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Showing structure for CHEM024948: Isoavocadienofuran
90471631 -OEChem-09042103163D 44 44 0 0 0 0 0 0 0999 V2000 6.8310 -0.7089 0.8733 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6404 -0.4423 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 0.3341 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 0.4392 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1574 -0.5592 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -0.3460 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4717 0.1616 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 0.5451 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7085 -0.7300 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 -0.2186 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0394 -0.0918 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3672 -0.4008 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6267 -1.1574 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -0.2870 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2691 1.1534 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2211 0.8893 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5045 1.2109 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8311 0.2081 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6813 -0.8279 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5667 -1.3087 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0104 1.1894 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8747 0.7350 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3719 0.8416 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 1.2945 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0549 -1.4244 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2053 -0.9524 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 -1.1901 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 -0.7691 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4217 0.5376 1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5625 1.0357 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0487 1.3871 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 0.9722 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7391 -1.1064 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6041 -1.6062 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 -0.6242 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9048 -0.7326 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 0.0053 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 -1.9909 0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 -1.5980 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2858 1.4889 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4706 1.8609 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6390 1.4473 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1152 2.0662 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6911 0.0119 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 10 35 1 0 0 0 0 11 15 2 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 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 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 90471631 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 22 47 34 21 23 54 27 36 80 46 87 48 17 24 85 15 7 6 45 65 16 60 57 31 78 28 67 49 89 79 40 8 12 95 19 41 11 96 97 90 51 74 25 53 18 61 77 62 55 4 71 3 26 91 98 93 64 42 56 70 38 50 94 9 88 68 37 75 39 81 35 33 44 20 66 83 52 59 32 1 86 82 58 73 10 14 13 29 84 5 92 69 43 63 30 72 76 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.28 10 -0.29 11 -0.29 12 -0.29 13 0.32 14 -0.04 15 -0.3 16 -0.15 17 -0.15 18 -0.01 35 0.15 36 0.15 37 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 15 hydrophobe 5 1 14 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 05647CCF00000002 > <PUBCHEM_MMFF94_ENERGY> 1.8564 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10066227 49 12540963080285400272 106641 1 18411698807047908710 11315181 36 17489592269214659083 11638347 137 17022617555662164050 13885169 127 16732978700967886533 14150022 121 18131073685098766257 14251764 18 18341895190862695565 14251764 46 18410856568229724167 14428016 248 18131357427042313593 14617042 71 18271243954166082344 15461852 350 15410888579548363141 155225 1 17775281708465426712 15716309 27 18335417971647017463 16120349 18 18335137639179333876 1754911 235 12607404369819450977 18335252 114 12463564080207978163 20621476 8 10663822966587971451 22224240 67 18334857225043694755 232437 2 18114180830449124834 23521765 1 18413951689631202535 246663 6 14345796046166023415 28498 318 9223237347044422160 33684 2 18410573985156738883 5283156 175 12468352453336002748 5758199 1 17489590060747173471 59682541 35 18343866641223974379 67123 10 18410574002336595077 8209 1 10807935968493844607 > <PUBCHEM_SHAPE_MULTIPOLES> 364.56 33.54 1.03 0.79 32.09 0.09 -0.03 5.4 -7.12 -0.3 -0.02 -0.46 0.02 -0.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 703.352 > <PUBCHEM_SHAPE_VOLUME> 222.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024948: Isoavocadienofuran
