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Showing structure for CHEM019034: Alibendol
71916 -OEChem-10091913503D 35 35 0 0 0 0 0 0 0999 V2000 2.4718 -2.3826 -0.8875 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 -2.6424 -0.5216 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3146 -1.6304 0.8278 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3293 1.5305 -1.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 0.6508 0.4789 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 0.8874 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -0.4220 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 0.7624 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 -1.4814 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 2.1527 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3944 -0.1720 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 -1.3563 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -0.5308 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9708 0.7100 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4142 3.1535 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7052 0.4994 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 -3.3294 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 3.6005 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 1.5927 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 2.6181 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3657 1.9233 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -0.0797 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1888 1.7030 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 -0.0478 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0867 1.5164 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7871 0.5473 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4494 -0.4660 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 3.5435 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 -2.5558 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 -3.8198 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 -2.8408 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5564 -4.0889 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 4.3284 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 3.2505 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8154 1.3753 -2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 29 1 0 0 0 0 3 13 2 0 0 0 0 4 16 1 0 0 0 0 4 35 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 25 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71916 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 43 40 50 16 23 12 27 29 49 14 33 17 47 39 4 36 44 21 26 22 28 18 32 45 6 31 11 25 8 13 20 35 37 48 7 34 10 24 30 46 15 41 1 19 38 42 9 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 10 0.28 11 -0.15 12 0.08 13 0.54 14 0.3 15 -0.29 16 0.28 17 0.28 18 -0.3 19 0.15 2 -0.53 22 0.15 25 0.37 28 0.15 29 0.45 3 -0.57 33 0.15 34 0.15 35 0.4 4 -0.68 5 -0.73 6 -0.14 7 0.09 8 -0.15 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 18 hydrophobe 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 donor 6 6 7 8 9 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 7 > <PUBCHEM_CONFORMER_ID> 000118EC00000002 > <PUBCHEM_MMFF94_ENERGY> 48.7876 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.6 > <PUBCHEM_SHAPE_FINGERPRINT> 12173636 292 17764307645136124004 12730499 353 18339933718058722393 13134695 92 18193276295337121526 13899415 180 18051675660305062118 14250199 8 18341612560645498129 14508225 48 17981054011900862070 14648413 74 18410301314921209130 15042514 8 17113827847671364002 15848700 24 17985262972060326662 167882 2 18410858780676120708 16945 1 18342468053474282538 17134986 127 18266745868875279884 17539 30 17259345471265220110 18186145 218 18263924350529300065 18785283 64 18337403676914541689 20645477 70 18202006512351481319 20671657 53 18126287432813055219 21524375 3 17975695301132521512 21639500 275 18343294856211445665 221490 88 18412830192166656243 2255824 54 18342461400269299407 22892500 29 18335977554672970615 23114952 82 18409166606110535653 23366157 5 18334015012359200586 23402539 116 17840020737163071983 23557571 272 17530976816957112889 23559900 14 18341889675650083642 2748010 2 18339935908149483195 3071541 12 18340781385414882064 3091708 16 8823675929786357138 5281201 14 18337389336551873557 7364860 26 18342463634000108888 7471813 234 17630872825244244793 81228 2 17478634316534660866 81539 233 18338234976498703784 > <PUBCHEM_SHAPE_MULTIPOLES> 341.97 7.36 4.08 1 8.67 0.2 -0.11 -4.67 -1.72 -6.01 -0.97 0.43 -0.31 0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 700.177 > <PUBCHEM_SHAPE_VOLUME> 197.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019034: Alibendol
