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Showing structure for CHEM004202: Butyl acrylate
8846 -OEChem-10091907323D 21 20 0 0 0 0 0 0 0999 V2000 -0.4092 0.4051 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 -1.4329 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 0.4233 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2544 -0.4239 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7322 -0.4411 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5026 0.4432 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6187 -0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6749 0.8061 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9618 0.4474 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9722 1.0735 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 1.0960 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 -1.0820 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2838 -1.0662 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -1.0713 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 -1.0826 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5198 1.0730 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5513 1.0937 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3997 -0.1838 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 1.8523 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7368 1.2067 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 -0.5899 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8846 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 39 30 51 40 60 82 29 64 28 69 26 47 34 31 38 79 21 61 56 65 25 49 13 32 54 2 57 71 58 16 68 4 72 43 66 75 15 55 59 83 42 52 50 70 81 37 33 77 48 14 5 17 76 23 74 46 36 12 3 41 44 10 18 9 78 6 63 7 35 73 11 8 62 20 45 80 22 19 67 53 27 24 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.43 19 0.15 2 -0.57 20 0.15 21 0.15 5 0.28 7 0.71 8 -0.14 9 -0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 6 hydrophobe 1 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 0000228E00000001 > <PUBCHEM_MMFF94_ENERGY> 6.9 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18131632274868174728 12932764 1 17095508626336436828 14325111 11 18410574002779810658 17834076 25 17775568632663255040 190213 19 17168147818907006228 20211469 26 10879992453971261320 20279233 1 17846786208629140502 20645477 70 17489032552796761582 20719005 15 18410575088963327458 21293036 1 15841548574204849268 23402539 116 18201148893614054181 3248919 1 14189300408331817220 366044 4 18411418397840512803 > <PUBCHEM_SHAPE_MULTIPOLES> 173.48 8.1 0.98 0.6 3.56 0.19 0 -1.57 0.07 -0.36 0 0.03 -0.01 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 317.152 > <PUBCHEM_SHAPE_VOLUME> 110.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004202: Butyl acrylate