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Showing structure for CHEM044800: (2-(1,3-dioxolan-2-yl)ethyl)triphenylphosphonium
2733835 -OEChem-10101915583D 50 53 0 0 0 0 0 0 0999 V2000 0.5715 -0.0531 0.1080 P 0 3 0 0 0 0 0 0 0 0 0 0 -3.6378 -1.0485 1.6995 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4446 1.0216 0.9393 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 -0.2123 1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1206 0.4843 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 -0.7551 -1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 -0.9380 0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 1.6771 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3253 0.3395 1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 -1.7629 -1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 -1.0145 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3469 2.4311 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8150 -0.2894 -2.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 -1.5451 2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 2.2599 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8828 -1.2299 1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5356 0.1216 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0956 -2.3138 -2.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1816 -1.7092 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 3.7893 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 -0.8402 -3.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7399 -2.2395 2.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 3.6182 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 -1.8524 -3.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9830 -2.3216 2.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 4.3829 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6493 0.2344 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 -1.2710 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9203 1.5506 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3697 0.0937 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1249 0.7757 2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 -2.1563 -0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3015 -0.5375 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 2.0022 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5858 0.4722 -2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 -1.5018 2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.6854 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4637 -2.0288 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6677 -1.4981 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3076 0.2873 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9570 0.2952 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 -3.1058 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1498 -1.7721 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 4.3869 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0062 -0.4869 -4.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 -2.7158 3.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8363 4.0814 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 -2.2835 -4.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 -2.8619 2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 5.4411 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 9 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 31 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 11 19 1 0 0 0 0 11 33 1 0 0 0 0 12 20 1 0 0 0 0 12 34 1 0 0 0 0 13 21 2 0 0 0 0 13 35 1 0 0 0 0 14 22 2 0 0 0 0 14 36 1 0 0 0 0 15 23 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 24 2 0 0 0 0 18 42 1 0 0 0 0 19 25 2 0 0 0 0 19 43 1 0 0 0 0 20 26 2 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M CHG 1 1 1 M END > <PUBCHEM_COMPOUND_CID> 2733835 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 9 10 5 6 3 2 4 7 > <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 0.28 17 0.28 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.56 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 6 -0.14 7 -0.14 8 -0.14 9 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 5 2 3 9 16 17 rings 6 6 10 13 18 21 24 rings 6 7 11 14 19 22 25 rings 6 8 12 15 20 23 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 0029B70B00000001 > <PUBCHEM_MMFF94_ENERGY> 61.3232 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.489 > <PUBCHEM_SHAPE_FINGERPRINT> 10756046 70 18201432627294961508 107951 10 17397579826763378060 11443803 9 17556594458094251985 11578080 2 17168409494190218332 11582403 64 17695650814486972976 12788726 201 17753052687694974266 13134695 92 18041002825720166705 133893 2 17831539366875735536 13583140 156 18261105339938377479 15878777 1 8343549214819869860 17980427 23 18272367525904602065 17980427 26 18118682364518933876 18681886 176 17702963537442838505 20600515 1 18268160755387199737 21033648 29 17130411411594897195 21756936 100 17255975991838751324 229495 10 18192412268614373165 23419403 2 17459165478504665910 23559900 14 17416151407664911771 23598288 3 17903903471376139666 244849 19 17532907542063775957 25222932 49 17474119069352571035 266924 1 17769640233390773310 266924 78 17901081316520938510 3380486 145 17767357454495525592 394222 165 18127425650680984785 469060 322 17909790363341114663 484985 159 16668505327200345922 497634 4 17099187399661245330 57527573 199 17616239287683446781 57527585 103 16956151961704230848 81228 2 17411004623425764214 9999458 23 17970077844475570552 > <PUBCHEM_SHAPE_MULTIPOLES> 527.18 7.12 4.31 3.75 9.2 5.99 4.09 -3.22 -7.82 -4.07 0.75 0.19 -3.56 -2.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 1115.62 > <PUBCHEM_SHAPE_VOLUME> 292.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044800: (2-(1,3-dioxolan-2-yl)ethyl)triphenylphosphonium
