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Showing structure for CHEM020570: Dibutyl butylphosphonate
6539 -OEChem-10091914583D 43 42 0 0 0 0 0 0 0999 V2000 0.0262 0.5828 0.9661 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 -0.5216 1.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 -0.1987 0.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 1.2592 2.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4891 1.7308 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 2.4903 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 3.4065 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4663 -1.3117 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.4230 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 -2.5511 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5582 -0.5171 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5821 -3.4593 -0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9602 0.0849 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 4.1734 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2961 -4.7165 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9662 -0.8746 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 2.4463 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6116 1.1753 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5668 1.7746 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 3.0776 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3846 2.8136 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4048 4.1191 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0888 -0.7195 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 -1.6007 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 1.3647 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8524 0.6412 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1247 -2.2479 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6048 -3.0969 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5656 -1.4714 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -0.7534 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 -2.9196 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 -3.7458 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9529 1.0183 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2798 0.3335 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2971 3.4886 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3111 4.8015 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 4.8221 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2249 -4.4676 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5477 -5.3516 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6635 -5.2966 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6929 -1.1213 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9629 -0.4226 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0221 -1.8056 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 14 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 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6539 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 123 80 37 102 107 82 90 68 52 57 85 48 9 111 55 101 61 114 64 87 43 99 83 116 98 49 106 73 38 94 44 95 81 24 7 41 71 93 109 26 84 31 115 4 72 39 56 75 63 54 50 35 13 27 113 60 29 117 121 25 51 79 86 2 32 76 97 6 40 45 119 19 34 36 53 69 104 112 58 11 108 42 78 10 16 118 100 23 65 92 5 22 28 105 21 103 77 120 88 20 46 33 91 110 66 70 14 30 67 12 59 17 18 122 62 74 47 89 15 3 8 96 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 1.24 2 -0.55 3 -0.55 4 -0.7 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 14 hydrophobe 1 15 hydrophobe 1 16 hydrophobe 1 4 acceptor > <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> 0000198B00000001 > <PUBCHEM_MMFF94_ENERGY> -2.6081 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 12788726 201 18260822700667139139 14004458 79 18337121158276719533 14251757 5 18335974342264254351 15806764 133 17611442509694508295 167882 2 17614285468305225674 17539 30 18410569617291134599 20388580 30 17836652189965162895 20602899 9 18054791680632280816 20671657 53 17979642556281717855 20871999 31 18340476764559369749 21426921 1 18409451392949655822 22620623 9 18411418410345405292 23557571 272 18046608260579312368 23598288 3 18115328725062669548 298252 57 17898292705993873896 3057174 1 17832130637532140799 458136 41 17763459518208173689 57003041 14 18129662031625023176 57262259 84 18338795718881055183 58779409 8 18337946784029650885 59755656 520 17985279481777241776 > <PUBCHEM_SHAPE_MULTIPOLES> 315.51 8.85 6.06 1.25 17.92 2.15 -0.5 2.88 4.01 -13.92 2.42 0.01 -0.48 0.94 > <PUBCHEM_SHAPE_SELFOVERLAP> 556.391 > <PUBCHEM_SHAPE_VOLUME> 206.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020570: Dibutyl butylphosphonate
