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Showing structure for CHEM042768: phenolphthalol
66495 -OEChem-10101914433D 41 43 0 0 0 0 0 0 0999 V2000 -0.3410 -2.6786 2.7792 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5607 3.0498 -0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9648 2.4787 -0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 -0.1395 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 -1.5339 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 0.7035 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 0.5777 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6291 -2.5716 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 -1.6520 -1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 1.5200 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 0.2147 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8386 0.6754 -1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 1.5375 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -3.8213 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -2.4196 1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5931 -2.9016 -2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 -3.9863 -1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 2.3084 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 0.8621 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 1.4640 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6929 2.1849 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4588 2.2805 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 1.8472 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -0.3300 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 -0.8292 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 1.5550 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2843 -0.5527 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 0.0660 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 1.8133 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1094 -4.6762 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 -1.4471 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 -3.1551 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0644 -3.0295 -3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 -4.9591 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1925 2.9404 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4489 0.5893 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 1.4405 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 2.9492 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 -2.5972 3.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7593 3.5494 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5940 2.1210 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 39 1 0 0 0 0 2 22 1 0 0 0 0 2 40 1 0 0 0 0 3 23 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 25 1 0 0 0 0 10 18 1 0 0 0 0 10 26 1 0 0 0 0 11 19 1 0 0 0 0 11 27 1 0 0 0 0 12 20 2 0 0 0 0 12 28 1 0 0 0 0 13 21 2 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 66495 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 9 13 14 4 5 15 7 10 16 6 8 11 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.68 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.42 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 0.08 23 0.08 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.4 4 0.43 40 0.45 41 0.45 5 -0.14 6 -0.14 7 -0.14 8 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 6 5 8 9 14 16 17 rings 6 6 10 12 18 20 22 rings 6 7 11 13 19 21 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 3 > <PUBCHEM_CONFORMER_ID> 000103BF00000001 > <PUBCHEM_MMFF94_ENERGY> 76.5694 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 18113913636787435930 11101153 10 17254556518676072660 12553582 1 17403174189438933406 12788726 201 18048299330758339810 13149001 5 17907048121370213335 133893 2 17909832037698749753 13681431 1 17620189836813329569 15906896 17 18263076789587480082 16752209 62 18197202857702819526 1813 80 10953749850047224848 20567600 347 18340478994058261839 20600515 1 16745333092110275248 21524375 3 18336814342871843977 2255824 54 17982450391351340373 22907989 373 18052826028740979452 23419403 2 17836974097790300555 23558518 356 18261110806894149194 23559900 14 17554593008272504053 23598288 3 18263920119796681090 238 59 18126298449493697375 283562 15 17757544527970731152 3091708 16 9193814449886172188 394222 165 18191565489957182713 4409770 3 18197213869782701838 474 4 18268425733326226913 497634 4 16807571940681454588 58260988 114 17168422791798987088 6138700 20 17910957938196826078 70251023 43 17622172265638725929 7364860 26 17769929087190019645 81228 2 17903339743495580521 90316 7 17693949896011148302 9841814 1 17470445136882887377 9981440 41 18272645762248780240 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 5.86 5.13 1.79 2.81 4.67 -0.54 -9.39 0.31 -1.92 0.97 -0.33 1.47 0.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 1002.237 > <PUBCHEM_SHAPE_VOLUME> 245.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042768: phenolphthalol
