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Showing structure for CHEM007937: Phenanthrene-d10
519070 -OEChem-10091916363D 24 26 0 0 0 0 0 0 0999 V2000 -0.7199 -0.3930 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7199 -0.3930 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 0.8461 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 0.8461 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 2.0453 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 2.0453 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 -1.5662 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5154 -1.5661 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8173 0.8802 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8173 0.8802 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9121 -1.5182 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 -1.5181 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5631 -0.2943 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5633 -0.2943 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 3.0024 0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0 1.2137 3.0025 0.0002 H 1 0 0 0 0 0 0 0 0 0 0 0 -1.0604 -2.5534 -0.0004 H 1 0 0 0 0 0 0 0 0 0 0 0 1.0605 -2.5533 -0.0004 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.3475 1.8309 0.0009 H 1 0 0 0 0 0 0 0 0 0 0 0 3.3475 1.8311 0.0005 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.4858 -2.4405 0.0003 H 1 0 0 0 0 0 0 0 0 0 0 0 3.4858 -2.4404 0.0006 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -0.2517 0.0012 H 1 0 0 0 0 0 0 0 0 0 0 0 4.6481 -0.2517 0.0009 H 1 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 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M ISO 8 15 2 16 2 17 2 18 2 19 2 20 2 21 2 22 2 M ISO 2 23 2 24 2 M END > <PUBCHEM_COMPOUND_CID> 519070 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 10 -0.15 11 -0.15 12 -0.15 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 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 1 2 3 4 5 6 rings 6 1 3 7 9 11 13 rings 6 2 4 8 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 10 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0007EB9E00000001 > <PUBCHEM_MMFF94_ENERGY> 47.5035 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.272 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410851066377001248 10618630 7 18410012126272690902 10967382 1 18266740362262521350 11132069 177 18411694383400399088 11471102 20 18410288138198707205 11769659 78 18410851062081787110 12032990 46 18410579482709804387 12382932 28 18413388722070585810 13140716 1 18338797814566515994 13221675 6 18410575088958189126 14144814 61 18411419505377507939 14325111 11 18410855460133572960 15196674 1 18410855464423168070 15375462 189 18259987041680751843 15442244 35 18266741268743421946 15536298 74 18343584070713961960 16945 1 18410856563935016704 17844478 74 17967821535188661677 17990270 104 18337107985437832011 200 152 18059846294984052343 20201158 50 18409165523741613155 20510252 161 18128816348132687288 20645477 70 18119520192674802143 20871998 184 18201998776872444047 21267235 1 18410583885051503654 21501502 16 18410858754373417536 21501925 9 18410845586204180730 22721475 48 18410859862469666181 2334 1 18410293631171890658 23402539 116 18342163436823267559 23463225 33 18409730659891196076 23552423 10 18262521519040767773 23559900 14 18268705014276126362 2748010 2 18411133653760407950 3312278 4 18410014333759300008 335352 9 18122626050370485341 34934 24 18410845568818485602 5104073 3 18410856559650392034 528886 8 18411695500033958194 53812653 166 18271239534053104976 63268167 104 18410859884171460185 7364860 26 18197779005953929200 8809292 202 18260834820890872355 9709674 26 18411704283242598158 > <PUBCHEM_SHAPE_MULTIPOLES> 288.11 5.53 2.14 0.62 0 0.35 0 -1.54 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 652.127 > <PUBCHEM_SHAPE_VOLUME> 138.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM007937: Phenanthrene-d10
