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Showing structure for CHEM025879: Hydroxycaryophyllene
155791 -OEChem-03252317463D 41 43 0 1 0 0 0 0 0999 V2000 3.3729 1.1048 0.2246 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2176 2.1005 -0.8478 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 0.1815 0.0694 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3184 0.0375 -0.0464 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7565 -1.3264 0.4712 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0848 -1.4594 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 1.4275 0.1380 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3166 1.1999 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 0.3697 -0.7427 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1878 1.1145 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 -2.2183 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0328 0.7352 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 -1.1027 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0487 0.3006 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -1.7872 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7716 2.7826 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 -3.4603 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 0.3995 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 -1.4563 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 -1.7092 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8195 -2.1507 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 1.0325 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 2.2097 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7650 0.5968 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4517 1.8341 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4407 0.1274 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0189 0.2918 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 0.6806 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 -1.3255 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -1.5281 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1047 0.0164 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 -0.2733 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0314 1.3581 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 -2.6860 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 -1.1774 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 3.0468 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8228 2.8276 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7607 3.5530 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 -3.7941 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 -4.1741 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6796 2.5205 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 14 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 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 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 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 155791 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 24 82 13 21 87 48 26 51 73 8 34 88 71 45 56 31 11 14 59 44 50 60 49 62 81 76 42 79 29 77 61 25 70 17 57 86 74 84 7 68 30 33 83 52 58 15 64 40 65 80 54 22 20 32 66 38 69 19 6 55 46 43 37 1 67 36 23 85 75 47 5 27 53 63 3 12 4 39 41 28 78 35 16 10 72 18 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.3 10 0.09 11 -0.25 12 0.28 13 0.09 15 0.14 16 0.09 17 -0.3 2 -0.68 24 0.1 39 0.15 40 0.15 41 0.4 5 0.12 7 -0.04 9 -0.05 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 2 donor 4 3 4 5 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 0002608F00000002 > <PUBCHEM_MMFF94_ENERGY> 43.2229 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 17476648581138509798 12654215 9 18264765454864195212 12730499 353 18335700495523955269 13140716 1 18413675711817284626 13464514 151 18120651336214330957 13897977 150 18341617044021402599 14251711 518 17767418884758469282 14251745 187 18338789009994789980 14817 1 15901018014293338811 15852999 172 18056736931576638992 16945 1 18267870484212081659 17775402 16 18122909724455016159 18186145 218 18342466940782087324 18219364 16 18336839614649032107 18981168 100 16590260875921883189 20511035 2 17985262117714781886 20645476 183 18116420621723933786 21524375 3 18269272520425165670 21947302 44 18272092746475761878 22112679 90 17262447201804033522 22802520 49 18116717313843886797 2334 1 18269838777439848010 23559900 14 17987245598617436960 238 59 18196345161445101837 25 1 18342746203771493150 257057 1 17473816230506182002 2748010 2 18341341088204521194 2803657 2 17548709482201067670 2897 32 18270413680577138152 353137 74 18199755755956074505 5262128 65 17630342847622821478 81228 2 17475221883223784163 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 4.81 3.19 1.17 1.09 1.5 0.1 -2.39 -0.9 -0.92 -0.06 0.35 -0.25 0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 701.052 > <PUBCHEM_SHAPE_VOLUME> 195.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025879: Hydroxycaryophyllene
