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Showing structure for CHEM009362: Dibutylamine
8148 -OEChem-10091909503D 28 27 0 0 0 0 0 0 0999 V2000 -0.0008 -0.3329 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2002 0.4938 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 0.4930 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4497 -0.3853 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 -0.3856 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 0.4627 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7216 0.4626 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9703 -0.4045 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9703 -0.4039 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 1.1339 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 1.1450 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 1.1469 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 1.1308 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 -1.0462 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 -1.0285 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4358 -1.0523 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4561 -1.0229 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -0.9357 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7291 1.1389 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 1.0862 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 1.1440 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7364 1.0808 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8676 0.2222 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9954 -1.0161 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 -1.0726 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8673 0.2228 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 -1.0099 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0042 -1.0774 0.8542 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 18 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 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 8 1 0 0 0 0 6 19 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 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8148 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 73 91 59 25 57 12 95 38 70 11 84 46 60 81 4 43 82 23 31 65 2 83 93 71 7 72 88 27 89 28 64 63 29 75 36 35 61 8 78 62 90 24 67 68 5 77 22 17 74 21 80 6 92 19 33 76 58 20 16 87 66 37 45 52 26 41 79 85 14 94 47 69 51 39 10 40 13 18 50 9 15 34 53 86 3 55 56 32 44 49 48 54 42 30 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.9 18 0.36 2 0.27 3 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 1 1 donor 1 8 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> 00001FD400000001 > <PUBCHEM_MMFF94_ENERGY> -8.9 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18410575088958059200 14123238 8 18409730668338712349 17834072 33 18340769346289333013 17834076 25 18410293609686368262 20645477 70 18270401581781509198 20719005 15 18410855464438966338 20767249 13 18410572885639849347 22485316 2 18410571786128429451 23402539 116 18131345307076757149 366044 4 18409166618911106306 42788 4 18410573985151529093 > <PUBCHEM_SHAPE_MULTIPOLES> 180.23 11.11 0.79 0.61 0 0.02 0 -1.28 0.05 0 0 0 0 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 311.322 > <PUBCHEM_SHAPE_VOLUME> 120.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009362: Dibutylamine
