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Showing structure for CDB000083 (Tyrosine)
71098 -OEChem-03112020263D 24 24 0 1 0 0 0 0 0999 V2000 1.7271 -1.5966 -0.9966 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2133 -0.6209 -0.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 -1.1874 0.4296 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 1.4946 -0.2358 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 1.0053 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0502 0.6553 -0.3537 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3513 0.5693 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 1.4425 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 -0.6940 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 -0.7832 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 1.0403 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0739 -1.0962 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9406 -0.2290 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0477 2.0908 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 0.5639 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 0.8245 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.4318 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -1.3754 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6352 1.4097 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 2.4746 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1732 1.7199 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4029 -2.0874 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 -2.5357 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3449 -1.5256 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 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 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71098 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 3 7 5 10 9 4 2 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.65 10 0.66 11 -0.15 12 -0.15 13 0.08 17 0.15 18 0.15 19 0.36 2 -0.53 20 0.36 21 0.15 22 0.15 23 0.5 24 0.45 3 -0.57 4 -0.99 5 0.14 6 0.33 7 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 3 1 3 10 anion 6 7 8 9 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000115BA00000001 > <PUBCHEM_MMFF94_ENERGY> 24.4999 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.577 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18407755941218833820 10857977 72 12103842371718169817 11769659 78 17702936063153906327 12032990 46 18260552268605039323 12251169 10 10592040254335203866 12716758 59 18040716965518471849 12897270 3 18337116755977542532 12932764 1 17131826586255291953 14251717 144 18202562882404520783 14325111 11 18335420157922527505 15219456 202 18410011048098976905 15775835 57 18059576952783472742 16945 1 18192718838593916169 17990270 104 18269844133696485406 18186145 218 17895191074012305045 200 152 17988923361953169852 20201158 50 18412829053562167518 20279233 1 18334577983449465008 20361792 2 16487253266001360881 20645476 183 16081088199265934683 20645477 70 18413106156436315887 20671657 53 18269284469625069790 21501502 16 18340494382499179032 21501925 9 18411128122327866490 22802520 49 18261120663980821521 23402539 116 18261380135692524644 23552423 10 18187366519074340617 23559900 14 18337944572928472226 57812782 119 18334292046075671102 7364860 26 18339079405908789592 > <PUBCHEM_SHAPE_MULTIPOLES> 244.94 5.98 1.6 0.86 0.42 0.05 -0.03 -0.98 0.94 -0.56 0.11 -0.04 -0.09 0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 506.531 > <PUBCHEM_SHAPE_VOLUME> 139.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000083 (Tyrosine)