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Showing structure for CHEM024652: (±)-Tembamide
177583 -OEChem-09042103023D 37 38 0 1 0 0 0 0 0999 V2000 0.5495 1.6797 1.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2939 -0.4835 -0.0698 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 -1.8216 -0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 0.3690 -0.5993 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 0.3525 0.5488 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0010 0.1516 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 0.1280 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8644 -0.8338 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 0.8902 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 -1.0399 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3061 0.6840 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3207 -0.6443 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9564 -0.2810 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7214 -0.2712 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7173 -1.2225 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0694 1.0385 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0610 -0.8643 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4130 1.3968 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4087 0.4454 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9702 0.3265 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 -0.3270 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1655 -0.8569 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 0.8757 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7569 1.3044 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 -1.4309 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 1.6549 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -1.7932 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8055 1.3098 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 1.8195 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4676 -2.2472 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 1.8026 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8365 -1.6047 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6845 2.4146 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4549 0.7240 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9316 1.3874 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5995 0.1425 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0246 0.0315 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 29 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 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 13 2 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 177583 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 8 13 4 15 19 7 14 17 6 3 9 21 18 20 12 24 2 5 10 11 16 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.68 10 -0.15 11 -0.15 12 0.54 13 0.08 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.28 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.73 5 0.42 6 0.3 7 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 6 14 15 16 17 18 19 rings 6 7 8 9 10 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0002B5AF00000001 > <PUBCHEM_MMFF94_ENERGY> 59.9871 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.524 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 18260830392895498074 10638233 991 17676778642542425668 10968037 39 17676206883626513959 11315181 36 18334579066577840869 11646440 116 16773802519503295091 12091667 2 18273496780286040143 12107183 9 17613991894510982049 12166972 35 16272204223773627259 12236239 1 18335421257771499060 12516196 113 17917709110730094824 12730499 353 15791732993002110704 12788726 201 18200595787293146136 13288520 33 18341894108857965109 13533116 47 18334571296855720738 13914758 101 14261362310285532595 14123256 10 16805323297241392404 14251731 8 18343017783402211561 14251752 14 18342175540120137856 14251764 18 18408322190213105323 15048467 5 18186803582301369644 15183329 4 18410291398105252033 15537594 2 17967808353755072234 17834072 33 18334010610001488481 17844677 252 18130791187244072977 18006028 8 16774079566321198592 18927931 339 18201717393166466455 19489759 90 17489588957319925131 20567600 75 16916791747078568180 20681677 155 18409445921003481010 21033648 29 15554154879521323395 21150785 3 16877941672496140903 21267235 1 18341333388129843867 21521721 280 16732989738838872408 220451 1 18261109668843678499 22224240 67 13695589974813576649 22950370 63 18261108569374066709 2297311 6 18131636672777808689 23035841 295 18408884019259346146 23402539 116 17989199361669556613 23522609 53 18116738268805149780 23536379 177 18335421257291516209 23559900 14 18059004107278460985 26918003 58 13830129516138851535 29717793 49 18342463638632653972 3004659 81 18410575093801763176 335352 9 18413384333790740301 351380 180 10807933777770613650 4073 2 17676775382725304418 4214541 1 18411135849037400213 4325135 7 17676488346040069822 4340502 62 12973602236240857536 4463277 17 18342455954593581560 5385378 56 17631466579204441727 542803 24 18334856117073487955 59755656 215 17131838633733327950 6328613 192 18409733988370174292 > <PUBCHEM_SHAPE_MULTIPOLES> 389 18.05 1.34 0.95 1.08 0.06 -0.08 0.08 2.24 -0.87 -0.15 0.76 -0.03 -1.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 823.781 > <PUBCHEM_SHAPE_VOLUME> 217.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024652: (±)-Tembamide
