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Showing structure for CHEM031524: Bicyclogermacrene
21159022 -OEChem-09042108583D 39 40 0 1 0 0 0 0 0999 V2000 -2.4964 0.1009 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 -0.6547 -0.2218 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2263 0.6766 0.4927 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8678 -1.8897 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0974 0.8015 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 -0.5091 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 1.7378 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -1.9809 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 2.0276 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 -1.7189 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6661 1.3405 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 0.3893 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 3.1053 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -0.6884 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4789 -2.7379 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8146 -0.7075 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 0.6958 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1665 -2.7641 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 -1.9555 1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9135 0.2065 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5125 1.7708 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3827 0.9646 -2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9066 -1.4481 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1716 -0.7082 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3937 0.1666 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 2.3325 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 -2.9832 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 -1.3004 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 2.1222 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 0.8150 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 -0.0860 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5593 0.9996 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 3.8781 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 3.5939 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 2.6866 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0229 -0.6341 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -3.7415 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 -2.5538 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 -2.7295 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 2 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21159022 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 9 10 5 11 4 2 1 3 8 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.19 10 -0.28 11 0.14 12 0.14 13 0.14 14 -0.29 15 0.14 16 0.1 17 0.1 2 -0.19 26 0.15 3 -0.06 36 0.15 4 0.09 5 0.09 6 0.09 7 -0.19 8 0.14 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 3 1 5 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0142DC6E00000006 > <PUBCHEM_MMFF94_ENERGY> 33.9037 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 100427 49 18195526987286335145 12524768 44 18342172215879026955 12654215 9 18264194846841777180 13140716 1 18266739279925475552 13544592 271 18411695504466257522 13897977 150 18338795723091444307 14251711 518 17400645917683972859 14251717 144 18340199804062369551 14761567 1 17468475915409506343 14817 1 15018606765766445962 16945 1 18131063818545082058 17775402 16 18118396242202654797 20201158 50 18412257307520764890 20511035 2 18122333851256107816 20588541 1 18412549790741488778 20645477 70 18337946900631746631 20711985 344 17547010723793164671 20871998 184 17327184750077327057 21501502 16 18048880998168460051 21524375 3 17977941607418901200 22721475 48 18409736131531974625 22802520 49 17696200205281576598 2334 1 17906451378476456657 23402539 116 18268979900251103446 23419403 2 15442066128352440594 23557571 272 17336733523334211586 23559900 14 16398871996712273430 238 59 17976221876976037757 241688 4 18050576140240111376 2748010 2 18194395589568282405 3060560 45 18130496466345531070 5939293 188 18335971021838068936 66348 1 18194398888161097208 81228 2 17619627986382228617 90525 40 17542509787056398612 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4.39 3.21 1.15 2.84 0.4 0.13 0.1 0.07 -2.17 0.79 0 -0.21 0.71 > <PUBCHEM_SHAPE_SELFOVERLAP> 620.289 > <PUBCHEM_SHAPE_VOLUME> 182.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031524: Bicyclogermacrene
