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Showing structure for CHEM007925: 3,6-Dimethylphenanthrene
15304 -OEChem-10091909173D 30 32 0 0 0 0 0 0 0999 V2000 -0.7199 0.0451 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 -1.1942 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 1.2183 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 1.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 -2.3935 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6956 -2.3935 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9121 1.1702 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9119 1.1704 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8171 -1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8174 -1.2280 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 -0.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 -0.0533 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 2.4355 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 2.4359 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0497 2.2010 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0494 2.2009 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2138 -3.3505 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -3.3507 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 -2.1791 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3476 -2.1788 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -0.1111 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -0.1106 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2486 3.1773 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 2.2708 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7479 2.8491 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 2.2686 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2567 3.1705 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 2.8597 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 17 1 0 0 0 0 6 10 2 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 16 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 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15304 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.14 16 0.14 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 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 1 2 3 4 7 8 rings 6 1 3 5 9 11 13 rings 6 2 4 6 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 00003BC800000001 > <PUBCHEM_MMFF94_ENERGY> 52.8229 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.272 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 16609416383182029103 10608611 8 18410854364911787141 10967382 1 18410573980867033350 11471102 20 18194679272210904909 12173636 292 18339077202199702765 12346645 44 18409447028782971464 12390115 104 18270421475653312209 12403260 363 18338784676245914702 13140716 1 18336546023332189736 13380535 76 18410572889935199907 13897977 150 18337669698783563413 14144814 61 18409448102450871080 14325111 11 18410575093258437664 14415576 193 18410295791698761244 15196674 1 18410856563934756869 15442244 35 18338232644442166850 15475509 8 16549486474700219271 15536298 74 18342458149337460190 15775835 57 18410579482709616005 16945 1 18410855460128655494 18186145 218 18201167571973020104 20510252 161 18270405017570132065 21267235 1 18410864260516573539 21501502 16 18410851066376793391 21524375 3 18410570690911846922 22094290 62 18337388245181514370 2334 1 18410856594004828680 23402539 116 18054220201111407423 23463225 33 18335417933261194114 23558518 356 18260833755749447883 23559900 14 18272932679513595910 238 59 17468436401937386853 25 1 18337671888895202447 2748010 2 18410017636573449871 3071541 12 18267587901075838326 3091708 16 9121475320842828987 335352 9 18194401078657877886 350125 39 18409736165886314681 474 4 18339081467440162385 5104073 3 18409167705505723281 58051976 378 18340484598642702780 5939293 188 18050281471023692274 6333272 397 18408885169656213417 633830 44 18272090452831441861 69090 78 18341046401892583863 7364860 26 18196935461418259382 84936 182 18201432545722771056 9709674 26 18412831308478280230 > <PUBCHEM_SHAPE_MULTIPOLES> 329.27 6.63 2.8 0.62 0 0.07 0 4.02 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 736.341 > <PUBCHEM_SHAPE_VOLUME> 164.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM007925: 3,6-Dimethylphenanthrene
