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Showing structure for #
439236 -OEChem-03112023123D 25 25 0 1 0 0 0 0 0999 V2000 2.5618 -0.4663 0.1591 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 -0.9374 -0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 0.3670 0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 1.6636 1.5518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0597 2.5150 -0.8846 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 -2.2159 -0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9922 -0.2625 -1.3862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 -2.0039 0.2066 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 -0.1090 1.1702 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 1.1907 0.3789 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7690 1.2986 -0.8139 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8945 -0.3201 0.4842 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1313 0.0884 -0.6361 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1249 -0.8083 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6217 1.7626 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 1.1789 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 -0.6639 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 -0.2345 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0655 -0.5881 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0372 -0.3584 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 1.1259 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 3.2344 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4027 -2.6033 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8508 -0.6254 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -2.7194 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439236 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 2 5 1 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 1.51 10 0.28 11 0.28 12 0.28 13 0.56 14 0.28 2 -0.56 21 0.4 22 0.4 23 0.4 24 0.5 25 0.5 3 -0.55 4 -0.68 5 -0.68 6 -0.68 7 -0.77 8 -0.77 9 -0.7 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 2 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 5 2 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 0006B3C400000003 > <PUBCHEM_MMFF94_ENERGY> 2.3734 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.95 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 10993729768155021065 12932764 1 18191876617435635722 13024252 1 15575004896864823241 14128692 85 18264776622016515701 16945 1 18411140212471030305 17844478 74 17203612579456521586 20645477 70 17757826003101266759 20653085 51 8214138585894827831 20671657 53 18114739455633852999 20871998 184 18272929410252303679 21069387 34 15864057746600776802 21524375 3 16667388227449409748 23388829 49 18339366378247882269 23419403 2 17910919691064447481 23552423 10 18191876832141763613 23557571 272 18342172224753622908 25 1 9943541733584035384 3248919 1 16950855699944541802 369184 2 18128527176621736256 81228 2 18115307761216800481 > <PUBCHEM_SHAPE_MULTIPOLES> 245.01 5.01 2.06 1.09 2.12 0.22 0.09 -2.74 0.36 -1.09 -0.15 0.39 0.39 -0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 478.03 > <PUBCHEM_SHAPE_VOLUME> 148.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa63a16a4>