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Showing structure for CHEM029900: O-Formyloreadone
14433042 -OEChem-09042107203D 39 41 0 1 0 0 0 0 0999 V2000 -3.0366 1.1195 0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 -1.1900 0.2246 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 -2.2802 1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 -0.9323 -1.0439 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 0.6023 0.2616 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4639 -0.2321 -0.1251 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0655 -0.0531 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 0.4082 0.4775 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5681 2.0814 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1306 -1.5073 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 1.8890 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 -1.6689 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 -2.3507 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 0.0616 -0.2241 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1970 2.6529 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2734 0.7117 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 -0.0618 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 2.3094 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8274 -1.5594 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 0.6108 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 -0.2719 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 0.1610 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8083 2.1985 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2782 2.6999 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 -1.4842 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 -2.0010 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9941 -3.3330 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 -2.5150 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 0.0429 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 3.7172 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 1.7268 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2043 0.7881 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2141 0.2012 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -0.6350 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3548 -0.5084 -2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 0.9482 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 2.6670 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 3.0652 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0915 -2.5409 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 12 2 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14433042 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 35 31 8 9 38 42 4 43 37 16 18 17 23 3 32 27 15 7 26 29 41 6 22 36 45 5 28 39 10 11 24 34 14 21 30 44 25 12 13 40 2 33 20 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.56 11 -0.28 12 0.45 13 0.06 14 0.56 15 -0.29 18 0.42 19 0.66 2 -0.43 3 -0.57 30 0.15 39 0.06 4 -0.57 6 0.06 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 3 acceptor 1 4 acceptor 3 7 16 17 hydrophobe 5 1 8 11 14 18 rings 6 5 6 7 10 12 13 rings 6 5 6 8 9 11 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00DC3B1200000001 > <PUBCHEM_MMFF94_ENERGY> 48.636 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.62 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18189333472361994498 10616163 171 18341897333550404871 10756046 5 18265048038179812735 10967382 1 18266178511862861016 11132069 177 18337952277598719152 11806522 49 18412258475720227445 12553582 1 18338529602717872907 12596599 1 17845671247613493506 13140716 1 17977111480429831066 13583140 156 14045467700339668579 14178342 30 18339914901469901856 14787075 74 17986948746797807936 15196674 1 18411135805871352058 15536298 74 18270962324226650458 16945 1 18263659492353770194 17492 54 17968950815192659740 19591789 44 16751294704169567368 200 152 18343012324772903215 20645477 70 18200027494885484079 20739085 24 17186473160275593897 20905425 154 18269274569340441014 21029758 11 18341047527158210761 21267235 1 18339369577777348299 21501502 16 18337674088023979066 21634736 98 18341049730476134959 221490 88 17976258255502482515 2334 1 18336835195069746658 23388829 49 18411139142755213224 23402539 116 18411412900245158468 23419403 2 15668074076610472208 23463225 33 18190746323777307784 23557571 272 18131354090063188182 23559900 14 18270681940588396852 2748010 2 18337679598662042680 2871803 45 18411414025136297423 335352 9 17906171750430674508 34934 24 18340201878341851241 5104073 3 18340485569257599250 57096353 35 18408610261711002422 7364860 26 18056196010363285888 7832392 63 18268714896204564257 9709674 26 18411426085452411346 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 6.7 2.87 0.92 2.17 0.42 0.27 -1.8 1.4 0.57 -0.37 -0.35 -0.14 -0.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 780.375 > <PUBCHEM_SHAPE_VOLUME> 202.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029900: O-Formyloreadone
