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Showing structure for CHEM020540: (E)-beta-Damascone
91759532 -OEChem-10091914563D 36 36 0 0 0 0 0 0 0999 V2000 -0.6169 1.1983 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 1.5816 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 -0.3315 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 0.8376 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 -0.6621 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -1.1656 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1264 1.7597 1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 1.9041 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 -0.8122 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4078 -2.6709 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 -0.1720 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1356 -1.9645 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 -0.0827 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4573 0.5802 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2534 2.6626 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4278 1.3496 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 1.0838 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0600 1.1511 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3782 -1.1620 -1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 -0.9415 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1689 1.2279 2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2719 1.3329 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 2.1194 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1097 2.8210 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 2.8846 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 1.6931 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 -3.1471 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 -3.0371 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 -3.0350 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9104 0.2086 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 -2.4186 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3778 -2.4764 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 -0.4683 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2728 -0.1355 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1729 0.9718 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 1.4129 -0.0195 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 7 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91759532 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 0.14 10 0.14 11 -0.15 12 -0.3 13 -0.29 14 0.14 3 -0.14 30 0.15 31 0.15 32 0.15 33 0.15 5 0.14 6 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 12 hydrophobe 1 14 hydrophobe 3 1 7 8 hydrophobe 6 1 2 3 4 5 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 057823AC00000001 > <PUBCHEM_MMFF94_ENERGY> 45.4052 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.298 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 18411133658609419016 12423570 1 17398100561487982161 13024252 1 15068629283453104701 13027679 85 18271527614742361761 13380535 220 18191585474181580359 14614273 12 18261668173568933822 14993402 34 18408880724713325845 15490181 8 17693660316436470355 15669948 3 18411693309822527510 15775835 57 18262524689069555964 16945 1 18412535522648920593 193761 8 17978789344006169001 20510252 161 18201443527879929873 20645476 183 18259982665341217951 20828058 34 18335989705240984822 20871999 31 18343012328925666927 21041028 32 18050586323919105475 21501502 16 18196649605638015346 22344851 262 17749113274755126412 23236772 104 18335425642474120624 2334 1 17690274232950388539 23402539 116 18339073891508034630 23419403 2 17838023233878524332 23557571 272 18200327627200277894 23559900 14 18343581855154305024 241688 4 18050565437281979443 2748010 2 17907281505766538731 3312278 4 18409449206284125699 353137 74 18409448046605727122 4663303 62 17415550188819822960 528886 8 18186515509959415117 537710 114 18410291385115023925 53812653 8 18339079289664623547 6333449 129 18413671305133027884 7364860 26 18123748652180872250 75552 356 18412266150821458798 > <PUBCHEM_SHAPE_MULTIPOLES> 288.11 5.2 2.42 0.99 4.9 0.73 -0.16 -0.59 1.32 -1.07 -0.21 0.11 -0.35 -0.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 577.534 > <PUBCHEM_SHAPE_VOLUME> 162.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020540: (E)-beta-Damascone
