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Showing structure for FDB015670 (Vulgarone A)
73809947 -OEChem-03242323033D 38 40 0 1 0 0 0 0 0999 V2000 -2.4794 -0.1143 2.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8584 1.1971 -0.3504 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2533 0.5189 0.9701 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8967 -0.0273 -0.3544 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6319 -0.7283 0.7578 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1054 -0.3616 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 0.0735 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 1.3055 -1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 -1.3421 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2759 0.3026 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -1.6486 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4767 1.5798 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 2.5697 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9587 -1.6591 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 0.5464 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 -2.2122 -1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 1.2199 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 0.1810 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 -1.2709 1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 2.1208 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 0.4162 -2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 -0.4296 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 0.5533 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 -2.5978 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 2.0447 -2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5795 2.3092 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 2.5612 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 2.8843 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7312 3.3324 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6563 -2.3430 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8743 -2.1953 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 -1.4334 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7957 0.7057 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 1.5358 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 0.0921 2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0198 -2.4837 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5076 -3.1378 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2173 -1.6856 -2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 73809947 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 7 5 6 9 3 4 10 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.57 11 -0.29 16 0.14 24 0.15 3 0.05 4 0.17 5 0.14 7 0.46 9 -0.25 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 3 6 14 15 hydrophobe 7 2 3 4 5 7 9 11 rings 7 2 3 5 6 8 10 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0466401B00000001 > <PUBCHEM_MMFF94_ENERGY> 52.75 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.654 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17844785118540452244 12423570 1 18339939111989253555 12725867 57 17550628508154446095 13024252 1 16082212883316957435 13898156 1 18198356245273743007 14181834 199 17534318314060699580 144361 1 18190164694552102268 14817 1 17274833479552968637 15076042 46 18188506673977969768 15557651 10 17914648035777016873 15775835 57 18343585118506504410 15852999 172 17415541139249799222 15881359 60 18260544528546301563 16945 1 18335427884520921480 19010151 120 17978483632370784146 20511035 2 17974853865209145624 20525323 117 18260536823485924352 21524375 3 17469022381152072357 22112679 90 18126861605557939847 22344851 262 18190446186708682046 23236772 104 17621910967663893901 23388829 49 18190169260450764028 23419403 2 16603710350944904956 23559900 14 17701247033475332138 2748010 2 16382816961770419212 369184 2 17988066825394598450 5084963 1 18336273323216400794 528862 383 17461462478512099793 5337951 7 15552514425014862099 535629 181 17895177879635394902 5845 1 18336250340751675076 68419 9 17982189008099797407 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 3.7 2.25 1.74 1.84 0.11 0.23 -0.86 0.71 -0.79 -0.87 -0.5 0.08 -0.74 > <PUBCHEM_SHAPE_SELFOVERLAP> 684.318 > <PUBCHEM_SHAPE_VOLUME> 181.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015670 (Vulgarone A)
