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Showing structure for CHEM016148: Eosin
27020 -OEChem-10091911173D 37 41 0 0 0 0 0 0 0999 V2000 2.2199 -4.1359 -0.7277 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 -4.1368 -0.7245 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3534 0.3798 0.8546 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.3537 0.3811 0.8511 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 1.3801 1.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -2.1637 -0.3826 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 3.5731 2.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7128 -2.5128 -0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7136 -2.5116 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6630 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 1.7921 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 -0.1791 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 -0.1788 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 2.9989 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 -1.5241 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1808 -1.5239 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 2.7439 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 1.7697 -2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 0.3624 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 0.3631 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 4.2199 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -2.3056 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 -2.3055 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 -0.4193 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6784 -0.4187 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 2.9887 -2.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 -1.7529 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5834 -1.7526 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 4.2056 -1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 1.4066 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 1.4075 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 0.8333 -2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 5.1568 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 2.9965 -3.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 5.1427 -2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4575 -3.4093 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4796 -1.9584 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 2 0 0 0 0 8 27 1 0 0 0 0 8 36 1 0 0 0 0 9 28 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 16 23 2 0 0 0 0 18 26 1 0 0 0 0 18 32 1 0 0 0 0 19 24 1 0 0 0 0 19 30 1 0 0 0 0 20 25 1 0 0 0 0 20 31 1 0 0 0 0 21 29 1 0 0 0 0 21 33 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 26 34 1 0 0 0 0 29 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 27020 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.11 10 0.71 11 -0.14 12 -0.14 13 -0.14 14 0.09 15 0.08 16 0.08 17 0.63 18 -0.15 19 -0.15 2 -0.11 20 -0.15 21 -0.15 22 0.11 23 0.11 24 0.11 25 0.11 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.11 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 4 -0.11 5 -0.43 6 -0.17 7 -0.57 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 5 10 11 14 17 rings 6 11 14 18 21 26 29 rings 6 12 15 19 22 24 27 rings 6 13 16 20 23 25 28 rings 6 6 10 12 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0000698C00000001 > <PUBCHEM_MMFF94_ENERGY> 85.5255 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.119 > <PUBCHEM_SHAPE_FINGERPRINT> 10162869 55 18343308047216587889 10165383 225 16683200257181642124 10940486 97 18339644572007053831 1100329 8 18198624521715811066 12035759 4 18118717432958463804 12422481 6 17973415949120015640 12788726 201 17897162425251550738 13004483 165 18261949644187581458 13140716 1 18342451560937535714 133893 2 17681828849650887747 13681431 1 18115884042648234956 14223421 5 18196371425355083274 14790565 3 18052541259883139568 14955137 171 18193863606308038106 15131766 46 15121498235572191762 15664445 248 18266201550521098684 1601671 61 18410857697816672547 17980427 23 18060138769419467855 1813 80 18113900476411028688 18336668 15 18337670944034182345 20028762 73 14957174405645559038 20600515 1 18412271644016455055 20642791 178 18047760574218182717 20739085 24 18336837479944907906 21033648 29 18272358742854497241 21285901 2 18265328413492155303 22907989 373 18044942264297786940 23366157 5 17901095644595511427 23419403 2 18124848360923541220 23559900 14 18049151469914036859 3178227 256 18337688464297975363 3380486 145 18408317791802675415 350125 39 18196658393816368786 4409770 3 17973424534510888679 46194498 28 17824528902417873791 469060 322 17459767912134981720 6443956 14 18340770437369255707 7399639 24 18339349796001767978 81228 2 18045238058447561522 9981440 41 17049016769747049154 > <PUBCHEM_SHAPE_MULTIPOLES> 591.23 7.61 6.09 1.63 0.01 1.4 0.51 -6.16 -2.7 0 2.57 0 2.25 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1291.522 > <PUBCHEM_SHAPE_VOLUME> 334.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016148: Eosin
