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Showing structure for CHEM030881: Suillusin
131752178 -OEChem-03252310253D 41 44 0 1 0 0 0 0 0999 V2000 0.9122 -1.1823 -0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8844 1.7287 2.5416 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 1.8074 -1.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8405 2.4334 1.8573 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1644 -0.3186 -2.8285 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 -0.5660 0.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4500 0.8142 0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6904 -1.9542 0.3335 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 0.1846 -0.5529 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6307 1.1261 -0.1727 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6044 0.4449 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7343 0.1504 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 1.7111 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -1.1299 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 1.2993 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0818 0.4976 -1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9379 -0.1807 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 0.3646 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0749 -2.2398 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 -0.7427 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4244 -2.0375 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 0.6166 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 -1.5697 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3422 0.0250 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3213 -2.1613 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4630 -1.3641 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9962 2.2427 -3.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 1.9135 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 1.3669 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 -3.2383 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0882 -2.8968 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9906 1.7003 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 -2.2120 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 2.3312 3.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4012 -3.2445 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 3.3019 -3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2524 2.1262 -4.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 1.6812 -3.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6797 -1.4336 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1746 1.7468 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5789 -2.9197 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 34 1 0 0 0 0 3 16 1 0 0 0 0 3 27 1 0 0 0 0 4 13 2 0 0 0 0 5 16 2 0 0 0 0 6 20 1 0 0 0 0 6 39 1 0 0 0 0 7 24 1 0 0 0 0 7 40 1 0 0 0 0 8 26 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 21 31 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 23 25 2 0 0 0 0 23 33 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 35 1 0 0 0 0 27 36 1 0 0 0 0 27 37 1 0 0 0 0 27 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752178 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 17 9 3 5 18 6 11 2 13 12 10 7 14 15 8 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.36 10 0.2 11 -0.17 12 -0.14 13 0.49 14 0.08 15 0.09 16 0.66 17 0.03 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.28 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 35 0.15 39 0.45 4 -0.57 40 0.45 41 0.45 5 -0.57 6 -0.53 7 -0.53 8 -0.53 9 0.48 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 5 1 9 10 12 14 rings 5 9 10 11 13 15 rings 6 12 14 18 19 20 21 rings 6 17 22 23 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 369 > <PUBCHEM_CONFORMER_ID> 07DA60F200000001 > <PUBCHEM_MMFF94_ENERGY> 73.7432 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.389 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 17417269640638744529 1100329 8 17988076837243381994 11135609 12 17606978453614540147 11135609 99 18057881549157517735 11578080 2 18334568015068540332 11796584 16 18333449833249324131 11828532 37 12675463117467669733 12516196 113 18131070433016608498 12633257 1 18059870449758676057 13009979 54 18188228571167686969 13134695 92 17846773023016595705 13140716 1 17273685654086019226 13544653 18 18411147917399948394 13583140 156 18130496492278650277 14787075 74 18342458188108502914 14790565 3 17550099712024380880 14955137 171 17131839793748933256 15927050 60 17411331419250673592 16945 1 18267607778342668352 17349148 13 16559037112272973083 17980427 23 16988572264429137185 17980427 26 17413295116056915640 1813 80 17385725811172267831 19141452 34 18333734606924239983 19784866 140 15285349605035097298 20261772 1 16773792585048552254 20600515 1 18337969921171228143 21033648 29 18334564734293560601 21267235 1 18201449064662681250 21285901 2 17968662605533389503 21330990 113 18041278747088015687 21756936 100 11239703146692881222 229495 10 18268696363589799428 23402539 116 16370725898634672790 23419403 2 18268972276546794996 23559900 14 18413385462201139840 26918003 58 18341895177508522890 3004659 81 18334861606448225170 347723 3 14996285803448913954 439807 62 17342919750369244935 465052 167 17846505858496160711 484985 159 17399800397922828298 5104073 3 17988371493780686547 > <PUBCHEM_SHAPE_MULTIPOLES> 508.69 9.94 2.43 2.01 0.37 0.06 0.63 -6.54 -1.67 0.48 0.63 0.23 1.99 0.84 > <PUBCHEM_SHAPE_SELFOVERLAP> 1151.263 > <PUBCHEM_SHAPE_VOLUME> 267.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030881: Suillusin
