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Showing structure for CHEM021325: 9-ethynyl-9H-fluoren-1-yl carbamate
3053333 -OEChem-10091916043D 30 32 0 1 0 0 0 0 0999 V2000 2.7044 -0.3550 -0.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 -0.0258 1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2566 -1.5752 0.7635 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 -1.0910 0.0760 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4052 0.2775 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 -0.7381 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 1.2771 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8713 0.6536 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 0.5962 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 2.6060 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 -1.5860 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1362 1.2049 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0646 1.9355 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 2.9302 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0071 -1.0296 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -2.0299 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2070 0.3519 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 -2.7982 -1.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2880 -0.6041 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 -1.4784 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0212 3.3861 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 -2.6525 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 2.2703 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 2.2209 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 3.9662 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8555 -1.6711 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2084 0.7622 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3405 -3.4795 -2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4834 -2.0264 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 -1.8715 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 19 2 0 0 0 0 3 19 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 18 3 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3053333 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 12 9 2 7 8 3 11 5 10 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.2 17 -0.15 18 -0.18 19 0.78 2 -0.57 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.18 29 0.37 3 -0.8 30 0.37 4 0.49 5 -0.14 6 -0.14 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 18 hydrophobe 1 2 acceptor 1 3 donor 5 4 5 6 7 8 rings 6 5 7 9 10 13 14 rings 6 6 8 11 12 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 002E971500000001 > <PUBCHEM_MMFF94_ENERGY> 62.2186 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.608 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18412825815715826675 10906281 52 18265627476418354877 10967382 1 18194130843885004053 11132069 177 18413107234557119803 12293681 160 14883411726775288494 12507560 14 18413951693583622717 12633257 1 18334022679128661483 12644460 14 18116449200209773425 13140716 1 18410860970946190993 13172582 1 18412822503620678300 14178342 30 18200326415966538467 14943834 7 17837199751097787462 15042514 8 17901097530502457128 15442244 35 18335143111204863657 16945 1 18188484683850733909 17349148 13 18342171172723986119 17492 89 18191028009086909019 17804303 29 18340487768650015152 192875 21 18341040900503590917 20511035 2 18118698848471378157 20559304 39 18263085568622017240 20871998 184 18267856190972221476 20905425 154 17906170651119889774 21033648 29 17774141449395853760 21501502 16 18264215875518661945 22112679 90 17910662486805105686 22182313 1 17905615397985116613 23184049 59 18413666915755670138 2334 1 18267312121552894341 23366157 5 17750237083045161428 23402539 116 18339069394460737853 23463225 33 18335425689882446877 23558518 356 16752973658689367388 23559900 14 18195255403683111350 2748010 2 17689163309657882261 335352 9 18262520295550277005 34934 24 18263928911505396260 352729 6 18199760309228413895 465052 167 18260841427067447419 484985 159 15509650875187923682 5104073 3 18336839692570510377 5845 1 8113052167113259359 5939293 188 18409737274130756693 7097593 13 18262512714479390258 7364860 26 18264492965196918696 81228 2 17905349333103027033 84936 31 16772676481640722871 90316 7 18115582630407242040 90525 40 18270690895067753559 > <PUBCHEM_SHAPE_MULTIPOLES> 374.29 6.23 2.95 1.2 1.3 0.5 0.06 -1.42 -2.88 -0.85 1.33 -0.72 -0.69 -0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 833.687 > <PUBCHEM_SHAPE_VOLUME> 198.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM021325: 9-ethynyl-9H-fluoren-1-yl carbamate
