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Showing structure for CHEM023362: Cyclovariegatin
137185900 -OEChem-03252311333D 36 39 0 0 0 0 0 0 0999 V2000 1.8179 -1.7137 -0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6724 2.5583 -0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9879 -2.1628 -0.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 2.8361 0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3577 1.3202 0.1649 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6288 -1.4313 0.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6766 -0.3720 2.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9819 -0.4895 -0.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 0.5115 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8445 0.3080 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 -0.7394 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0240 -1.0755 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4007 0.1933 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5181 -1.0314 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 1.6991 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 1.4341 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 1.1279 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8634 0.0145 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2688 -1.7022 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2505 0.5242 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3868 -0.8656 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 -0.0962 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5186 -0.0442 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9758 -0.2654 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9024 -0.2138 -1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6310 -0.3242 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8847 2.2091 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 -2.7826 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0819 -0.0513 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 0.0400 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4001 -0.2581 -2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 3.3380 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0784 2.2518 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 -2.3992 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0594 -0.3093 2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2591 -0.5072 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 2 32 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 20 1 0 0 0 0 5 33 1 0 0 0 0 6 21 1 0 0 0 0 6 34 1 0 0 0 0 7 24 1 0 0 0 0 7 35 1 0 0 0 0 8 26 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 14 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 15 16 1 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 23 25 2 0 0 0 0 23 30 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 137185900 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.28 11 0.05 12 0.14 13 -0.01 14 0.64 15 0.64 16 0.09 17 -0.15 18 0.03 19 -0.15 2 -0.53 20 0.08 21 0.08 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.45 33 0.45 34 0.45 35 0.45 36 0.45 4 -0.57 5 -0.53 6 -0.53 7 -0.53 8 -0.53 9 -0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 5 1 9 10 11 12 rings 6 10 12 17 19 20 21 rings 6 18 22 23 24 25 26 rings 6 9 11 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 082D4A6C00000001 > <PUBCHEM_MMFF94_ENERGY> 64.4027 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.106 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17967808397390287480 10906281 52 18271541869691123590 11796584 16 16805324409553611147 12011746 2 18408601461322876143 12166972 35 17821450149410937204 12236239 1 17775284980749925143 12516196 113 18342172275897708401 13140716 1 18195249051136070096 13533116 47 17988644069627350386 13685833 64 18334860532827415051 13782708 43 17385730243995463355 13862211 1 18411697677524478342 14170010 4 18410289250379309709 14790565 3 18412269406386128688 14840074 17 18201718465826576637 14849402 71 17845373421707629945 14856354 85 16343983641449024205 15196674 1 18339078190448563732 15927050 60 17694781127150302940 17492 89 18122059798247343106 1813 80 18272384035352621541 19489759 90 16153426134540822039 200 152 18343295955633435229 20028762 73 18131346423288927735 21033648 29 18114726210023758197 21033650 10 16342329954238027888 21236236 1 18339923710606217425 21267235 1 18411141299651728694 21623969 137 18335708243012318307 21641784 216 18115323189066727236 21792934 111 18340473492179217264 23402539 116 18272645723261700069 23522609 53 17987541318856223240 23536379 177 15985389979764618454 23559900 14 18339352093076249760 23569914 152 17042861518544320175 23569943 247 17772205119110099622 23845131 108 17264139354568664536 283562 15 18337952268924531489 3004659 81 18113615673541493470 314194 84 18413105060929407358 3178227 256 18335712662918450347 335352 9 18411135861558370686 34797466 226 16370735828356676230 350125 39 18341612598926164281 3545911 37 18407759249023718046 4093350 32 16415203433971883968 4340502 62 16877659063400125346 4463277 17 18412261722821141197 5104073 3 18267017268153763136 5283173 99 17750223721280545725 542803 24 17275105032917991322 59755656 215 18334297522671280614 7495541 125 17168433756491991669 > <PUBCHEM_SHAPE_MULTIPOLES> 488.11 15.44 1.95 0.99 0.54 0.79 -0.14 -3.41 -1.25 -1.7 0.03 1.89 -0.1 0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 1116.283 > <PUBCHEM_SHAPE_VOLUME> 254.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023362: Cyclovariegatin
