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Showing structure for CHEM062998: 2-(2-Butoxyethoxy)ethyl acrylate
81765 -OEChem-09212604273D 35 34 0 0 0 0 0 0 0999 V2000 -2.4254 -0.8821 -0.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -1.4735 0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8386 -0.2890 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1392 1.0798 1.3323 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1372 0.7242 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 -0.1782 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3271 1.5016 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 -1.7453 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -2.4476 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9738 2.3689 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 -2.0757 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 -0.9912 1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 0.7239 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0857 1.3299 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9424 2.3543 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3770 1.4158 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 0.1152 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1529 0.4236 -1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2566 -0.8945 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.1363 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0752 0.8053 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -1.1481 -1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 -2.4844 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 -3.0100 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 -3.1358 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2607 3.0982 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8225 2.9177 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3416 1.7589 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9119 -2.7554 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 -2.6415 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8555 -0.2847 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 -1.4393 1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6508 0.9327 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 2.7988 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3937 2.7736 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 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 14 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 81765 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 11 29 16 35 25 46 39 3 21 5 27 7 26 18 9 23 43 41 2 8 20 13 31 24 33 42 10 28 14 6 45 44 19 12 30 34 38 37 22 17 32 36 40 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.56 11 0.28 12 0.28 13 0.71 14 -0.14 15 -0.3 2 -0.56 3 -0.43 33 0.15 34 0.15 35 0.15 4 -0.57 6 0.28 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 10 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 4 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 00013F6500000001 > <PUBCHEM_MMFF94_ENERGY> 19.5436 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.377 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 9366253062543490040 10378564 45 17846506889836587606 10498660 4 17988924478855676771 122479 349 18408039628203993795 12390115 104 18201167615524235707 12633257 1 15285930228721042669 13887833 79 15410901734225977913 1420 369 8070025584199996673 14251740 57 11819279927522970816 14251764 38 17829038824174281045 14251764 75 18410582794457105033 14774955 27 18337105679731451709 14848178 5 9007060132440096745 15342168 16 18340764837301666079 15342816 4 9871476456335106778 155225 6 18338525144922686489 1768 23 16951988356268127996 17810953 82 18337955576096887013 17834072 32 18411420630796160965 20621476 66 18335142042396349444 20621476 91 15357988914413952049 20645477 70 10519688004256162803 20767249 142 9223223057682914621 23590187 138 18408319995147161749 270888 7 18409730676966057485 312425 83 16486400126709302660 44154327 71 18340202994911665201 57583515 39 9655284922441490129 59682541 52 15553888763474562405 633830 44 18408037412053759622 76465 3 9871754584941514758 8199 26 18336262431131923670 960060 61 13758355587389551552 > <PUBCHEM_SHAPE_MULTIPOLES> 285.22 13.72 3.01 1.18 8.98 0.12 0.06 -15.29 0.55 0.07 -0.27 -0.72 -0.14 -2.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 527.818 > <PUBCHEM_SHAPE_VOLUME> 179.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM062998: 2-(2-Butoxyethoxy)ethyl acrylate
