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Showing structure for CHEM008361: Flurenol-butyl ester
40816 -OEChem-10091909283D 39 41 0 0 0 0 0 0 0999 V2000 1.4560 -0.0806 -2.5118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4553 -0.7973 -0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 -0.9499 -2.8651 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 -0.1137 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 1.2511 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 -0.9368 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 1.2071 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 -0.1341 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6879 -0.6669 -1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 2.4232 -1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7032 -2.2745 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 2.3408 1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 -0.6698 1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 3.5649 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 -2.8133 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 3.5241 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 -2.0190 1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 -1.3185 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4907 -1.4005 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6230 -0.0280 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3803 -0.1082 2.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4089 2.4591 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 -2.8910 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 2.3258 2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -0.0692 2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 0.6684 -3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 4.4973 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 -3.8597 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 4.4259 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0856 -2.4607 2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6966 -2.3204 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3185 -0.6638 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 -2.0605 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4821 -1.8434 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1498 0.6568 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 0.4027 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3916 -0.4986 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8631 -0.7603 3.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4643 0.8859 2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 26 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 40816 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 17 13 14 20 16 6 2 9 18 12 5 11 15 7 19 3 21 4 8 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.68 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.28 2 -0.43 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 0.63 5 -0.14 6 -0.14 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 21 hydrophobe 1 3 acceptor 5 4 5 6 7 8 rings 6 5 7 10 12 14 16 rings 6 6 8 11 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00009F7000000001 > <PUBCHEM_MMFF94_ENERGY> 53.4557 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.69 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18340496684696699433 10764073 3 15910532874667236238 11421498 54 17389704957160512085 11578080 2 17458899340825047764 11640471 11 17628060519424162725 11725454 13 12966834788735995587 12716301 132 17624424069024204660 12778500 126 16664630812076366249 13135754 10 17541671508209117595 13140716 1 17048167976724686408 13275264 69 18120632661569830130 13533116 47 17896336860451737507 13583140 156 18263371442436608035 13965767 371 17988933301082967585 14790565 3 17904727276016257536 14817 1 10742121581434486758 15848702 68 18411707586652424801 16945 1 17835195242863965278 17093844 170 16899933811933180161 17921350 177 16969215345237061081 21330990 113 17059235660816988388 21524375 3 17551791851486130173 23419403 2 17531788234773749968 2748010 2 17119098605819894040 35225 105 17471552349086169619 427121 178 17326352411116997283 539174 4 17840277219735370649 576247 118 18262786376915864162 5845 1 8063205472412897902 6786 2 17105976152899936513 7097593 13 18411425020648714451 81228 2 17617337759796722340 8509985 295 18190196589881550233 8988823 20 18192150615486896027 > <PUBCHEM_SHAPE_MULTIPOLES> 414.56 4.8 3.75 2.5 6.84 3.35 0.53 -3.86 -3.83 -1.9 -0.75 0.57 -0.49 -0.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 904.74 > <PUBCHEM_SHAPE_VOLUME> 227.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008361: Flurenol-butyl ester
