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Showing structure for CDB006068 (4-Hydroxy-6-n-pentylbenzofuran)
187893 -OEChem-12282222283D 31 32 0 0 0 0 0 0 0999 V2000 -2.7158 1.9788 0.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 -2.6746 0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 -0.0219 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6147 -0.1583 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 0.0762 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1671 -0.1816 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 0.2368 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 1.0223 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 -1.4034 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 0.9307 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 -0.2651 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7732 -1.4634 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4465 0.3736 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8306 0.0903 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 1.4596 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 -0.8793 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3438 0.8707 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 -1.0699 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 0.6678 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3274 -0.8234 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 0.9316 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9072 -0.6292 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7187 1.1236 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 1.9781 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1418 -2.3257 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5783 1.2515 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1023 0.4857 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7701 -0.5109 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6352 -0.5678 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6983 2.1774 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 -2.5303 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 2 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 187893 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 29 20 14 13 26 22 4 19 5 11 16 21 3 24 17 15 2 12 6 28 23 9 18 25 27 10 8 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.28 10 0.14 12 0.08 14 -0.15 15 -0.01 2 -0.53 24 0.15 25 0.15 29 0.15 30 0.15 31 0.45 4 0.14 6 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 13 hydrophobe 1 2 donor 4 3 4 5 7 hydrophobe 5 1 10 11 14 15 rings 6 6 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0002DDF500000001 > <PUBCHEM_MMFF94_ENERGY> 17.9281 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.549 > <PUBCHEM_SHAPE_FINGERPRINT> 10912923 1 17894626003030653288 11128504 68 11959720595436782202 11132069 177 18409737239654571188 11315181 36 18187641457865116100 12119455 92 17346877823695864364 12236239 1 17603307068177039556 12251169 10 18334296470023900404 13140716 1 18193851555236226499 13214271 11 18201998850087296164 14251718 22 8790880792612605626 14420673 8 18191867817554990554 15042514 8 18264215866918704163 15219456 202 18131078086711549142 16945 1 18337129911947511199 1813 80 16443633398545843070 187816 3 11743832560585000493 19050596 39 18114464539441526756 19784866 170 18342460331428773070 200 152 13984660352284684116 20510252 161 18270968921117407065 20645477 56 18413672396302770844 20645477 70 16630253498564332758 21637258 2 15068913004972161169 21650355 55 18336265746820146429 22926399 37 15554727767780984818 23402539 116 18412257359640667079 23500284 214 18130793325873665313 23559900 14 18198083416709960238 2748010 2 17979368765602321343 3545911 37 18343304747805809110 5104073 3 18267032660741746851 57265010 4 18408322207081751362 573450 72 18260823822054302330 5924683 9 18270674384934379974 90316 7 17894910698421050860 > <PUBCHEM_SHAPE_MULTIPOLES> 296.95 10.63 1.74 0.84 18.86 0.67 0.04 -2.94 -3.32 -2.39 -0.14 0.34 -0.01 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 625.147 > <PUBCHEM_SHAPE_VOLUME> 170 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006068 (4-Hydroxy-6-n-pentylbenzofuran)
