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Showing structure for CHEM040994: 4-Hydroxyretinal
14015984 -OEChem-09042100383D 50 50 0 1 0 0 0 0 0999 V2000 6.1438 0.2553 -0.9352 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0038 -1.1045 0.5586 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2374 0.8367 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6443 0.1685 0.4025 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6070 -1.2961 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1337 -0.0681 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6488 -2.0836 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3405 -1.3819 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9111 1.0878 1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 2.2110 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 0.5783 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3376 -2.3264 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6888 -0.0173 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6358 0.5676 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6956 1.9680 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7971 -0.0639 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1548 0.4230 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2339 -0.3143 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6324 0.0915 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9077 1.4723 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6859 -0.6802 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1193 -0.3238 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 0.7082 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3098 -1.3916 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6059 -1.7408 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4452 -3.0433 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1445 -2.3160 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 0.1528 2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 1.6633 2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9824 1.6588 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2180 2.7580 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3596 2.1017 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 2.8555 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8797 1.5629 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6095 -1.8290 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 -2.9066 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 -3.0382 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0286 -0.1477 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 -0.9914 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 1.9902 -1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1475 2.6592 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 2.4059 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 -1.0738 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 1.4149 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0857 -1.3156 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9459 1.7862 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4975 1.5568 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4203 2.2268 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5083 -1.6771 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3866 0.6597 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 38 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14015984 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 11 26 19 22 14 13 4 30 9 33 42 2 12 38 40 17 39 16 18 8 27 7 25 35 10 5 28 43 1 15 29 34 3 36 21 24 23 6 32 20 31 41 37 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.68 11 -0.15 12 0.14 13 -0.15 14 -0.14 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 0.14 21 -0.14 22 0.5 3 0.14 34 0.15 38 0.4 39 0.15 4 0.28 43 0.15 44 0.15 45 0.15 49 0.15 50 0.06 6 -0.14 7 0.14 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 20 hydrophobe 3 3 9 10 hydrophobe 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00D5DDF00000000B > <PUBCHEM_MMFF94_ENERGY> 60.8808 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18341893061213687616 11719270 70 18341892974259306983 12516196 113 18413107264796321337 12730499 353 18344144787389884370 13073987 5 18201442424769582409 13533116 47 18060420183597080314 13685833 64 18334860515731928771 13885169 127 18260546689975512109 14251764 18 18272653446456968831 14251764 46 18411419531157867664 14933364 13 18411419497447131577 15419008 91 17749934666578159909 15510794 2 18259988194098433523 15716309 27 18413107278124055615 16120349 18 18343298202465937265 17844677 252 18408609128325348341 18335252 114 10809340075208440347 20397935 70 18201443553639294670 21267235 1 18342459197721041150 21315763 28 18407758127857925105 21623969 137 18342178847677920855 220451 1 17775564260829562351 22224240 67 18202277030697808206 22956985 138 17901378992880213450 23081809 10 14562806621854553869 23559900 14 18335420192345647336 239999 70 18335702719911072962 29717793 49 12757146861830929858 3004659 81 17458067066552106693 3545911 37 18343582949532202029 4073 2 18042128807031324363 4325135 7 18041001747904889206 4340502 62 17918273159984225334 465052 167 18334009468025698834 5104073 3 18198900323035501145 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 22.14 1.94 1.01 45.55 0.18 0.27 4.71 3.94 -2.25 -0.35 -0.98 -0.15 1.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 886.821 > <PUBCHEM_SHAPE_VOLUME> 258.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM040994: 4-Hydroxyretinal
