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Showing structure for CHEM026976: N,N-Diethylbenzeneacetamide
17076 -OEChem-09042104473D 31 31 0 0 0 0 0 0 0999 V2000 0.5340 -1.1857 -0.9189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 0.0007 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 -0.7855 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7998 1.0874 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 0.6397 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 -0.2698 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4575 0.3141 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 -1.9579 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 2.3749 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 0.9306 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1050 -0.5962 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 0.6295 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4463 -0.8973 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1233 -0.2844 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9658 -1.1686 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2155 -0.1412 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 1.2522 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 0.8014 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 0.5449 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 1.6838 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 -1.6211 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -2.6174 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5591 -2.5460 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 2.2634 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 2.6894 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2895 3.1812 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 1.6418 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 -1.0809 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 1.1061 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9634 -1.6095 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 -0.5192 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 21 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 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 14 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17076 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 34 35 6 22 33 27 11 5 28 25 19 13 7 21 9 2 20 32 15 24 29 31 30 12 10 23 4 17 3 26 18 8 14 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 2 -0.66 27 0.15 28 0.15 29 0.15 3 0.3 30 0.15 31 0.15 4 0.3 5 0.2 6 0.57 7 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 6 7 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 000042B400000001 > <PUBCHEM_MMFF94_ENERGY> 27.1727 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18334008393645818285 11615757 297 17917716811411076072 12500047 106 17749387040123427587 12932764 1 17675924278851891041 13296908 3 18334858328971089497 14289901 80 18340485668210735761 15219456 202 18335983142277761825 15375462 6 18334860545306297460 18175812 5 18407760339359764501 18186145 218 18040712541712992049 190213 19 15770058311240127223 19026448 4 18186800296582679881 19422 9 16559038194293320029 200 152 17917986149284955431 20201158 50 18411140199623194599 20279233 1 18261391173774104704 20645477 56 17894908508541364125 20645477 70 18343018882760956238 20671657 53 18340209562148853842 20715346 28 18260830431534191016 21501925 9 18202278066217255050 21639500 275 17988352792770437864 22096605 113 18270392918515708400 22169311 21 18261109698881997915 2255824 54 18272092708184897198 22943178 12 18259983803301576193 22959321 4 18342458131756735806 23402539 116 18040709234957173359 23557571 272 17822288028589610293 23559900 14 17967532363630420230 3248919 1 16845296042010337463 3286 77 18409448055491074108 474 4 16556759022632433456 57812782 119 18334292058934127778 6049 1 18259989270663438813 77492 1 16558753433677346241 81539 233 18264209282918150264 9709674 26 18114746048240217707 > <PUBCHEM_SHAPE_MULTIPOLES> 277.26 7.97 1.74 1.03 0.65 0.35 -0.02 -1.2 0.33 -2.21 -0.04 0.4 -0.04 0.91 > <PUBCHEM_SHAPE_SELFOVERLAP> 556.082 > <PUBCHEM_SHAPE_VOLUME> 163.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026976: N,N-Diethylbenzeneacetamide
