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Showing structure for CHEM024575: (±)-Anisoxide
131751051 -OEChem-09042102593D 33 34 0 1 0 0 0 0 0999 V2000 -2.0809 -1.2411 -0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6072 0.1166 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 0.9572 0.6759 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3445 0.1446 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7252 -1.1015 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8888 0.6114 -1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9266 0.0255 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4626 2.4288 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 0.4353 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 -2.0961 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 -0.5506 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 -1.8092 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 -0.2742 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 0.6989 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 1.6543 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7636 0.8821 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5423 -0.0923 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3723 1.5933 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9675 0.6725 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7717 -0.4278 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3810 1.0119 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 -0.6190 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 2.5722 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 2.9419 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4289 2.9277 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 1.4024 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 -3.0671 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 -2.5767 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 -0.9387 1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 0.8023 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2088 1.7587 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5531 1.3372 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 2.6409 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 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 11 2 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751051 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.36 10 -0.15 11 0.03 12 -0.15 13 -0.18 14 -0.29 15 0.14 2 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 0.14 30 0.15 4 -0.14 5 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 15 hydrophobe 3 2 6 7 hydrophobe 5 1 2 3 4 5 rings 6 4 5 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 3 > <PUBCHEM_CONFORMER_ID> 07DA5C8B00000002 > <PUBCHEM_MMFF94_ENERGY> 48.1312 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.471 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 18343293786606216706 11206711 2 18131060520010425968 12173636 292 18342175583170284532 12403814 3 17894909663713175135 12507557 5 17967806146489859536 12932764 1 17274809217166649451 13140716 1 18198052784269656922 13221675 6 18272651242315826283 13380535 76 18412824677138413402 13583140 156 17167853149738008547 14289901 80 16008755718598986032 14614273 12 18338513015470039445 14787075 74 18115594893013463651 15309172 13 18342462547057131803 15775835 57 18131071519453131274 16945 1 18272638039686656667 17844478 74 18337398136839298443 18186145 218 18410578370814356878 19026448 4 16950559948138005619 20645476 183 18261109733695637638 21501502 16 18127124165467023929 21524375 3 18411700985087185186 2334 1 17838040864486658914 23402539 116 18201993344118687516 23463225 33 18337948987775154706 23493267 7 18040424469708563801 23552423 10 18124877854542785371 23557571 272 17699856417073418252 23559900 14 18267298742761662634 25610 137 18411141320688552953 2748010 2 17840008973120612746 353137 74 18411132498461788601 474 4 17531816882406152108 4990 188 16917355839529933998 528886 8 18271800229037939091 537710 114 18411141363295678737 53812653 8 18341898480396187752 57096353 35 18130496487967631685 57177213 63 18410858715919256514 58051976 378 18342455928739109052 7364860 26 18057324990178398014 81228 2 17623549248700891290 > <PUBCHEM_SHAPE_MULTIPOLES> 302.82 6.46 2.04 0.99 2.25 0.09 -0.25 2.08 -0.54 0.29 -0.23 -0.28 0.24 -0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 641.063 > <PUBCHEM_SHAPE_VOLUME> 173.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024575: (±)-Anisoxide
