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Showing structure for CHEM024768: 11-Methoxynoryangonin
131751080 -OEChem-09042103083D 34 35 0 0 0 0 0 0 0999 V2000 -2.2670 -1.2481 -1.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 1.3841 -1.8446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 1.5804 2.0314 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 1.7229 0.2732 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7487 0.0723 -2.1104 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 -1.5631 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 -0.6280 -0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 0.4774 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6285 -2.7308 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 -1.3930 1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4445 -1.4395 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2271 0.6477 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -2.6730 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2643 -0.2875 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 -0.5321 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 0.6650 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 0.8830 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 -0.1164 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 2.4775 -1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8919 2.7012 1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -0.7541 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 -3.7009 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 -2.1131 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -3.5912 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9506 -0.1670 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7585 -0.6711 1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5758 1.7463 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 1.6751 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 3.1109 -2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6475 3.0743 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 2.1151 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 3.3780 2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9587 2.4463 1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5726 3.2762 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 12 1 0 0 0 0 4 28 1 0 0 0 0 5 18 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 22 1 0 0 0 0 10 14 2 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751080 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 44 20 41 10 27 31 18 29 28 33 35 37 16 23 15 43 32 25 7 21 22 38 42 9 26 13 24 4 34 3 12 39 8 14 40 11 36 30 2 46 17 19 45 5 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.23 10 -0.15 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.14 18 0.71 19 0.28 2 -0.36 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 3 -0.36 4 -0.53 5 -0.57 6 0.03 7 -0.15 8 0.08 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 1 11 15 16 17 18 rings 6 6 7 8 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 8 > <PUBCHEM_CONFORMER_ID> 07DA5CA800000001 > <PUBCHEM_MMFF94_ENERGY> 79.5349 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18044951073418330386 11640471 11 18342456985084851091 11725454 13 16082745107744776599 12156800 1 12457058531963086576 12173636 292 18270418147448809539 12507560 18 15648720502697084099 12633257 1 17024054625406516961 128993 33 17827112715471184636 13583140 156 17167577185563333891 13965767 371 18191025608231403888 14123250 116 17398429736192783876 17357990 137 18263097577514022794 17492 54 15908215404503077297 17859628 37 17255425725081490937 18219364 16 17894635850646890671 18981168 100 18195274219639435586 192875 21 18200009811993384274 20510252 161 18121781900524664058 20715895 44 17973419054723696949 21475661 188 17246687957905345973 21713013 43 14548732941131771253 21864079 5 18270974452729186480 22749437 52 18410005537645178696 23419403 2 15746047391182945726 23557571 272 17915179233064040886 3797600 57 17466554295443458320 474 4 18264489490541658419 5262128 65 16487261009948429416 539174 4 17909549458783218121 568465 68 15719387326712081122 57100710 29 18270131110278655241 9981440 41 18271513291090058554 > <PUBCHEM_SHAPE_MULTIPOLES> 382.24 6.36 2.93 1.86 0.04 0.04 0.12 -3.06 -0.2 0.14 -0.15 -0.99 -1.08 -1.84 > <PUBCHEM_SHAPE_SELFOVERLAP> 817.789 > <PUBCHEM_SHAPE_VOLUME> 212.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024768: 11-Methoxynoryangonin
