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Showing structure for CHEM016328: 3-Hydroxy-4-butyrophenetidide
14130 -OEChem-10131908473D 33 33 0 1 0 0 0 0 0999 V2000 4.7149 -1.1507 0.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2090 -0.4647 -0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 -1.2508 -0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 0.8229 -0.0475 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8066 -0.1705 -0.0866 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5726 0.7290 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2633 -0.0398 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 0.4948 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0844 0.6328 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1433 1.4970 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 -0.8222 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -0.1489 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4978 1.1729 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9225 -1.1465 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1147 0.3418 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3118 -0.4971 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8442 -0.6993 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 1.4919 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 1.2390 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0871 1.1309 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9563 -0.0299 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2065 1.3897 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 1.8082 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 2.5303 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 -1.6492 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 1.9833 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2215 -2.1775 -0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6872 -0.6868 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6574 0.7160 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4408 1.1868 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0340 0.0940 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8090 -0.9000 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9998 -1.3544 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 28 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 7 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14130 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 33 38 14 17 20 2 29 28 10 21 32 19 8 34 23 27 35 16 37 25 7 36 18 9 30 11 22 31 12 15 24 3 26 5 6 4 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.68 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 0.28 2 -0.36 23 0.37 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 3 -0.57 4 -0.55 5 0.28 6 0.06 7 0.57 8 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 6 8 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000373200000001 > <PUBCHEM_MMFF94_ENERGY> 43.9812 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.451 > <PUBCHEM_SHAPE_FINGERPRINT> 10968037 39 18409449210584147012 11287383 113 16660649582601266036 117890 112 15267350604400154899 12236239 1 18040152902994668116 12390115 104 17702118992633560681 12815109 37 18413388743556023580 12916748 109 18409732846451607812 13533116 47 18114176402933987506 13551218 46 18340485560610219638 13862211 1 18411415133691735247 14123238 8 18410292510449086100 1420 363 18260834799420940130 14251764 18 18343867740788135139 15048467 5 16773802485185488091 15196674 1 18340206271802913550 15242439 84 9295285036660925317 17834076 25 17203611488413508834 18522853 276 18343021086063315576 187816 3 11746935395673636021 19141452 34 17989205979813467239 200 152 18409444782515173117 20645477 56 17775001280363119653 20645477 70 18335699387396428246 21267235 1 18410299086392188942 2297311 6 18130797737327597124 23402539 116 18059849576344412773 23536379 177 16298382448837898765 23557571 272 17917440782791033236 23559900 14 18271518810280944568 26918003 58 18040438810635876963 29717793 49 7853577924490408162 3545911 37 18412826885151939078 42 15 18407760330637960895 42788 4 18411700988912498068 4463277 17 18411983563648970673 5104073 3 18340200770440437984 5374978 207 18341889697625969392 542803 24 16917348138759125712 59755656 520 13182735927417752189 > <PUBCHEM_SHAPE_MULTIPOLES> 306.68 13.82 1.26 0.73 2.04 0.05 0.06 -0.9 3.28 0.04 -0.01 -0.12 -0.09 -0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 619.704 > <PUBCHEM_SHAPE_VOLUME> 179.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016328: 3-Hydroxy-4-butyrophenetidide
