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Showing structure for CHEM045402: diphenyl methylphosphonate
82027 -OEChem-10101916233D 30 31 0 0 0 0 0 0 0999 V2000 0.0029 1.3128 -0.1308 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 1.2150 0.6162 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 -0.0337 0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 1.5476 -1.6113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 2.6209 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4297 0.3487 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 -0.3001 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 -0.5488 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7913 0.2462 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6258 0.3593 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 -1.1171 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2794 -1.4357 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1511 -0.0269 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 -0.5278 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0946 -1.3901 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4753 -1.4253 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 -0.8449 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8333 2.7743 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2637 3.5599 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 2.3884 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3412 -0.6056 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 0.8779 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7664 1.0563 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -1.5438 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1439 -2.1372 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 0.3955 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5796 -0.5198 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6020 -2.0272 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2713 -2.1166 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 -1.0579 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 18 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 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 10 14 2 0 0 0 0 10 23 1 0 0 0 0 11 15 2 0 0 0 0 11 24 1 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 82027 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 14 21 19 20 28 12 23 17 29 4 3 30 9 13 26 2 10 5 11 8 27 18 6 15 16 25 32 7 31 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 1.24 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.35 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 -0.35 30 0.15 4 -0.7 6 0.08 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 4 acceptor 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0001406B00000001 > <PUBCHEM_MMFF94_ENERGY> 43.9283 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11046707 91 18341892987307063363 11089746 13 8790591599474734126 11578080 2 18263626459476577605 12236239 1 18408329877634755543 12553582 1 18412821387077082235 12633257 1 16702027512780637019 12892183 10 16128379246258367506 13533116 47 18125999610586857115 13675066 3 15985387776261610253 14251764 38 10950681122132683211 14576447 43 18113901542249012690 14787075 74 18338799035118436672 15188451 53 16844995910408168271 15342816 4 18410015437945891862 15375462 189 18409168805122793344 17804303 29 17989488537147998099 1798214 20 18186517708972251118 1813 80 18335432248197242764 18186145 218 14634874123749056740 18222031 100 18059567009923606981 18915474 69 18334858329187731054 200 152 17822009779248896058 20281475 54 18408318861101689674 20291156 8 18412262839391162929 20671657 53 18409165541079887397 20871999 31 17168136815538475917 21250096 35 18410572877139585651 2255824 54 18265617765254393532 22646028 1 18335419058447732098 22646028 28 18409446985770209355 22950370 63 18342745100313207142 232386 152 18059298759478378181 23402539 116 17967813804236816938 235170 7 15791728585675250259 23559900 14 17345773875335392228 23622692 88 18202570553796210657 2871803 45 17458343014006218506 314194 84 18335424586039273243 351380 180 13470690321765805595 351380 3 18410295817500486283 4028521 119 12901543542227129655 4325135 7 18341893026595018644 465052 167 18339369672952548039 5104073 3 17845099648482480435 5281201 14 15719395014450599526 602551 16 17775563161012518518 633830 44 10375880696331064889 83771 10 18408040706134861117 8863177 126 18045512065188938075 > <PUBCHEM_SHAPE_MULTIPOLES> 336.09 10.14 1.87 1.24 0.3 0.97 0.15 -5.74 -0.55 0.03 -0.15 -0.21 0 -1.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 695.691 > <PUBCHEM_SHAPE_VOLUME> 191.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045402: diphenyl methylphosphonate
