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Showing structure for T3D2215: 1-Chlorodibenzofuran
55293 -OEChem-10201908213D 21 23 0 0 0 0 0 0 0999 V2000 -1.4512 2.8059 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 -1.8328 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6459 0.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2776 -0.9274 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 1.1273 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 1.4413 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 -1.6806 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 -1.2383 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0361 0.6007 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 1.1596 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2533 -0.7791 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5228 -0.1575 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3605 2.4761 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3457 -2.7522 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9893 -2.2628 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8958 1.2673 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 1.9798 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 -1.1599 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5935 -0.3465 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 55293 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.28 20 0.15 21 0.15 5 0.14 6 0.14 7 0.18 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 5 2 3 4 5 6 rings 6 3 5 7 9 11 13 rings 6 4 6 8 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000D7FD00000001 > <PUBCHEM_MMFF94_ENERGY> 30.9003 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18411978057363760168 10922523 26 18202004283316020542 10967382 1 18266459982512955719 11132069 177 18341608243585979513 12032990 46 18337397152965071107 12491281 212 18337121063713611688 13140716 1 18338236067246116083 13380535 76 18411134714754863287 14144814 61 18410292501785311594 14325111 11 18410575101906303584 14614273 12 18188765055268919109 14790565 3 15018818521209128323 15196674 1 18410574006642163845 15442244 35 18193554472116545786 15536298 74 18343021103775752806 15775835 57 18412552010870231200 16945 1 18338798909857145959 17804303 29 18412267203457756750 17844478 74 18334023799809111953 18186145 218 18272376334528759876 193761 8 18050568443537462279 19591789 44 15892797545878685798 19973954 147 18410857637803337340 200 152 18131339830808734543 20510252 161 18342739606733661241 21267235 1 18410302431554897731 21501502 16 18410856529659434072 2334 1 18266460008398856007 23402539 116 18271796956552337031 23402655 69 18341881958379764893 23463225 33 18408040719209478676 23559900 14 17910959046562152062 238 59 16093438699716761845 2748010 2 18267583687802292927 335352 9 18122624950848295060 353137 74 18408598141571781585 5104073 3 18410573993751949226 528886 8 18411695512786978282 53812653 166 18271520987670913280 7364860 26 18342175514793893830 8809292 202 18261397766538770370 > <PUBCHEM_SHAPE_MULTIPOLES> 284.11 5.32 2.3 0.61 1.32 0.96 0 -0.14 0 -0.82 0 -0.01 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 636.641 > <PUBCHEM_SHAPE_VOLUME> 152.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2215: 1-Chlorodibenzofuran