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Showing structure for CHEM025509: Psilostachyin C
97213 -OEChem-03252318413D 39 41 0 1 0 0 0 0 0999 V2000 1.2366 -1.7548 0.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5527 -1.3427 0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -3.2735 -0.8287 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 -1.6555 0.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6883 -0.4077 0.7765 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7389 0.6606 0.3788 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6204 -0.3585 -0.0432 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2762 2.1316 0.5491 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3930 0.9573 -0.0271 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4238 2.7165 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 1.9665 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2831 0.3537 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 -0.3656 2.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7626 0.4261 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 -1.0255 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 3.0484 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 -2.1047 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 -0.9694 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8125 0.9972 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5866 0.5143 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 -0.6773 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6968 2.2155 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4331 1.3951 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0467 2.8860 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 3.7217 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 2.7267 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 1.4672 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0424 1.0867 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 0.4023 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3507 -0.4278 2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 0.5383 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 -1.2306 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8433 -1.0254 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1461 -1.2910 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 2.7117 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 3.0744 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 4.0750 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7719 2.0194 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7468 0.4640 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 17 1 0 0 0 0 2 7 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 97213 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 39 15 14 7 33 35 34 11 24 38 3 19 20 23 37 9 13 4 27 16 2 21 12 28 32 22 36 31 30 25 10 5 6 17 18 26 29 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.43 14 -0.12 15 0.06 17 0.66 18 0.71 19 -0.3 2 -0.43 3 -0.57 38 0.15 39 0.15 4 -0.57 5 0.28 7 0.28 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 3 acceptor 1 4 acceptor 5 2 7 9 14 18 rings 6 1 5 6 12 15 17 rings 7 5 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 00017BBD00000001 > <PUBCHEM_MMFF94_ENERGY> 60.1565 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.427 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18341057315261902500 10967382 1 18193277613960432029 11578080 2 17415261850738691760 116883 192 17766001592895513798 12054548 360 18339364054665560382 12524768 44 18335691754695815077 12553582 1 18125169225108308758 13140716 1 18335976558014035969 14648413 74 18410851066619399633 14790565 3 17259632443769330272 14817 1 8857807021032671088 15001771 113 18341623559450081937 16752209 62 17612013894609906917 16945 1 18341901783141746328 20511035 2 16816583670278016168 20645477 70 18264759038752949255 20691752 17 17095516327250066093 20905425 154 18114723997883420576 21452121 199 18122048824373481466 21524375 3 17830728021335694664 22802520 49 18410575046229964835 2334 1 18119809372168739981 23402539 116 18040997319820246926 23419403 2 13127941825154817484 23526113 38 17822590359705535442 23557571 272 17908971128953115770 23559900 14 18340759373359447201 2748010 2 18191026909242328324 3060560 45 18268430324698838742 3323516 105 18338528532986069204 4663303 62 18342175613061034061 7364860 26 18341610455536425753 74978 22 18340485578327574305 7832392 63 18339929221038611353 81228 2 17765996104016746504 84936 31 17632289099342031844 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 5.03 3.25 1.3 4.3 0.34 -0.48 -1.01 1.11 -2.35 0.37 -0.44 -0.05 1.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 780.915 > <PUBCHEM_SHAPE_VOLUME> 204.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025509: Psilostachyin C
