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Showing structure for CHEM008106: Oxadixyl
53735 -OEChem-10091909223D 38 39 0 0 0 0 0 0 0999 V2000 1.3487 -3.0632 -0.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 -1.6441 -1.8989 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 2.5150 -0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 2.1181 -0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6915 -0.9888 0.3014 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1389 0.2306 0.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5479 -1.6194 1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 0.3234 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 -2.9110 1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 0.1846 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0017 0.5457 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0525 -1.8518 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0147 1.3379 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 0.2745 -1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3918 0.6355 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1273 -0.0576 -2.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3413 0.6948 2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0355 0.5000 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 0.9733 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6915 1.8026 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5044 -1.8529 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 -1.0346 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 -2.8630 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 -3.7751 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8045 0.1683 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9855 0.8085 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 -1.1285 -2.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 0.4112 -3.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 0.3964 -2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 -0.2403 3.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 1.0326 2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8624 1.4607 3.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1179 0.5688 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 0.2533 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 0.5436 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9831 1.0914 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 1.3922 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2650 2.7235 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53735 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 13 11 18 20 6 9 12 17 14 5 1 16 15 10 2 19 7 3 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.43 10 -0.14 11 -0.14 12 0.78 13 0.57 14 -0.15 15 -0.15 16 0.14 17 0.14 18 -0.15 19 0.34 2 -0.57 20 0.28 25 0.15 26 0.15 3 -0.57 33 0.15 4 -0.56 5 -0.36 6 -0.18 7 0.3 8 0.12 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 5 7 9 12 rings 6 8 10 11 14 15 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0000D1E700000004 > <PUBCHEM_MMFF94_ENERGY> 85.3288 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.382 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18340499858624666552 11315181 36 17773320244024982352 11578080 2 17533217453491855397 12326174 3 18337389344497995747 12592029 89 18334284388180585648 12788726 201 17474934906726244042 14817 1 14924760355890713230 15309172 13 18261673791397180440 16945 1 18129399214160553121 1813 80 17698162850986311430 18915476 22 18188474779809007095 19765921 60 18272082842122804897 20361792 2 17979349768566682847 21524375 3 18340485689638235764 21731516 1 17905614298193920195 22802520 49 16011308647407888691 23419403 2 17621372056874712446 23557571 272 16515973566697283269 23559900 14 16154267179289877610 3286 77 17897163520964095971 3797600 57 18058164106555105167 404807 14 15333257367726840726 4340502 62 18337967769962390115 474 4 18341619234681882344 5845 1 8257247623748422910 77492 1 17917705769408932153 81228 2 17108176335917822072 81539 233 18334572447299988932 > <PUBCHEM_SHAPE_MULTIPOLES> 378.15 5.7 2.73 1.97 0.96 1.71 0.09 -3.92 0.04 3.45 -0.36 -1.18 0.4 -0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 796.075 > <PUBCHEM_SHAPE_VOLUME> 213.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008106: Oxadixyl
