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Showing structure for FDB030273 (16α, 17-epoxy gibberellin A12)
46173115 -OEChem-03262312203D 51 55 0 1 0 0 0 0 0999 V2000 -4.5887 1.1215 0.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2759 2.5715 1.2030 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3899 3.1813 -0.8992 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8527 1.1995 -1.6577 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3045 -0.4184 -0.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 0.1565 -0.2447 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8176 -1.3153 0.1943 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7363 -1.3909 0.0901 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5027 0.1802 0.3478 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1136 0.0691 0.4820 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1685 0.9033 -0.3915 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3332 -0.5295 -0.9737 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1870 0.7581 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 0.1432 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6187 -2.3949 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0998 -2.0324 -0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 0.3354 0.5250 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6880 0.0066 1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3729 -2.3448 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 -1.8144 -1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 -0.7061 1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 -2.1606 1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0855 2.3615 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 1.7419 1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 0.3776 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 -1.4265 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7822 0.2144 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4697 0.8563 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1893 -0.3740 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 0.5088 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 1.8401 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 1.1676 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 -0.3959 -2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 -2.5538 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5262 -3.3587 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6665 -2.3780 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4855 -2.5978 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4195 -0.7558 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5533 0.1959 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 -3.3877 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 -2.1608 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -1.7798 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 -2.8583 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7276 -1.2076 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0341 -0.4728 2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 -0.6328 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 -2.5390 0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2838 -2.7845 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 1.8566 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6651 2.5563 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 1.9197 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 23 1 0 0 0 0 3 23 2 0 0 0 0 4 25 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 27 1 0 0 0 0 11 23 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 16 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 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 M CHG 2 2 -1 4 -1 M END > <PUBCHEM_COMPOUND_CID> 46173115 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.3 11 -0.11 12 0.09 13 0.09 17 -0.11 18 -0.05 2 -0.9 23 0.91 25 0.91 3 -0.9 38 0.1 39 0.1 4 -0.9 5 -0.9 9 -0.04 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 2 3 23 anion 3 4 5 25 anion 5 6 7 8 10 11 rings 6 8 10 17 19 21 22 rings 8 6 7 9 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 02C08BBB00000001 > <PUBCHEM_MMFF94_ENERGY> 118.1527 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.971 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18268713809657122056 10863032 1 18201152273194062194 10967382 1 18410001143914915914 11132069 177 18272358772212203979 11370993 70 15339115736528905916 11578080 2 17972562667703438812 12035759 4 18261123941557761726 12403814 3 17821722836884410479 12553582 1 18410288103564772501 12788726 201 18199761258068215368 13132413 78 18412824698723857205 13140716 1 18410001144115785610 13172582 1 18412256238058012521 13224815 77 18336539499324560466 13583140 156 14707471655263500818 14178342 30 18195511804313310571 14223421 5 18267296526257311944 14289901 80 17095516301411521771 14713325 29 16384819778225346764 14787075 74 17676777547283423899 14790565 3 18337123322793368220 14955137 171 18199209393625240811 15375462 189 18334575745993134299 1601671 61 18272378550547183861 16752209 62 18269270162429935404 16945 1 18187354480281042332 17349148 13 18131057256579014951 18186145 218 18411974797441150716 20600515 1 18130211748921394704 20691752 17 18115856550641603784 20715895 44 17685761438141396853 20739085 24 18122648084027733705 20905425 154 18339919299684945038 21421861 104 17899134914599126890 22112679 90 18271228474401677655 22907989 373 15591626643718226124 23184049 59 18339920429176824355 2334 1 18266166417504286114 23402539 116 18341896311991519988 23419403 2 15020104429468371488 23558518 356 17834394897051245171 23559900 14 17632300081752697236 2748010 2 18268137846189780914 34934 24 18412823594574026441 350125 39 18123190095967802290 352729 6 17618208512634025925 44154327 71 18408610244631242646 474 4 18188211025635367804 484985 159 14138007903397133450 5104073 3 18271240620548125043 633830 44 18202280337790679052 7832392 63 18342455984368124307 9981440 41 16977570851413134889 > <PUBCHEM_SHAPE_MULTIPOLES> 485.14 7.14 2.8 1.43 2.97 0.53 0.11 -0.21 -0.95 -0.63 -0.08 -0.39 -0.05 -0.92 > <PUBCHEM_SHAPE_SELFOVERLAP> 1070.253 > <PUBCHEM_SHAPE_VOLUME> 261.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB030273 (16α, 17-epoxy gibberellin A12)
