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Showing structure for #
439463 -OEChem-10201900343D 34 34 0 1 0 0 0 0 0999 V2000 3.7371 -0.6324 0.4747 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 -1.3814 -0.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 -1.1418 0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3404 -2.6272 -1.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 3.4541 -0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 3.5587 0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 -1.1277 -0.7993 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2033 -1.6367 1.6533 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8556 0.8274 0.8021 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1702 -0.1344 -1.2228 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1075 0.0246 0.8409 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1777 -1.2110 -1.1494 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8111 -0.7789 -0.0623 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5496 -0.5485 -0.9544 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9801 0.7473 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 1.4935 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4462 0.9195 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3161 2.9367 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9944 -1.0509 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1944 -0.3386 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 -1.3523 1.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2346 -0.9488 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -1.1355 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1491 -0.7135 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 1.0615 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 1.0471 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 1.5328 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -2.8582 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9336 4.4218 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 -1.8998 2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5585 -1.0808 2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5472 -0.8749 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 -1.4772 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9697 0.3391 -1.5372 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 13 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 28 1 0 0 0 0 5 18 1 0 0 0 0 5 29 1 0 0 0 0 6 18 2 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 10 20 1 0 0 0 0 10 34 1 0 0 0 0 11 20 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 27 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439463 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 4 5 7 9 14 13 8 6 12 2 3 15 11 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 1.51 10 -0.65 11 -0.57 12 0.28 13 0.28 14 0.42 15 0.14 16 -0.12 17 -0.29 18 0.71 19 0.09 2 -0.36 20 0.71 21 -0.3 27 0.15 28 0.4 29 0.5 3 -0.55 30 0.15 31 0.15 32 0.5 33 0.5 34 0.5 4 -0.68 5 -0.65 6 -0.57 7 -0.77 8 -0.77 9 -0.7 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 10 acceptor 1 11 acceptor 1 2 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 20 anion 3 5 6 18 anion 4 1 7 8 9 anion 6 12 13 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 0006B4A700000001 > <PUBCHEM_MMFF94_ENERGY> 22.6191 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.218 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 250 18260264135880477939 10906281 52 18338252465832418869 12166972 35 17989210390755416547 12403260 363 18341608283074264863 124424 183 18186519921397477255 12507560 18 17822011991178256971 12553582 1 18338817640357106519 12633257 1 18191047719113206595 12788726 201 18189338978868751162 13134695 92 18336545009931248677 13140716 1 18267872859782566611 13583140 156 18044658843653651747 14022347 108 18337690654129883182 14787075 74 17897169229017661450 14790565 3 17616255123296951756 14943834 7 17552630765946899790 15042514 8 18120653522621742296 15238133 3 18189353307127765149 15295992 7 18188223095358379929 16945 1 18199769049265074863 17349148 13 17845936333348781447 17980427 23 17346025796668492861 18222031 100 18343018900004148398 18785283 64 18191883420885644921 192875 21 18272938241163857137 20388701 513 18268151963462387918 20600515 1 18131079250399493208 20681677 76 18046629177386535331 21250096 35 18260827098613351826 23175994 123 18408327674680581655 23184049 59 18271807955546824374 23402539 116 18342730785371806663 23419403 2 18115845512544401388 23557571 272 18198071278604665492 23558518 356 17759521067208833182 23559900 14 17894348874265752394 2748010 2 18055929687904049654 3250762 1 17550673214258332318 3286 77 18188493617915797487 3323516 105 7997973466197898473 3472631 163 14907635437156823155 34934 24 18267868470399856316 352729 6 18124307204251176588 4072396 5 18411976923582142807 5104073 3 18194418890763156171 5939293 188 18269847552216328397 68521 5 18336834082694478516 69474 34 18342449374629870320 7495541 125 18188220917673193739 81228 2 18048900505983881777 > <PUBCHEM_SHAPE_MULTIPOLES> 377.33 7.96 3.1 1.26 1.71 3.53 -0.27 -3.67 -2.28 -1.15 -0.06 0.06 -0.68 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 767.282 > <PUBCHEM_SHAPE_VOLUME> 219.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0x9f1d8414>
