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Showing structure for CHEM008207: Difenoxuron
26576 -OEChem-10091916383D 39 40 0 0 0 0 0 0 0999 V2000 1.6531 1.9034 0.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5764 -1.8099 -0.6642 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 -1.7583 0.7752 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6285 0.3432 -0.2228 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5972 -0.9479 -0.1232 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 0.7425 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 1.5201 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 1.9721 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 -0.1078 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 2.3641 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 0.2842 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 0.9714 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2230 -0.8495 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 0.2088 -0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6944 0.8259 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -0.8927 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 -0.7313 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 -0.1141 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3878 -2.1261 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3143 0.1252 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6442 -1.9232 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 2.6369 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6417 -1.0744 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2168 3.3279 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 -0.3821 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1993 1.0274 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 0.3318 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 1.4314 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 -1.3315 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4911 -0.1878 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7921 -2.5518 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2064 -1.8263 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7802 -2.8809 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3691 -0.1381 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8711 0.2827 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2483 1.0434 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3219 -2.6981 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2846 -2.2572 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2235 -0.9959 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 13 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 26 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 26576 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 12 15 3 9 2 19 21 8 6 11 14 5 18 17 22 13 4 20 16 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.17 10 -0.15 11 -0.15 12 0.08 13 0.69 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.3 2 -0.36 20 0.3 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.55 5 -0.66 6 0.12 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 6 12 14 15 16 17 18 rings 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000067D000000001 > <PUBCHEM_MMFF94_ENERGY> 83.3817 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 11239995668224919279 106641 1 12751227130340567159 11724838 91 10735865175963452385 11796584 16 17967530207208970851 11858739 19 18413385449659024877 12403259 118 14908190741683030339 12596602 18 14189577438091645711 12633257 1 15984814961111208036 12760667 363 18413389817645974755 12892183 10 15266795307709228592 12954195 1 18261949631888664365 13402501 40 18412827983999565238 13533116 47 17917429873357512080 13685833 64 18343021086421881898 13862211 1 18410575102291672315 13955234 65 18057039335876918000 14123256 34 18411426111011127671 14216079 64 18412825776940081103 14251752 14 17676196941114834045 14294032 229 17170385205513061317 14341114 328 14907895002977588380 14528608 73 12179841736474488177 14848160 23 18342454854997336855 15183329 4 16443060591288906335 15510800 12 18200609037194037646 1813 80 18187085087290539421 19141452 34 18059292175430819479 193927 3 18342470243532810024 19784866 240 18412550898515983937 20028762 73 17775283867810954422 20374829 77 18408041810247313869 20403669 9 18413111658020286215 20645477 70 18337389451888184369 21267235 1 18333735736816773451 21279426 13 18260820510845617605 21315764 119 17458061526197710887 21623969 137 17704071781039528654 21637258 2 17917987283098286295 21682296 61 18201444644740556591 23402655 69 12829492549812255592 23522609 53 18122661372214280073 23559900 14 18260828253896484448 2838139 119 11458703962601513550 2871803 45 18260546723269315306 293599 30 8790879683888648476 29717793 49 17603871087667040478 3004659 81 17894911840960900670 3472631 163 9367336042498719690 4340502 62 14692574320800144894 465052 167 18343306997651455638 5104073 3 17988359278719506320 5207 123 18410858767564450117 559249 180 18411981317808128409 56616090 284 18040720264021739121 5718773 13 18339077086900892690 59682541 35 18130776868746014666 59755656 215 18187642470808095771 59755656 520 18049441448842149565 6138700 20 18408040698020083011 636775 8 18057897853713060774 76465 3 18410577271144440924 77188 2 18413389860338334832 7808743 9 10015571797124254054 8988823 20 17346313846960715040 960060 61 17822015349404871236 > <PUBCHEM_SHAPE_MULTIPOLES> 404.6 16.05 2.24 0.98 5.78 0.08 0.08 -13.38 1.03 0.29 0.01 -0.57 -0.03 1.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 856.454 > <PUBCHEM_SHAPE_VOLUME> 226.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008207: Difenoxuron
