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Showing structure for CHEM042849: piperylone
17319 -OEChem-10101914453D 44 46 0 0 0 0 0 0 0999 V2000 0.6190 3.0940 0.4241 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 0.7799 0.1447 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 -1.3200 -0.1681 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 -0.2416 -0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3295 0.5417 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 -0.0849 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 -0.3503 1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2139 -0.4347 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2694 -0.6926 1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1993 1.9567 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2542 1.5851 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 0.2479 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9870 -1.6865 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 2.5934 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4041 -0.6570 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 3.1568 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0152 -0.9508 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 -1.2382 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1109 -1.8123 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0012 -2.0998 1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 -2.3868 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 1.5153 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 0.6058 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -0.9970 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2066 -1.2843 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 0.1517 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4280 -0.9337 -2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8091 0.4877 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 0.2167 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 -1.3811 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 -1.2124 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -2.1993 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2443 -2.3862 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6456 -0.8139 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 2.1436 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 3.4113 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 3.8948 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 2.3679 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 3.6511 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6436 -0.5111 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 -1.0251 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5804 -2.0357 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3853 -2.5473 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4569 -3.0576 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17319 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 44 53 50 3 29 49 59 9 45 19 51 60 55 56 11 47 13 5 43 63 35 62 61 10 26 18 12 20 30 46 38 52 28 27 23 34 2 31 40 33 25 37 21 39 8 42 15 14 17 24 54 22 32 48 41 4 16 7 58 57 6 36 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.57 10 0.62 11 -0.12 12 0.07 13 0.27 14 0.14 15 0.03 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 3 -0.81 31 0.4 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.3 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 16 hydrophobe 1 3 cation 1 4 donor 5 2 4 10 11 12 rings 6 15 17 18 19 20 21 rings 6 3 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 3 > <PUBCHEM_CONFORMER_ID> 000043A700000001 > <PUBCHEM_MMFF94_ENERGY> 49.4611 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.52 > <PUBCHEM_SHAPE_FINGERPRINT> 10254770 206 16604906198748276642 11543360 7 15936688267442607411 11545043 162 18201716198864773626 11578080 2 17345170377165779649 11809386 21 18261388897779528770 12293681 160 17482815776087686241 12346177 29 18339637832876279524 12363563 72 18411422851099119563 12403259 118 12751238133751958619 12553582 1 18340211893994647423 12633257 1 16056596594926699310 12707595 3 18336545035526862067 12714826 92 18342182150169914297 12760667 363 18411139143119456987 12892183 10 14692306031209924390 13140716 1 18342460317995985824 13540713 4 18270380772438308192 13544653 18 18339923817552514804 13583140 156 17702934834798501934 14178342 30 17774176599212875184 14251764 30 17387430136665259163 14508225 48 18335131021040919349 14866123 147 18338239263429927531 15042514 8 18339649923525884841 15188451 53 16845004723612799567 16752209 62 18334847303663719627 17539 30 18410004417313310317 1813 80 18200887269390402205 18222031 100 18059296577355585911 18927931 339 18343306929269842518 193927 3 18408891749894705722 19784866 34 8070039864723825143 20645477 70 18123179367197811511 20671657 53 18337109089661210441 21065201 7 18339914906080912386 22182313 1 18270661169335925352 23175994 123 18261671601586026911 23402539 116 18188495666788855190 23557571 272 18200311013966031228 23559900 14 18337659901673537137 23598288 3 18411142407083417453 3004659 81 17967247632847459762 3027735 51 18338516344386504123 312423 11 18335431191851779604 314173 85 18272654575389854555 44062 13 18265900159649348926 465052 167 18269283533001134407 474 4 7997705172460228823 5104073 3 18273218611859278128 559249 180 18118681020109683018 58779409 54 18339073792407476925 59755656 520 17983859969596061617 621550 5 17315081193604851535 7970288 3 18340487867082043350 > <PUBCHEM_SHAPE_MULTIPOLES> 411.36 10.74 3.2 1.26 10.12 2.45 -0.1 -9.61 -1.14 -3.72 -0.03 -0.05 -0.34 0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 869.545 > <PUBCHEM_SHAPE_VOLUME> 232.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042849: piperylone
