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Showing structure for FDB011815 (Hydrocotarnine)
3646 -OEChem-09042105353D 31 33 0 1 0 0 0 0 0999 V2000 2.9599 -0.7425 -0.2007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 1.6574 0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -2.2841 -0.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1538 -0.1203 -0.3757 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.6789 -0.2170 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 1.1925 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 1.9588 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 -0.9690 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 1.0700 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 -0.9300 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5579 1.8859 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -0.2163 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 1.1526 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3945 -0.8789 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7654 0.4507 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2236 -3.0098 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 2.7479 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 2.4426 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 -1.7678 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 -1.4353 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1399 0.7864 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 1.6575 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 2.9666 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 -1.2231 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3966 -1.7532 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2569 -0.2672 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3819 0.5234 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4255 0.3667 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -3.1410 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 -4.0001 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1281 -2.5174 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3646 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.36 10 0.08 11 -0.15 12 0.08 13 0.08 14 0.27 15 0.56 16 0.28 2 -0.36 23 0.15 3 -0.36 4 -0.81 5 -0.14 6 -0.14 7 0.14 8 0.41 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 1 2 12 13 15 rings 6 4 5 6 7 8 9 rings 6 5 6 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00000E3E00000001 > <PUBCHEM_MMFF94_ENERGY> 50.1754 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.7 > <PUBCHEM_SHAPE_FINGERPRINT> 108231 29 18201159978434210161 10967382 1 18411138068976251614 10980938 120 18410575046034857531 11132069 177 18412821378355376416 11471102 20 18411131459522808141 11578080 2 17025995121748258158 11806522 49 18341891956720614855 12032990 46 18341619212943035404 12553582 1 17545039299614120923 13140716 1 18195245748543551003 13221675 6 18342175566132573727 13380535 76 18408323302108722067 14178342 30 18268138765081141880 14251717 144 18411416237081436503 14325111 11 18412827988336554988 14614273 12 18260821566848507421 15196674 1 18412546500480015853 15309172 13 18337962284524274769 15375462 189 18341900649771403945 15442244 35 17979355261671222211 15536298 74 18201158763237676174 16945 1 18337952268644845933 18186145 218 18411985754013700620 19021347 11 18409446964263639923 193761 8 17978228257884145724 19591789 44 18411421695964160430 200 152 18130498709035552757 20201158 50 18407760339602493803 20510252 161 18273497892139764392 20645476 183 17752220623727984606 20645477 70 18342453708541957519 21267235 1 18340778099480297831 21501502 16 18266739074062372563 21524375 3 18341612654839243190 2334 1 17906733957454947615 23402539 116 18270952561354458870 23402655 69 18342168956631819973 23463225 33 18336826399082199840 23552423 10 18337393725512304789 23559900 14 18125150542200985650 2748010 2 17691689304182967804 2871803 45 18410851071162195967 3312278 4 18341333314630246137 335352 9 18051696542388504588 33824 294 18409165528379569323 34934 24 18340483353540004045 4072396 5 18263059094279886307 43471831 8 18408318865576310450 5104073 3 18412827966972222929 528886 8 18411695529966782488 53812653 166 18343018869886597320 54173680 148 17977387458033233042 7364860 26 18197218048949670734 81228 2 17617928579592629786 8809292 202 18188776170686544043 > <PUBCHEM_SHAPE_MULTIPOLES> 306.68 5.99 2.56 0.67 2.44 1.23 0.04 -0.31 -0.34 -0.71 0.43 0.05 0.1 -0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 667.147 > <PUBCHEM_SHAPE_VOLUME> 167.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011815 (Hydrocotarnine)