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Showing structure for CHEM061439: (+/-)-Threo-4-Fluoromethylphenidate
10753242 -OEChem-09202600273D 36 37 0 1 0 0 0 0 0999 V2000 4.8362 -1.1975 0.4766 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 2.1805 0.9420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8722 2.8076 -1.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 0.1528 -0.2874 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4544 -0.3680 0.0350 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3347 -1.8446 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 0.4707 -0.6886 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4297 -2.6852 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 -2.0808 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8418 -0.6028 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 0.0192 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 1.9547 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 0.0870 -1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 -0.4444 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 -0.3270 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 -0.8584 1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5879 -0.7995 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 3.5356 1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3543 -0.2771 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 -2.2774 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4127 -1.9446 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5598 0.3529 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 -2.7335 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 -3.7125 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0463 -2.1942 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5667 -2.6289 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 0.0975 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8146 -0.1807 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7456 -0.4847 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 0.4557 -2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -0.4806 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 -0.2809 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -1.2203 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 3.8700 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 4.1845 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 3.5761 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10753242 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 7 10 8 2 6 9 11 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.19 10 0.27 11 -0.14 12 0.66 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.19 18 0.28 2 -0.43 27 0.36 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.9 5 0.27 7 0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 3 acceptor 1 4 cation 1 4 donor 6 11 13 14 15 16 17 rings 6 4 5 6 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 00A414DA00000001 > <PUBCHEM_MMFF94_ENERGY> 34.0321 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 17751614723643317365 11646440 116 17988092102200724329 12553582 1 18334293210186336347 12788726 201 18338252491354068896 13083527 12 17263815462446795911 13140716 1 18411984701577758571 13583140 156 17700096987008897610 14178342 30 18193833739833637130 14787075 74 18045212997803986768 14817 1 15512709995324057229 14863182 85 16243507279458616991 15375462 189 18113623416866719259 16752209 62 18190166911040044263 16945 1 18188194425560252151 17804303 29 18338519750453578163 18186145 218 12829203382090253655 18410436 195 18268996547433040109 19049666 15 17629204806075580246 200 152 17458064854749548034 20361792 2 18337666541872182111 20510252 161 18340483348817593592 20600515 1 18411709785216718669 21296965 67 18336263534943676543 21524375 3 17050199676185741516 21650355 55 18341611503587534937 22112679 90 18264509371681579269 2255824 54 17829333832270492575 2297311 6 18343030977963842278 232386 152 18336547226081729831 23402539 116 18341043051823413511 23419403 2 18196062616821652133 23557571 272 18343022177554571628 23559900 14 18410847742842168122 238078 22 18262251017948377438 2748010 2 18193821850888985909 305870 269 10231217917178476839 350125 39 17619360809604613331 427121 178 16839420089253895033 465052 167 18117009977738444083 5902787 121 18338800146876415951 6442390 28 17553225211022415153 7364860 26 17838905085264014221 74978 22 18120374517446710975 81228 2 18268164088128833561 > <PUBCHEM_SHAPE_MULTIPOLES> 346.44 6.46 3.18 1.2 1.77 3.1 0 -5.49 0.52 -1.97 0.8 0.62 0.48 -0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 722.939 > <PUBCHEM_SHAPE_VOLUME> 197.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM061439: (+/-)-Threo-4-Fluoromethylphenidate
