755656 520 18272365399484548303 7226269 152 15646771185231008565 7495541 125 16805610295556725452 > <PUBCHEM_SHAPE_MULTIPOLES> 485.14 16.74 1.37 1.3 2.71 0.16 0.04 1.73 1.7 1.05 -0.08 -1.66 -0.05 -0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 1089.191 > <PUBCHEM_SHAPE_VOLUME> 255.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023262: Glabrone
