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Showing structure for CHEM019793: Iodophthalein
75195 -OEChem-10091914273D 38 40 0 0 0 0 0 0 0999 V2000 4.2087 0.2043 2.9573 I 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 1.2287 -3.0563 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7831 4.9710 0.5204 I 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 0.9682 -0.3119 I 0 0 0 0 0 0 0 0 0 0 0 0 5.3449 0.9606 0.0259 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 -3.2044 2.6292 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 3.6912 0.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 -0.9983 2.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1054 -0.3120 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6116 -1.6869 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3389 0.0238 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 0.6802 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8861 -2.5347 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7905 -2.0696 -1.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 0.3777 -1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -0.0276 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5507 2.0388 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 0.3984 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 -3.8185 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2636 -3.3536 -2.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 0.2889 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3779 0.6944 -1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5479 -4.2280 -1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 3.0480 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 1.3703 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0183 0.6500 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 2.7848 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 -2.1457 1.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5738 -1.3990 -2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 0.4097 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4018 -0.2936 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 2.2757 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 -0.6066 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 -4.5198 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 -3.6720 -3.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 -5.2263 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6159 0.8759 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 -2.9348 3.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 37 1 0 0 0 0 6 28 1 0 0 0 0 6 38 1 0 0 0 0 7 27 2 0 0 0 0 8 28 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 28 1 0 0 0 0 14 20 1 0 0 0 0 14 29 1 0 0 0 0 15 22 1 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 16 31 1 0 0 0 0 17 24 2 0 0 0 0 17 32 1 0 0 0 0 18 25 2 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 26 1 0 0 0 0 22 26 2 0 0 0 0 23 36 1 0 0 0 0 24 27 1 0 0 0 0 25 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 75195 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.08 10 0.03 11 0.03 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.08 22 0.08 23 -0.15 24 0.1 25 0.1 26 0.08 27 0.54 28 0.63 29 0.15 3 -0.09 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.5 4 -0.09 5 -0.53 6 -0.65 7 -0.57 8 -0.57 9 -0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 6 8 28 anion 6 10 13 14 19 20 23 rings 6 11 15 16 21 22 26 rings 6 12 17 18 24 25 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000125BB00000001 > <PUBCHEM_MMFF94_ENERGY> 105.1137 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.954 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 18053908944535859627 1100329 8 18267295616204604877 11488393 25 17842009792832713015 11578080 2 17056679523604504899 12160290 23 18334857246576190076 12553582 1 17833561463164671558 12788726 201 18117006678364231874 13140716 1 18124019393654151401 13149001 5 18124297549022244821 133893 2 17540539020001296829 13583140 156 16660945364151547669 13681431 1 17261584591844888787 13911987 19 18408601444702962909 15131766 46 15504371364180524004 15297060 5 18055937402082986188 15324884 4 17488467554053989804 15842332 3 17895186758050051596 1813 80 17624431065890355838 19319366 153 18040990752282267779 20101258 96 17979926230381644476 20567600 347 18267027154820142871 20600515 1 16828891397713115381 21524375 3 18335983051925193141 22149856 69 18052833451500261881 22956985 138 17757830031469373763 23366157 5 17543363661225766293 23419403 2 15325414615024795965 23557571 272 17988079032040066684 23558518 356 17831312605292677713 23559900 14 17334768687834303733 23598288 3 18116733969779489982 50150288 127 17607845877941541640 57527358 35 14173451738381424801 58260988 647 16199888184315633767 70251023 43 17619644908775226414 7364860 26 17550663314511240901 81228 2 18269543004537841591 9981440 41 18266740164905477665 > <PUBCHEM_SHAPE_MULTIPOLES> 600.49 8.21 5.71 2.63 4.16 0.3 0.3 5.49 -1.02 -6.48 0.01 4.07 -1.26 -1.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 1234.773 > <PUBCHEM_SHAPE_VOLUME> 357.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019793: Iodophthalein
