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Showing structure for CHEM008278: Flurtamone
91755 -OEChem-10091916393D 38 40 0 1 0 0 0 0 0999 V2000 5.5029 1.6136 -0.3867 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1209 1.3621 -2.0392 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 2.7702 -0.4467 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 -1.7165 -0.4334 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9457 0.5299 1.9809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 -2.5902 -1.4061 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4137 -0.8780 0.6755 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0016 -0.9571 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 -0.3260 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 -1.7493 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 0.1788 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.7431 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0936 0.2548 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1248 -1.5363 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2763 0.7282 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 0.6171 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 0.4593 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 -1.3318 1.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 -0.3340 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1946 1.7076 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 1.5966 -1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 -3.3244 -2.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1725 1.5267 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2452 2.1418 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8239 -1.5276 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 0.8768 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 -2.3178 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 -2.6547 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2455 0.3992 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 0.2181 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 -1.9495 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2204 -0.1899 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8698 2.1326 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4157 1.9367 -2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -3.9293 -2.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5792 -2.6427 -2.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 -4.0027 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9597 2.9050 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 21 2 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 24 2 0 0 0 0 20 33 1 0 0 0 0 21 24 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91755 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 8 12 6 1 10 7 11 9 5 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.34 10 0.18 11 -0.14 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 0.37 23 1.16 24 -0.15 26 0.15 27 0.15 28 0.4 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 4 -0.36 5 -0.57 6 -0.87 7 0.48 8 -0.01 9 0.49 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 5 4 7 8 9 10 rings 6 11 15 16 20 21 24 rings 6 12 13 14 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0001666B00000003 > <PUBCHEM_MMFF94_ENERGY> 56.519 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18060142063179342528 105312 117 18202286922017826551 10763959 59 18118399536326571846 11370993 144 16950557736314140467 11796584 16 11815896726234270397 12236239 1 18410289212209894754 12403259 118 18334283275805252643 12596602 18 13551480284148653829 12633257 1 15140962923829638676 12670546 56 17458058249284961043 12788726 201 18124582339561382847 12892183 10 16588309354388420099 12895836 83 18272089439108357280 12895837 130 18121508109650770956 13103583 49 11026089984994228029 13149001 5 17273959419438256235 133893 2 17699027096995361363 13544653 18 10231751206335619833 13583140 156 17894913984376669147 13675066 3 16588026758398949227 14251764 38 17971748874706888909 14790565 3 17387993107946135908 14848178 5 10735878335384934581 15163728 17 18271255928069627629 15475509 35 9582358761589321637 16752209 62 17916289705469669695 17980427 26 17604131645610305090 19784866 240 11312065348137352848 200 152 10303809891121219715 20715895 44 17974278821214082765 21033648 29 15647325283299044101 21033650 10 16558479595031078465 21344244 181 15410607117034269679 21475661 188 17096635526997306557 21756936 100 18042975461650414426 22907989 373 17985816267143343623 23227448 37 18041281049390731883 23366157 5 17840318713836903923 23559900 14 18059294249689539698 23598288 3 18340481295729046975 2838139 119 18187917344778697405 3057174 1 17846780663705549559 33382 64 11743542341392348893 4259306 186 11167932555133111761 474 4 18269553845615759867 5104073 3 17603302656734210352 57724786 102 18263367997113200689 633830 44 18040999605043528590 636775 72 17614008813047895148 8272917 22 18114462241265258962 > <PUBCHEM_SHAPE_MULTIPOLES> 455.37 11.28 2.81 1.82 1.5 1.01 -0.33 -10.06 -0.55 -0.44 -1.92 -0.19 0.61 -1.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 998.844 > <PUBCHEM_SHAPE_VOLUME> 249.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008278: Flurtamone
