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Showing structure for FDB002193 (Anonaine)
3462225 -OEChem-03252305593D 35 39 0 1 0 0 0 0 0999 V2000 -0.2738 2.8423 0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6726 2.7995 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -3.2876 0.2389 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0196 -2.1296 -0.1918 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7341 -0.8112 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -2.0695 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1537 -0.8193 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 0.4016 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9113 -2.1236 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 -3.3203 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 -0.8666 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 0.3435 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 1.5675 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 0.3849 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1309 1.5536 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5323 -0.9565 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 1.4222 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 3.6112 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3133 0.1368 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 1.3212 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 -2.2708 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 -2.9903 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0651 -1.9945 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 -2.2800 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7651 -2.0595 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 -3.2331 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5793 -4.2491 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 -3.3288 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9426 0.4015 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 -1.8828 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 2.3641 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 4.3097 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4959 4.1875 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 0.0626 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 2.1728 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3462225 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 10 0.27 11 -0.14 13 0.08 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.56 19 -0.15 2 -0.36 20 -0.15 26 0.36 29 0.15 3 -0.9 30 0.15 31 0.15 34 0.15 35 0.15 4 0.41 5 -0.14 6 0.14 7 -0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 5 1 2 13 15 18 rings 6 11 12 16 17 19 20 rings 6 3 4 5 7 9 10 rings 6 4 5 6 8 11 12 rings 6 5 7 8 13 14 15 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> 1 > <PUBCHEM_CONFORMER_ID> 0034D45100000001 > <PUBCHEM_MMFF94_ENERGY> 54.2277 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.917 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18198317669021995658 10411042 1 18050849119835606254 10616163 171 18411140246962936446 10967382 1 18338234856038925415 1100329 8 18267028443416125441 11578080 2 17246069241748121812 12173636 292 18339637820097048268 12553582 1 18194964281909095067 12788726 201 18335138751965980914 13027679 85 18194119853031791783 13140716 1 18337107981275071594 138480 1 16609697857461809903 14081887 123 18269822272323628600 14178342 30 17834097659444416328 14787075 74 17534915387171091674 14790565 3 18340214007725556417 15042514 8 18410016562958544715 15309172 13 18195535787379309033 15442244 35 18336260142415755154 16087824 20 18410856578027596589 16752209 62 18339349799463129463 16945 1 18265896852155168175 19591789 44 17545887031848139622 19868273 325 18266457804948939806 20510252 161 18342741810109782840 20775438 99 16545192285079196255 21029758 11 18123464144793441127 21267235 1 18264497354653625086 21524375 3 18116718400359583080 2334 1 18337952423321586927 23402539 116 18271238442894145470 23419403 2 16748687655100266812 23557571 272 18201167649783565556 23558518 356 18334299742995052466 23559900 14 18200872878067991826 238 59 16815701355246353885 25147074 1 18040715879830690484 2748010 2 16894261985300481591 3091708 16 9129629329133229937 335352 9 18121780517771541534 34934 24 18196084679957394471 350125 39 18194407688459409368 352729 6 18339358539906284035 6438718 38 17988929998010198735 7097593 13 17899399910324763186 7364860 26 17475233496609311949 81228 2 18268443497268356138 90525 40 18339079259488965686 9709674 26 18343588434590801590 > <PUBCHEM_SHAPE_MULTIPOLES> 394.87 5.69 4.19 0.68 4.88 0.98 0 -0.28 -0.32 -3.55 0.18 0.09 -0.08 -0.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 902.832 > <PUBCHEM_SHAPE_VOLUME> 203.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002193 (Anonaine)
