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Showing structure for CHEM004634: ALKANET ROOT, EXTRACT (ALKANNA TINCTORIA TAUSCH)
72521 -OEChem-10091915103D 37 38 0 1 0 0 0 0 0999 V2000 2.1213 0.2890 2.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 -1.5950 1.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 -3.0241 0.4985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 2.9362 -0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7938 1.6440 -1.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 0.7622 1.6296 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8213 0.7508 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 -0.0586 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 -0.6065 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1597 -0.5735 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8357 0.5731 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 1.8721 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 1.8727 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 0.4657 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8501 -1.8351 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 0.5272 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 -0.1894 -1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1332 -1.8780 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7682 -0.6994 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 0.3937 -3.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -1.6270 -1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 1.7929 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0165 -1.1278 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 0.0195 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 2.8416 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 1.5001 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6447 -2.8284 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7671 -0.7443 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 0.8660 3.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9683 1.4320 -3.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 0.3794 -3.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4082 -0.1805 -3.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7396 -2.2701 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1063 -1.7520 -2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 -2.0112 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -2.8890 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2587 2.4379 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 29 1 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 36 1 0 0 0 0 4 13 2 0 0 0 0 5 16 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 14 17 2 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 72521 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 21 14 25 27 18 32 22 11 26 16 28 12 24 7 9 19 4 6 30 17 2 15 13 1 29 20 23 5 8 10 31 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.68 10 0.47 11 0.09 12 -0.14 13 0.47 14 -0.29 15 0.08 16 0.08 17 -0.28 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 0.14 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.53 36 0.45 37 0.45 4 -0.57 5 -0.53 6 0.42 7 -0.12 8 0.14 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 17 20 21 hydrophobe 6 7 9 10 11 12 13 rings 6 9 11 15 16 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 12 > <PUBCHEM_CONFORMER_ID> 00011B4900000003 > <PUBCHEM_MMFF94_ENERGY> 52.2806 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.694 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18335133176903251669 10967382 1 17397523777750758137 11582403 64 16115067381930585368 11640471 11 17167866387164870398 13140716 1 18120067719263397169 14022347 108 18335700585201239171 14115302 16 17968360304154394946 14251745 187 18272371979458230574 14790565 3 18124043334419719825 15475509 35 13828689190851896829 15475509 8 18201454549536287565 15635459 17 17846215596227404718 16752209 62 18334844018424928281 16945 1 18336807754713694297 18915476 22 16845279592697232448 19765921 60 16950853612458677608 20600515 1 18121747708189761856 20645476 183 17385439916758735507 20645477 70 16773790420195202564 21639500 275 15285352938283263464 22182313 1 18201147845594593447 22802520 49 18202562873597931490 2334 1 17830714810353688049 23526113 38 17703786986258624992 23557571 272 18340205310157734568 23559900 14 18342735200772195100 2748010 2 17977083975754614473 3323516 105 17989488519636144503 33382 64 15768630149252900005 474 4 15791731940460848804 484985 159 16052699758187354534 5262128 65 18268163104877144340 6786 2 13604463327619604666 77492 1 17385989676862101529 81228 2 18341896294374216833 84936 31 16486119768645369016 9981440 41 16883309651778039156 > <PUBCHEM_SHAPE_MULTIPOLES> 402.82 6.8 2.47 2.16 0.88 0.07 0.23 1.6 3.93 -1.34 -0.01 2.56 -0.01 1.89 > <PUBCHEM_SHAPE_SELFOVERLAP> 865.983 > <PUBCHEM_SHAPE_VOLUME> 220.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004634: ALKANET ROOT, EXTRACT (ALKANNA TINCTORIA TAUSCH)
