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Showing structure for CDB005900 (Ethylmethylfluoranthene)
129712048 -OEChem-12282222023D 35 38 0 0 0 0 0 0 0999 V2000 0.1353 0.5286 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 -0.8582 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 -1.3414 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 0.9721 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 1.2022 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 -0.1973 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 -1.6525 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 0.4486 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 -0.9620 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3657 -2.7067 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 1.1320 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 -3.0429 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 2.2329 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 2.6908 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4363 -0.1098 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 -3.5553 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 2.3215 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0083 1.1656 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2953 1.7317 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 -1.5257 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3637 -3.1260 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 1.8805 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.4075 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9082 -3.7315 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 3.1429 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0286 3.1194 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 3.1260 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7915 3.0511 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0618 -0.9926 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 -4.6318 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 3.2986 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0888 1.2694 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 0.9528 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2744 2.2087 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 2.4836 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 13 2 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 15 2 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 20 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 19 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 17 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 18 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 129712048 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 10 -0.15 11 0.14 12 -0.15 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 20 0.15 21 0.15 24 0.15 25 0.15 29 0.15 30 0.15 31 0.15 32 0.15 5 -0.14 8 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 19 hydrophobe 5 1 2 3 4 6 rings 6 1 2 5 7 8 9 rings 6 2 3 7 10 12 16 rings 6 4 6 13 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 296 > <PUBCHEM_CONFORMER_ID> 07BB3FB000000001 > <PUBCHEM_MMFF94_ENERGY> 81.273 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.677 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17983272002233589032 10411042 1 17042042365587040687 10493431 412 18412266159359016193 10608611 8 18120088377982334653 10967382 1 18267300941631333179 10980938 120 18338515222919511025 1100329 8 18337667504150941954 12173636 292 18338513157272499900 12553582 1 17041198515596509298 12788726 201 17900535993425017298 13140716 1 18050565445586843707 13380535 76 18410288107865105579 13583140 156 16878211030847746857 138480 1 17762336911992302522 14790565 3 18339094742963171193 15042514 8 18120655983342896290 15196674 1 18410854330762947937 15309172 13 18411426102579299473 15442244 35 17620753882315857249 16087824 20 18267020756158492855 16752209 62 18195519518285817122 16945 1 18339356473831757986 193761 8 17762334021516040753 19591789 44 18411140195217392566 20510252 161 18126849527909502136 20645477 70 18119521043104531589 20739085 24 18048339772075771721 21501502 16 18267860588965978377 21524375 3 18261106378993486952 221490 88 18193845838598286843 2255824 54 18123188996055669991 2334 1 17690557910986553905 23366157 5 17970914353722992714 23419403 2 17195787363866122703 23558518 356 17829323936745067720 23559900 14 18051964823199158523 238 59 17467029039864616077 25 1 18410008801815087964 2748010 2 18266740164767917759 298252 57 18408603682126910706 3071541 12 18123754140789951663 3091708 16 9265590526056031203 335352 9 18338796698339333542 350125 39 18265899055536694536 352729 6 18266740358099474827 394222 165 18113898222038710184 458136 41 18267882600399031521 474 4 18266458711535218529 5104073 3 18337672993234762737 5939293 188 17618216213552436267 6138700 20 18123475969519343886 7364860 26 18124593081110163155 7832392 63 17621033158369513033 81228 2 17618494828085975531 8272917 22 18197218036465520109 84936 182 18057876957383316960 9709674 26 18199752616836108580 > <PUBCHEM_SHAPE_MULTIPOLES> 391.01 6.04 3.86 0.69 0.95 2.48 0.05 -4.69 0.71 -0.11 0.08 0.26 -0.11 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 895.914 > <PUBCHEM_SHAPE_VOLUME> 193.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005900 (Ethylmethylfluoranthene)
