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Showing structure for BMDB0012245 (Kinetin)
3830 -OEChem-09042100283D 25 27 0 0 0 0 0 0 0999 V2000 3.2008 0.5289 0.9152 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 -0.1078 -0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8516 1.8025 -0.1703 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 -1.7940 0.1099 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9752 1.1333 -0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 -1.2463 0.1207 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 -1.0447 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8064 0.4419 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7906 -0.4920 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 -0.3575 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1368 0.0500 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0188 -0.4631 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 2.1700 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9906 0.4436 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 -2.0867 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4453 1.0220 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5705 -1.7484 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5954 -1.6294 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 0.8826 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 2.4271 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0909 -1.1009 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4756 3.2040 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 0.6498 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6988 -3.1402 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7955 1.7615 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 4 9 2 0 0 0 0 4 15 1 0 0 0 0 5 11 1 0 0 0 0 5 13 2 0 0 0 0 6 11 1 0 0 0 0 6 15 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 10 12 2 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3830 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 23 17 19 5 30 11 22 24 2 20 18 14 9 26 32 6 12 27 16 25 7 4 15 10 3 29 13 8 31 28 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.28 10 -0.04 11 0.48 12 -0.15 13 0.04 14 -0.15 15 0.47 16 -0.01 19 0.4 2 -0.87 20 0.27 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 0.03 4 -0.62 5 -0.57 6 -0.57 7 0.55 8 -0.15 9 0.41 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 donor 1 3 donor 3 2 4 9 cation 3 3 5 13 cation 3 4 6 15 cation 5 1 10 12 14 16 rings 5 3 5 8 11 13 rings 6 4 6 8 9 11 15 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> 8 > <PUBCHEM_CONFORMER_ID> 00000EF600000001 > <PUBCHEM_MMFF94_ENERGY> 24.7958 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.916 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18187642492546364661 10498660 4 18409727339997975524 10608611 8 18342454846391565040 10646746 165 18411418406372178308 10680689 15 18410301336517468522 11132069 177 18334013878155284756 12173636 292 18337667521156036375 12390115 104 18127988412204678617 12500047 106 18411698777305176974 13081056 2 18272090521861842656 13897977 58 18333455356307844788 1741750 31 18340205180944504499 17834072 32 18265051340910092509 18186145 218 18060427902133099434 1986462 14 18412548712599046574 200 152 15841552951098329242 20510252 161 18341897376916699011 20645477 56 18410016502976357725 20645477 70 17131843027970304942 21065201 7 18409730668929880938 22943178 12 18202005434583715406 2297311 6 18340502147889480774 23402539 116 18340199791372887183 23402655 69 17775287153850545468 23557571 272 18343031011679807502 23559900 14 18342740664002471558 2838139 119 16009848582176649167 3268164 11 18410565214970794527 3545911 37 18411422786980324956 4028521 119 18341891853188050204 4214541 1 18410575072258211974 474 4 17240772817270039100 5104073 3 18409449154960803314 5281201 14 18130797771797838988 573450 72 18187915184409881226 77779 3 18410858763512056318 9709674 26 18413113857307682198 > <PUBCHEM_SHAPE_MULTIPOLES> 298.5 9.86 1.92 0.74 8.37 0.07 0 2.64 -0.31 -2.31 0.03 0.58 0.04 0.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 661.147 > <PUBCHEM_SHAPE_VOLUME> 159.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0012245 (Kinetin)
