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Showing structure for CHEM056608: 1,9-Dimethylphenanthrene
34454 -OEChem-09162619213D 30 32 0 0 0 0 0 0 0999 V2000 0.5440 -0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 -0.6966 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 1.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 1.6691 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 0.4002 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 -1.9787 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 -1.8291 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9259 0.6788 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3885 -0.8099 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 3.1083 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 -1.9999 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5362 1.6459 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 -1.7120 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7289 -0.4576 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 2.6018 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 -2.9421 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 -2.8376 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4360 1.6388 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4746 -0.8447 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9687 3.2591 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5978 3.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9684 3.2591 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2046 -2.9497 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 1.4217 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 2.2439 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 2.2427 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7579 -2.6047 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 -0.3619 -0.0003 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 8 2 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 16 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 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 34454 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 10 -0.15 11 -0.15 12 0.14 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 25 0.15 29 0.15 30 0.15 5 -0.14 6 -0.15 7 -0.14 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 2 7 8 11 13 rings 6 3 4 9 10 15 16 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> 0000869600000001 > <PUBCHEM_MMFF94_ENERGY> 59.2412 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.272 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410852123075930740 10616163 171 18412267224600413886 10618630 7 18409167718427554047 10967382 1 18266458891570163526 11132069 177 18411412942720116808 11471102 20 18410287042924160871 11578080 2 17097192958328995078 11806522 49 18194960970821664839 12032990 46 18410017653975027411 12382932 28 18411983580707293387 12553582 1 18411139177294163247 13132413 78 18268995460843413117 13140716 1 18410014321001369283 13221675 6 18411700971727445054 13583140 156 14117513186875371303 14144814 61 18411419518320555507 14223421 5 18411981325944382372 14576447 43 17984689276315041599 14790565 3 17905060492168460421 15196674 1 18410855481750899207 15375462 6 18411419522741902502 15442244 35 18193837037946455786 15536298 74 18343022203102822750 16945 1 18338798892745686150 193761 8 18266459810814666052 19591789 44 16462221019799962245 20510252 161 18271242712081068737 20645477 70 18342172258939613071 20711985 365 18266176136814602421 21029758 11 18340761637545729525 21267235 1 18410865360059986247 21501502 16 18339083674942283744 221490 88 18409456868938538770 22721475 48 18411422795269605075 23184049 29 18338232644363051970 2334 1 18194402422808418374 23366157 5 18041565741883723918 23388829 49 18338518654635355773 23402539 116 18341038679404118910 23463225 33 18409730676976210654 23558518 356 18261680251001516112 23559900 14 18340480059421270994 238 59 16165215926826651021 2748010 2 18122903397883831969 2871803 45 18409164415655862222 3312278 4 18410014372545867945 335352 9 18194401087105205791 34934 24 18339916121208640191 350125 39 18266465312762912712 352729 6 17979917107834301289 5104073 3 18410575093406242147 53812653 166 18271241754482527760 58051976 378 18411981386401212788 7364860 26 17907859853209559625 81228 2 18261680285371894945 8809292 202 18333736809794232595 9709674 26 18341051800661395238 > <PUBCHEM_SHAPE_MULTIPOLES> 329.27 5.83 2.83 0.62 0.4 1.05 0 -1.11 0 -0.2 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 738.6 > <PUBCHEM_SHAPE_VOLUME> 163.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM056608: 1,9-Dimethylphenanthrene
