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Showing structure for CHEM062961: (2-Tert-Butoxy-2-oxoethyl)(triphenyl)phosphanium chloride
2733854 -OEChem-09212603463D 53 55 0 0 0 0 0 0 0999 V2000 0.7108 -0.0125 -0.1860 P 0 3 0 0 0 0 0 0 0 0 0 0 -2.8815 -0.5211 -1.6378 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 0.9202 0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5832 -0.1152 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 1.6328 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 -0.3574 -0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 -1.2206 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 0.1743 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2415 -0.3420 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2363 2.6874 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 -0.2997 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4768 -0.8802 2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 1.8479 1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2862 -0.6814 -2.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8961 -2.4938 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 3.9786 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6572 -0.5706 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 -1.8287 3.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 3.1389 2.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 -0.9524 -2.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 -3.4423 1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5961 1.1383 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1079 -1.1882 -2.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3914 -0.8098 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 4.2043 1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6901 -0.8969 -2.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 -3.1097 3.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 -1.1444 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 0.5589 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0834 2.5432 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -0.0504 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 0.0978 2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5029 1.0401 2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 -0.7371 -2.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 -2.7761 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1285 4.8090 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5800 -0.5286 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 -1.5719 3.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 3.3161 3.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5307 -1.2073 -4.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0332 -4.4410 1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2004 1.7735 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6838 1.2748 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2302 1.5455 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8223 -2.2449 -2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9664 -0.8860 -3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1719 -1.1033 -1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8925 -1.7739 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4505 -0.9352 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9877 -0.1189 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 5.2101 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6386 -1.1083 -2.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4389 -3.8489 3.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 8 2 0 0 0 0 4 8 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 11 2 0 0 0 0 6 14 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 13 19 2 0 0 0 0 13 33 1 0 0 0 0 14 20 2 0 0 0 0 14 34 1 0 0 0 0 15 21 2 0 0 0 0 15 35 1 0 0 0 0 16 25 2 0 0 0 0 16 36 1 0 0 0 0 17 26 2 0 0 0 0 17 37 1 0 0 0 0 18 27 2 0 0 0 0 18 38 1 0 0 0 0 19 25 1 0 0 0 0 19 39 1 0 0 0 0 20 26 1 0 0 0 0 20 40 1 0 0 0 0 21 27 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M CHG 1 1 1 M END > <PUBCHEM_COMPOUND_CID> 2733854 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 14 16 17 12 10 2 15 4 7 13 3 6 5 18 9 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 0.42 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 -0.43 20 -0.15 21 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.06 40 0.15 41 0.15 5 -0.14 51 0.15 52 0.15 53 0.15 6 -0.14 7 -0.14 8 0.66 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 3 acceptor 4 9 22 23 24 hydrophobe 6 5 10 13 16 19 25 rings 6 6 11 14 17 20 26 rings 6 7 12 15 18 21 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 0029B71E00000001 > <PUBCHEM_MMFF94_ENERGY> 68.8957 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18041548201215948095 10906281 52 18268710687738566440 11421498 54 17896320221115195501 11443803 9 17190965752338984688 11578080 2 17538034697464228028 12293681 160 18335144150655326096 12788726 201 17908418053008051921 13149001 5 18191597543050276898 133893 2 17414180188910613860 14943834 7 17541660513218627856 15775530 1 17760098697291751096 1813 80 17846781797370595692 19319366 153 17827088307636207105 20600515 1 18262532476146275352 20602899 9 17677915477604743350 22907989 373 17829374325501656558 229495 10 15508064576261642884 23352939 185 17131837568829455284 23419403 2 17905356226261526859 23559900 14 17560784564496391479 238 59 17984707988991378797 239999 70 18126263463143876303 266924 1 17902230005666554814 266924 78 17198003051388560758 3493558 16 16486976172033594360 376196 1 17549509235625351057 469060 322 17488200231195005230 484985 159 15262311366511410286 497634 4 15768952156041782452 70251023 43 17916321467432805766 81228 2 18124907602092971272 9981440 41 17049622926470795801 > <PUBCHEM_SHAPE_MULTIPOLES> 547.76 7.46 4.26 3.41 4.9 3.68 -0.83 -2.78 8.91 -0.97 -4.54 -0.67 -1.96 1.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 1151.643 > <PUBCHEM_SHAPE_VOLUME> 307.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM062961: (2-Tert-Butoxy-2-oxoethyl)(triphenyl)phosphanium chloride
