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Showing structure for CDB006096 (Pentenylphenol)
13031555 -OEChem-12282222303D 26 26 0 0 0 0 0 0 0999 V2000 -1.6498 2.3097 0.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 0.3889 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 -0.5883 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5979 -0.1230 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 0.0508 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5661 0.5121 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -0.0619 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8748 0.9650 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 -1.3146 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1912 0.5038 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 -1.7757 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 -0.8666 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3577 0.5316 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 1.3704 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9323 -1.5590 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5685 -0.7611 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 -1.0437 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 1.4462 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0024 -0.7765 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4006 0.8900 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7666 0.0928 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 -2.0523 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0255 1.2001 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5942 -2.8428 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4747 -1.2258 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 2.7756 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13031555 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 8 10 7 1 11 6 3 4 5 9 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.53 10 -0.15 11 -0.15 12 -0.15 17 0.15 18 0.15 2 0.14 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 4 -0.29 5 0.03 6 -0.18 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 donor 1 7 hydrophobe 6 5 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00C6D88300000002 > <PUBCHEM_MMFF94_ENERGY> 22.5895 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 250 18202278100592772344 13024252 1 15647054872068234677 17834072 33 18260553359737683660 200 152 18333724749620770567 20279233 1 17703796920359881014 20510252 161 18200878370213130680 20645464 45 17918279752890717807 20645477 56 18339647728507498025 20645477 70 16558193683975552270 20871998 184 18201443601131809271 21061003 4 17060621126465781344 22485316 2 18334572439237607354 2297311 6 18272384074444890932 2306618 200 18201727223460253857 23380061 127 18409726249155065828 23402539 116 18341323444694907157 23557571 272 18131082493585572844 23559900 14 18272089341109911158 42 15 18407759227432817442 4214541 1 18410292472200646736 573450 72 18261664892599054642 9709674 26 18411989052791625230 > <PUBCHEM_SHAPE_MULTIPOLES> 241.09 8.4 1.58 0.67 11.64 0.29 -0.02 -1.2 0.78 -1.59 0.05 0.17 -0.01 -0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 487.624 > <PUBCHEM_SHAPE_VOLUME> 141.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006096 (Pentenylphenol)
