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Showing structure for T3D0624: Coronene
9115 -OEChem-10171906553D 36 42 0 0 0 0 0 0 0999 V2000 -0.5083 -1.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 -1.1001 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 -0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3972 0.2198 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 1.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 1.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 -2.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -2.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7930 -0.4393 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 0.4392 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 2.1990 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 2.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 -3.7169 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4028 -2.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 -3.5001 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 -1.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 -1.7530 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6599 0.6615 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 -0.6615 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 1.7530 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1582 1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 3.5001 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 2.8386 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 3.7170 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -4.7409 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8165 -3.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9217 -4.3616 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8609 -2.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3508 -1.9462 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7383 0.5167 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7382 -0.5167 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 1.9461 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8609 2.7949 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 4.3616 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8166 3.8450 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 4.7410 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 17 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 19 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 23 2 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9115 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 6 1 2 3 4 5 6 rings 6 1 2 7 8 13 15 rings 6 1 3 7 9 14 17 rings 6 2 4 8 10 16 19 rings 6 3 5 9 11 18 21 rings 6 4 6 10 12 20 23 rings 6 5 6 11 12 22 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0000239B00000001 > <PUBCHEM_MMFF94_ENERGY> 93.0553 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.837 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18410856602791052898 10616163 171 18266180706665002182 10693767 8 17913179037589054767 10967382 1 18338517409158026341 1100329 8 18338798914062254259 11578080 2 16167163685847144052 12038231 1 18410855481602998277 12539773 59 17559666240468934849 12553582 1 18266458702633897967 13122387 1 17762055436946636806 13140716 1 18410575084663079273 138480 1 17978510836498432000 14223421 5 18410575067488484482 14790565 3 18266198264592548357 16945 1 18266459797802975238 19591789 44 18410579525664537735 19930381 70 18410008875193762691 20739085 24 18191333609152818985 20775438 99 16905198737447674455 20905425 154 18197223748297036524 2334 1 18338799042911272967 23559900 14 18413384337531903888 238 59 17539364844809533317 2748010 2 18410575123317784622 335352 9 18338516343868883389 350125 39 18337960085485097323 352729 6 18410575050303340550 > <PUBCHEM_SHAPE_MULTIPOLES> 493.91 5.32 5.32 0.62 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1208.838 > <PUBCHEM_SHAPE_VOLUME> 210.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0624: Coronene