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Showing structure for CHEM005095: CHILTE (CNIDOSCOLUS (ALSO KNOWN AS JATROPHA) SPP.)
5352447 -OEChem-10091915213D 21 20 0 0 0 0 0 0 0999 V2000 0.4913 0.3640 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 -0.0509 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5815 -0.3099 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 0.0216 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3109 1.6012 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 -0.9745 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5627 -0.6514 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 0.8358 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 -0.5684 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 -1.2132 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1996 1.1019 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 -0.3298 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 1.7867 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 2.4807 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 1.5258 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 -1.8874 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4794 -1.2665 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 -0.4833 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4515 -1.7397 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6273 -0.4281 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0392 -0.3017 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5352447 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 12 9 10 4 7 11 1 8 6 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.28 10 0.15 2 0.14 3 -0.29 4 0.14 5 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 5 hydrophobe 1 6 hydrophobe 1 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051ABFF00000003 > <PUBCHEM_MMFF94_ENERGY> 1.7717 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 11169909506967343875 14390081 3 12535345696901050387 15310529 11 17821450178979699278 20096714 4 17487342787776036565 20653091 64 18057601177527510771 23552449 11 18272079556393650057 24536 1 17314492906958739469 29004967 10 18409446994496988704 > <PUBCHEM_SHAPE_MULTIPOLES> 144.06 3.62 1.21 0.95 0.49 0.42 -0.04 -1.44 -0.65 -0.29 -0.33 0.12 -0.05 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 254.411 > <PUBCHEM_SHAPE_VOLUME> 95.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005095: CHILTE (CNIDOSCOLUS (ALSO KNOWN AS JATROPHA) SPP.)