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Showing structure for FDB000452 (Isopiperine)
1548913 -OEChem-12232223513D 40 42 0 0 0 0 0 0 0999 V2000 3.0010 0.9987 2.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9988 -2.0093 0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1296 -0.9177 0.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4223 -0.2683 0.2381 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8662 -2.7954 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6035 -2.5937 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 -1.4701 -1.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 -1.5215 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -0.4001 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 0.9152 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 2.1619 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8791 2.5188 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8677 -0.7000 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 1.3117 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0846 -0.0768 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6778 -0.0272 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 1.7273 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 2.0748 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 1.9580 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 1.2536 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4344 -2.1400 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -3.2207 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 -3.5135 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 -2.2951 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -3.5380 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0240 -1.6159 -2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7199 -1.1247 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 -1.3623 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 -1.8471 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 -0.6779 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 0.5494 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 2.7395 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7902 3.4293 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 -0.5699 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7822 0.8347 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0381 3.0081 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 2.9879 -1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1389 1.7407 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7270 -2.4566 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7384 -2.9139 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1548913 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 15 16 5 7 10 6 11 9 14 4 12 2 8 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.57 10 0.62 11 -0.14 12 -0.15 13 0.08 14 0.03 15 0.08 16 -0.15 17 -0.15 18 -0.18 19 -0.15 2 -0.36 20 -0.15 21 0.56 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.66 8 0.3 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 2 3 13 15 21 rings 6 13 14 15 16 19 20 rings 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0017A27100000001 > <PUBCHEM_MMFF94_ENERGY> 50.2102 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.603 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18118968241520351857 114674 6 18409731776767822746 117890 22 18410856546765443693 12506688 2 18343019948202976336 12596599 1 18341902831171730771 12596602 18 16128093480888812267 12633257 1 18124320410716033251 13150687 139 17682984419947069964 13255334 9 18408044017733812523 13402501 40 18411139117354888950 13464513 79 18343305877435020614 13533116 47 18060139838840061057 13583140 156 17703779366892326417 13911882 115 18343305885924741160 14251740 57 17988934400272841999 14251757 17 18336823087741568601 14866123 147 17334220022298563185 15342816 4 17603860139194451224 15352361 1 18337389323281732566 15422964 175 18340198597076664076 15635459 17 18410860957876490570 15664445 248 17676780871593717508 17818456 19 17916319242513451257 1813 80 17168146771547117677 20403669 9 18408886239546357135 20645477 70 18337673117250801837 21279426 13 18335132043833700109 2215653 11 18340483366482987261 23559900 14 18338798918415386964 239999 70 18341900722896754036 3117164 225 18197799738483851625 314173 41 18409454648245170644 463206 1 18052820540068323247 6433294 58 18409168787890741614 6823239 73 18341337721303439686 7987 15 18267042612001596987 9709674 26 18335984246258222321 > <PUBCHEM_SHAPE_MULTIPOLES> 409.58 10.13 3.35 1.24 7.23 0.57 0.05 4 0.75 -1.29 -0.21 -1.56 0.24 1.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 874.032 > <PUBCHEM_SHAPE_VOLUME> 225.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000452 (Isopiperine)
