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Showing structure for CHEM015110: Phosphine oxide, triphenyl-
13097 -OEChem-10091910473D 35 37 0 0 0 0 0 0 0999 V2000 -0.0232 -0.0198 0.9094 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -0.0324 2.4379 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 -0.4953 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 -1.1487 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 1.6322 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 -1.1158 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8495 -0.8440 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 2.2795 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 -0.2505 1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 -2.2813 0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 2.1969 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 -1.4914 -1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8188 -1.7178 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 3.5582 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0035 -0.6262 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 -3.1551 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 3.4755 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 -1.2467 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1421 -2.8733 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9901 4.1561 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -1.3072 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 0.0380 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4738 1.8457 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6864 0.2361 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 -2.5068 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2747 1.6697 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0363 -1.9717 -2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3182 -1.5010 -2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 4.0886 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8978 -0.4343 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 -4.0557 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8274 3.9414 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0783 -1.5382 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 -3.5545 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 5.1518 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 9 15 2 0 0 0 0 9 24 1 0 0 0 0 10 16 2 0 0 0 0 10 25 1 0 0 0 0 11 17 2 0 0 0 0 11 26 1 0 0 0 0 12 18 2 0 0 0 0 12 27 1 0 0 0 0 13 19 2 0 0 0 0 13 28 1 0 0 0 0 14 20 2 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13097 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 1.12 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 -0.7 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.14 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.14 5 -0.14 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 6 3 6 9 12 15 18 rings 6 4 7 10 13 16 19 rings 6 5 8 11 14 17 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0000332900000001 > <PUBCHEM_MMFF94_ENERGY> 47.6568 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 17915442922791942288 11833330 49 18048028580325256656 12054548 360 18266743480525030756 12553582 1 18339364050339418431 12643181 29 16395222713077051326 12714826 92 17912643505926427098 12788726 201 17757278084820803043 133893 2 18270119144715890415 13681431 1 18411696612356563371 13911987 19 17898602940630599206 13931106 250 17764863594102825126 14004458 79 18051696538193679550 14817 1 15880189617577861722 14840074 17 17976788164689163104 15502722 9 18195532721083733351 15906896 17 17397279238886378475 17818456 19 17774735151953515113 1813 80 18271537385677129991 18785283 64 18046359779403946851 20361792 2 18341608170851668895 20600515 1 17702114572832066231 20602899 9 17263305310515534944 21285901 2 17625541181955435549 21304303 282 16819355019774441788 21421566 26 18056775229815945918 21524375 3 17250881924528295617 2255824 54 18341049734834918759 22907989 373 17692547614985058998 23419403 2 17172880134612793366 23557571 272 17909812259664378810 23598288 3 17541392236539742338 23598291 2 18200890525450411611 298252 57 17471277926235151993 3060560 45 17977650232468993132 3091708 16 9213475873864331104 352729 6 17617945072166683409 4409770 3 17690278209984434479 474 4 18122340448230954657 6138700 20 18340209708742393852 7164475 11 17903643982010456654 7364860 26 18270964673288898719 81228 2 18052811451637346155 90316 7 18125163723366011307 > <PUBCHEM_SHAPE_MULTIPOLES> 409.57 5.31 5.08 1.47 4.87 5.24 -0.28 -4.98 1.06 -4.81 1.08 0.11 -0.37 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 874.878 > <PUBCHEM_SHAPE_VOLUME> 225.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM015110: Phosphine oxide, triphenyl-
