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Showing structure for FDB003856 (Germacrene D)
5317570 -OEChem-10012102233D 39 39 0 1 0 0 0 0 0999 V2000 -1.6477 0.2731 0.5635 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0635 -0.1716 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4344 1.7625 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 2.4086 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 -0.6345 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2758 -0.0678 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3208 -1.5956 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 1.8566 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2906 -1.3171 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 0.1936 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 1.1118 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 -1.2883 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 -1.8563 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 2.1241 -1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 -2.7991 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5392 0.2031 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7869 0.4873 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 2.3525 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 1.9019 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 2.3082 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 3.4877 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 -0.5798 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 -0.7199 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3000 -0.3807 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 0.9541 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7219 -2.3391 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3730 -1.8611 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1119 -1.6920 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2811 -1.3092 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 0.2702 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0385 0.4930 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8546 1.0191 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8306 -1.4065 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 -1.8832 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 1.9656 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 3.1703 -1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 1.4884 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 -3.1907 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 -3.2044 -1.3627 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 16 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 9 2 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 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 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> 5317570 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 0.14 10 0.14 11 -0.29 12 0.14 13 -0.14 14 0.14 15 -0.3 22 0.15 29 0.15 32 0.15 38 0.15 39 0.15 4 0.14 5 -0.29 8 -0.28 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 3 2 6 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 005123C200000001 > <PUBCHEM_MMFF94_ENERGY> 35.6764 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18266456705431803399 104564 63 18341053995489780112 10967382 1 18267585886730784962 12696612 119 18408611344074370162 13140716 1 18195527223288198698 1420 336 17762903160501615435 14251705 54 18410016567374655955 14251717 144 18340479088463353951 14817 1 13581713534092126260 15881359 60 17975373006717856324 16945 1 18343297050670630754 17357779 13 18266445521500514910 19868273 325 17977391538019860799 20201158 50 18335697234899992083 20511035 2 17973723876783574768 20645476 183 17465392206242678956 20645477 70 18264763432409469247 21501502 16 18124033429902420530 21524375 3 17902515127007170210 22721475 48 18337673014166078016 22802520 49 17552081697201275598 22889148 1 16963511950310400268 2334 1 17834957851067564306 23388829 49 18342734113517845117 23402539 116 18265883675549464682 23419403 2 16825796100350048601 23463225 33 18336548308291857249 23557571 272 17768533794334780918 238 59 17904170948837960447 2748010 2 18194962937578679882 2897 32 18410296912811897368 3060560 45 18272647965509390134 7364860 26 18342178890221008955 7832392 63 18055360136654680281 81228 2 17833832668541599059 8199 65 18339362001497002370 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4.94 3.01 1.1 2.63 0.02 -0.37 1.6 -0.01 -1.32 -0.44 0.13 -0.14 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 605.911 > <PUBCHEM_SHAPE_VOLUME> 182.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003856 (Germacrene D)
