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Showing structure for FDB014150 (6,8-Di-O-methylaverufin)
14078639 -OEChem-03242314403D 49 53 0 1 0 0 0 0 0999 V2000 -4.7848 0.3492 -1.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7294 -1.6089 -0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 2.5111 -0.5066 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 2.3644 -0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -2.9378 0.2246 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7758 2.3951 -0.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9823 -1.7566 0.2208 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9372 -0.8369 -0.2202 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8309 1.2337 -0.4192 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5353 -0.4756 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 1.7389 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 0.5919 1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5314 0.4885 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 -0.8983 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9100 -1.7417 -0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3018 1.1546 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1075 0.4334 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 -1.6203 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1427 -0.9521 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 1.1493 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 -1.7226 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 0.3789 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -1.0067 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6672 1.0458 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -1.7255 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8207 -1.0570 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8557 0.3257 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7902 3.1907 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1976 -1.0114 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7443 2.0682 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6100 -1.3638 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5480 -0.0755 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2605 2.3260 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6273 2.4017 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 0.1420 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2764 0.9781 2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0933 -2.6753 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8652 -1.2388 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4941 -2.0123 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4175 -2.6977 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 2.8934 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 -2.8045 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7775 0.8967 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 2.8952 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6342 4.2343 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7639 3.1054 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 -0.3030 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 -0.5260 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0198 -1.7258 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 16 1 0 0 0 0 3 41 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 26 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 27 2 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14078639 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.56 13 -0.14 14 0.08 16 0.08 17 0.09 18 -0.15 19 0.09 2 -0.36 20 0.4 21 0.4 22 0.09 23 0.09 24 0.08 25 -0.15 26 0.08 27 -0.15 28 0.28 29 0.28 3 -0.53 4 -0.57 40 0.15 41 0.45 42 0.15 43 0.15 5 -0.57 6 -0.36 7 -0.36 8 0.56 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 1 2 8 9 13 14 rings 6 1 8 9 10 11 12 rings 6 13 14 16 17 18 19 rings 6 17 19 20 21 22 23 rings 6 22 23 24 25 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 5 > <PUBCHEM_CONFORMER_ID> 00D6D2AF00000001 > <PUBCHEM_MMFF94_ENERGY> 114.3463 > <PUBCHEM_FEATURE_SELFOVERLAP> 62.541 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18337410274586058606 1100329 8 18410291437061047354 11135609 12 17533228698591838459 11315181 36 18201717349620330355 11578080 2 17058069255337711354 11607047 403 16478777371755550907 12107183 9 17909556060427559681 12166972 35 18202562878483703968 12236239 1 18060138751548553806 12403259 415 18186794785960603308 13140716 1 18410017666669798058 13224815 77 18408324376314431789 13402501 40 18407759227401188422 13533116 47 18341893051621153864 13782708 43 17386002807073699306 13862211 1 18408882936299892142 14251764 18 18335420171640736330 14341114 176 18334581282422243547 14790565 3 18411705404096589404 14849402 71 18340491166328680600 15081414 286 18270124492166523278 15183329 4 18408887326357757918 15196674 1 18409446998639085741 15510800 12 16879932974460163115 15788980 27 17967814938023787191 1601671 61 18341895147744464354 17349148 13 18333733520191629297 17844677 252 18411422799765474229 1813 80 17095522919761135077 18681886 176 18343011199644796922 19591789 44 18410008844806959028 20028762 73 18343861126043485062 20739085 24 18261404350855581812 21033648 144 18336818809648083117 21033648 29 17530951502050735597 21130935 74 18201716215987205010 21236236 1 18412262809674505975 21267235 1 18408890628654942958 21709351 56 18411693266529606351 21792934 111 18410848863760489665 23522609 53 18120687732052800508 23559900 14 18409158927051817000 23569943 247 17911525294718673062 24771293 8 18272081717775179984 3004659 81 18114176441503919836 3178227 256 18334585616244809714 335352 9 18409165485060339372 34797466 226 16199595812690588856 350125 39 18409167701880934468 3633792 109 18410000032641772431 3680242 22 18334856061692919122 392239 28 18341622490298702649 4073 2 18040722497215192995 4093350 32 16988848302895109060 4214541 1 18410573959672012189 5104073 3 18410858793043915793 59755656 215 18334858273664763030 6138700 20 18335420119864096162 9981440 41 17256242073478320992 9996256 80 18413389843089133686 > <PUBCHEM_SHAPE_MULTIPOLES> 555.72 14.71 2.81 0.94 3.92 1 0.25 -3.43 1.64 1.86 0.11 -1.23 0.18 -0.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 1256.198 > <PUBCHEM_SHAPE_VOLUME> 288.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014150 (6,8-Di-O-methylaverufin)
