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Showing structure for FDB014845 (alpha-Damascone)
6436548 -OEChem-09042107183D 34 34 0 1 0 0 0 0 0999 V2000 -1.0721 -0.2055 -1.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -1.0206 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2739 -0.0746 0.6619 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9658 -0.5691 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 0.8977 -1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.3966 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9482 -2.4842 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 -0.9839 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 1.8142 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 -0.3288 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 2.3742 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 -0.7388 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4304 -0.4225 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7317 0.3453 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 -0.2420 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2107 -0.7269 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 -1.1951 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 1.2427 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 0.9815 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 -3.1556 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 -2.8154 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2069 -2.6246 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 -1.6058 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 0.0272 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2155 -1.3666 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 2.8782 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1485 2.1633 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 2.3127 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 3.4083 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 -1.2600 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2683 -0.7307 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0801 1.2144 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7524 0.7391 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 -0.3015 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 2 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6436548 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 12 15 11 18 6 9 19 4 8 7 17 14 10 3 16 2 13 20 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 10 0.49 11 0.14 12 -0.14 13 -0.29 14 0.14 26 0.15 3 0.2 30 0.15 31 0.15 5 0.14 6 -0.28 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 14 hydrophobe 3 2 7 8 hydrophobe 6 2 3 4 5 6 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 13 > <PUBCHEM_CONFORMER_ID> 006236C400000001 > <PUBCHEM_MMFF94_ENERGY> 28.9459 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18336261245884318057 10353120 184 18200054887569797052 10980938 120 18410296947160839371 11031198 65 18334861666350576117 12326174 3 18271805760923881814 12423570 1 8282775711244392568 12654215 9 18335416876451404021 12725867 57 18131060515852505000 12932764 1 18337112379838423551 13380536 243 17346606287220911021 14817 1 8888837902217037852 14993402 34 17632304492441504421 15001771 113 18048604720112655466 15219456 202 17749103413520770591 15490181 7 17761211411459143098 15557651 10 17899416668896326284 15775835 57 18115030838905131446 16945 1 18335992982026601579 17775402 16 18338809990851800545 18186145 218 18265635331723290980 20201158 50 18261106323211971419 20559304 39 18342457032577333163 20820808 20 18263092169923545100 21501502 16 18114457967830645803 21524375 3 17264677505338109481 22112679 90 18049742727891027728 22802520 49 18040995107838262429 23402539 116 18272375286994453574 23419403 2 17614230617309433328 25 1 18125736817947880708 2748010 2 17980492478611187464 3060560 45 18341054111379947239 353137 74 18339380628955060688 4369600 1 18200603604238872232 528886 8 17773895249080379556 549884 4 18129668641653700285 63268167 104 18129111180584067913 81228 2 17833550093979381795 > <PUBCHEM_SHAPE_MULTIPOLES> 282.24 4.57 2.15 1.3 4.51 0.33 0.08 -0.54 0.82 -1.04 -0.54 -0.3 0.2 -0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 567.492 > <PUBCHEM_SHAPE_VOLUME> 165.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014845 (alpha-Damascone)
