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Showing structure for #
70243965 -OEChem-10081921003D 23 23 0 1 0 0 0 0 0999 V2000 1.2297 -0.4224 -1.5334 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5883 -0.9362 -0.8241 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 -0.0546 1.2578 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 0.6425 0.5453 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9311 0.2212 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6556 2.1627 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 -0.0632 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7133 0.9224 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4687 -0.8677 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 0.5346 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7883 -1.2556 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 -0.5544 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 -0.3292 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 0.3494 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 2.5245 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 2.4615 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 2.6890 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3266 1.7609 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 -1.4242 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6409 1.0770 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2067 -2.1041 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5976 -0.8573 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 -1.1481 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 70243965 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 9 5 7 10 8 11 4 3 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.72 18 0.15 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.15 23 0.5 3 -0.57 4 0.2 5 -0.14 7 0.51 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 hydrophobe 3 2 3 13 anion 6 5 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 042FD67D00000002 > <PUBCHEM_MMFF94_ENERGY> 31.1606 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.516 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 17632292389139248412 10465860 250 18334844009787670696 10465860 71 18040726848290973990 11031198 65 10809331248390828881 124424 183 18335409158389631849 12932764 1 17530688709865270312 13296908 3 18343582928020474694 14115302 16 17894917334313853567 15207287 21 18412255147247556927 15219456 202 18264483060780697209 15501101 241 17203327801898029504 15775835 57 11963390768975534025 16945 1 17968096369834650869 18186145 218 17967533462799416564 20201158 50 18412263926155194759 20279233 1 18413384341209445842 20281407 28 18409733971216211203 20645476 183 16515689965485304419 20653085 51 14345802668673382127 20711985 327 17418097628270026728 20711985 344 18053952757623930712 21061003 4 18130796654526047705 21119208 17 16588022403064877007 21501502 16 18263930002347896541 22445834 79 15410625735227055471 23236772 104 14548730729397706535 23402539 116 18115291316092563997 23559900 14 18261665988058327570 2748010 2 17898004879139651729 3082319 5 16588031212048082294 369184 2 15339123424921161827 77492 1 15554445236253031129 81228 2 18055085267338041208 81539 233 17974569397078735748 > <PUBCHEM_SHAPE_MULTIPOLES> 249.93 5.86 1.4 1.14 1.05 0.52 -0.13 -1.91 -0.61 -0.25 0.28 0.39 -0.06 0.69 > <PUBCHEM_SHAPE_SELFOVERLAP> 519.463 > <PUBCHEM_SHAPE_VOLUME> 141.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa8f29240>