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Showing structure for CHEM010190: Oxirane, 2,2'-[1,4-cyclohexanediylbis(methyleneoxymethylene)]bis-
61718 -OEChem-10091913083D 42 44 0 1 0 0 0 0 0999 V2000 3.5670 0.0742 -0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5669 0.0745 0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9790 1.2560 -0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9791 1.2559 0.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 -1.0742 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4838 -1.0742 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -2.3369 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7021 0.1882 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -2.3364 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 0.1889 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 -1.0749 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 -1.0739 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5630 1.3906 -0.2027 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5630 1.3909 0.2022 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8692 0.1432 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8686 0.1444 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1928 1.4329 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1941 1.4309 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 -1.0593 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 -1.0613 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 -2.4127 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2407 -3.2282 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 1.0864 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 0.2621 -1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 -2.4105 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2408 -3.2282 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2291 1.0865 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 0.2652 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 -1.0637 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4162 -1.9752 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 -1.0610 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 -1.9748 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 2.3069 -0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1804 2.3079 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7954 0.1936 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4396 -0.7518 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 0.1966 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4391 -0.7511 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 2.3889 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.5796 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0766 0.5766 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2583 2.3861 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61718 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 15 8 9 5 16 2 12 17 11 7 10 14 6 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.56 11 0.28 12 0.28 13 -0.05 14 -0.05 15 0.38 16 0.38 17 -0.05 18 -0.05 2 -0.56 3 -0.3 33 0.1 34 0.1 39 0.1 4 -0.3 40 0.1 41 0.1 42 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0000F11600000001 > <PUBCHEM_MMFF94_ENERGY> 31.2234 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.374 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17749114408616241593 117890 112 18409730677366451304 12403259 118 17822865289294765127 14123256 34 9655576326802392341 14350574 20 10015864275633181642 14598715 104 18261943086153023573 14729087 3 18409445894869719120 15048467 5 18410575084663247808 16079462 125 18410570686616821153 1768 4 18342468066644119009 18222031 100 13326853314300221666 19427546 20 18200026378284340079 20281389 69 18187365406936449005 20554085 129 17845920889063344314 20621476 21 10231749007450008069 21150785 3 16630522947163362357 22224240 67 18186239528963365859 22288116 15 17346027983086305263 22765269 38 18408602539802772583 23402539 116 18272087253544847902 23402655 69 18271524196481111519 2748736 6 18410571790423792996 2767999 5 18411136939400125573 2916195 48 18411702114220342475 293599 30 18411140242261540270 300161 21 18411136935105145295 312425 54 16081088173189942249 33382 64 11963380848155377324 34934 24 18410572889940598090 351380 3 9295288322179206657 4340502 62 16587744217996120978 5104073 3 18114189596946894619 5283384 27 18114173117331290413 53917941 68 18342171206794185119 543368 44 18272089367096155137 59682541 52 17417827106361592572 636775 8 9007065699425010352 77188 2 17472980597385453482 8863177 126 10375568422529172165 > <PUBCHEM_SHAPE_MULTIPOLES> 346.95 18.19 2.13 0.88 0.01 0.81 0 -16.62 0 0 0 0 -0.17 1.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 684.2 > <PUBCHEM_SHAPE_VOLUME> 206.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM010190: Oxirane, 2,2'-[1,4-cyclohexanediylbis(methyleneoxymethylene)]bis-
