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Showing structure for CHEM009102: 1,2-Diphenoxyethane
7713 -OEChem-10091912183D 30 31 0 0 0 0 0 0 0999 V2000 1.6962 0.6451 0.8988 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 -0.6655 0.8926 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 -0.3518 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 0.3282 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 0.3193 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8849 -0.3239 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3131 -1.0057 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 1.0009 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6523 1.3106 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6561 -1.3057 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 -1.3394 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5154 1.3484 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8632 0.9769 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8647 -0.9580 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2991 -0.3482 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2943 0.3690 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 -0.9974 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7801 -0.9829 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7256 0.9844 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 0.9497 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 -1.8031 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7449 1.7883 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3178 2.3445 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3252 -2.3403 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 -2.3699 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8536 2.3804 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4670 1.7488 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4716 -1.7207 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2427 -0.6078 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2362 0.6393 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7713 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 11 38 49 4 7 50 57 30 56 51 55 6 39 58 20 22 34 9 10 29 19 12 16 27 26 28 8 45 1 52 17 47 53 35 54 23 43 46 14 41 48 42 37 24 2 32 40 21 25 15 3 31 13 33 36 44 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.36 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 0.28 30 0.15 4 0.28 5 0.08 6 0.08 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 6 5 7 9 11 13 15 rings 6 6 8 10 12 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 00001E2100000005 > <PUBCHEM_MMFF94_ENERGY> 55.7727 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 16732985357655511531 10354089 29 8142083161469616014 10670039 82 15141239859274084822 10803635 8 17775000176772724759 11089746 13 17603580850957175712 11128504 68 18260829310468579573 12670546 177 18410856555344822452 13167823 11 18343581849788738607 13668630 136 16988848293080951886 1420 369 14333411150842332141 14251718 22 18272651281186790180 14252887 29 12823303386064195304 14341114 328 8142083173747752614 14366163 111 17821445755400884424 14528608 73 18260828219626020742 14848160 23 15410609263937635222 14849402 71 9510875069977809870 15183329 4 18410573946496745509 15188451 53 11959718374954884725 17834072 33 18411418427282557950 17870717 6 17917997174571557967 1798214 20 17846498127855519842 1813 80 14333132995991451480 18186145 218 17240201044989594200 18222031 100 15770057233324902400 193927 3 15698007365537273425 200 152 17418094308254681579 20300324 65 18412544310579555377 20325693 3 18342174471485547351 20369508 70 17489582377350880744 20432913 95 13326858837437870469 204376 136 14634866444669207529 20645477 56 14996283630258889331 20645477 70 18411985724339449326 20871999 31 18411981377626330507 212847 35 15719388439251035088 221357 26 18408599258258458605 22289505 5 18113900459917306444 22646028 1 15770058332445938448 23402539 116 18410854343484339084 23402655 69 18333735723678663754 23559900 14 17988069088716016697 2767999 5 15864066593837579028 29717793 49 17988650666543740220 3004659 81 18412545371594830354 312425 54 11311784981251460583 314173 85 14836409129084392979 32948 21 18341891861756853480 351380 3 15913610570642252231 42 15 11167945761846018208 465052 167 16773800337200712804 49783359 22 11887954341467219637 542803 24 17749108885256332071 5924683 9 8069730885431023201 633830 44 17822008709396111098 960060 61 18411985758619559870 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 14.51 1.4 1.05 0.04 0.01 -0.02 0.05 -5.88 0 -0.15 -0.01 0 -0.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 669.679 > <PUBCHEM_SHAPE_VOLUME> 178.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009102: 1,2-Diphenoxyethane
