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Showing structure for CHEM057891: Sulochrin
160505 -OEChem-10051904573D 40 41 0 0 0 0 0 0 0999 V2000 -0.8872 2.8291 -0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 0.0706 1.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 0.4532 -2.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3453 0.6185 -2.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7451 0.4931 1.5061 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6684 -3.0471 0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 -2.1194 -1.6663 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 0.4570 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 0.2620 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 0.4557 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7531 -0.7307 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 1.6568 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 0.0782 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 0.2723 -0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8847 -0.0985 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9991 -0.7189 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 -0.1042 1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9178 0.0899 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 1.6687 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5299 0.4810 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 -2.0015 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1551 -0.2931 1.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1254 3.5804 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -4.3531 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -1.6272 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6403 -0.2489 2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 0.0959 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2235 2.6066 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9119 -0.7875 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5482 0.6739 2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9983 -0.9261 2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 -0.0734 2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 0.4265 -2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1463 3.9752 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 2.9732 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 4.4212 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9564 1.4052 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 -5.0759 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 -4.4083 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 -4.5925 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 32 1 0 0 0 0 3 14 1 0 0 0 0 3 33 1 0 0 0 0 4 10 2 0 0 0 0 5 20 1 0 0 0 0 5 37 1 0 0 0 0 6 21 1 0 0 0 0 6 24 1 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 19 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 22 31 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 160505 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 2 9 15 11 14 10 16 1 12 8 6 5 7 3 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.36 10 0.4 11 0.09 12 0.08 13 0.08 14 0.08 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 0.63 22 0.14 23 0.28 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.53 32 0.45 33 0.45 37 0.45 4 -0.57 5 -0.53 6 -0.43 7 -0.57 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 1 7 acceptor 6 8 11 12 16 19 20 rings 6 9 13 14 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 70 > <PUBCHEM_CONFORMER_ID> 000272F900000004 > <PUBCHEM_MMFF94_ENERGY> 97.9898 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.599 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 11754501925068812933 1100329 8 14024866601883508618 12236239 1 17894355475102959217 12633257 1 18130499807988109144 12788726 201 17904782307078448883 13140716 1 18269269247638545584 13583140 156 17913736545829285792 14787075 74 17109322035887883908 14856354 85 18339635746550789366 15375358 24 16773793710424975074 16752209 62 18262786389895588317 16945 1 18409446981448654060 18219364 16 15769487750799998666 200 152 16877941624613236488 20028762 73 17986966331132902831 20600515 1 18272092746497068729 20691752 17 18342182137606720551 21452121 199 17478039922735547935 22112679 90 18189053255831813390 23184049 29 17908423911338324831 23419403 2 16699808684919271311 23559900 14 17916885559794416604 23598288 3 18113610179555661324 3286 77 15574721287231090904 34934 24 18117574022053580988 350125 39 17980215092538320551 427121 178 17987535740099205243 45790113 50 17095532781153472676 465052 167 17969806222955405083 5265222 85 18129119934650733542 5845 1 8560187910669870439 58807428 26 18341058415269759795 602551 16 18342738554814852690 77492 1 17894921740602276045 81228 2 18127955593921323647 90316 7 18408038520107602101 > <PUBCHEM_SHAPE_MULTIPOLES> 452.82 7 3.29 1.87 5.21 2.22 0.26 -0.43 -4.22 -3.54 1.26 1.15 -0.24 -0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 989.149 > <PUBCHEM_SHAPE_VOLUME> 246.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM057891: Sulochrin
Structure
