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Showing structure for BMDB0064149 (Valyltyrosine)
7009554 -OEChem-12282218563D 40 40 0 1 0 0 0 0 0999 V2000 -1.6363 0.0821 -1.9768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5519 -2.9616 1.1160 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1184 -3.2971 -1.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2477 2.0151 -0.4338 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0007 2.3694 -1.3985 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9299 -0.2529 0.2087 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3868 1.6186 -0.2660 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4530 1.2244 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 0.4111 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 -1.4308 -0.0406 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4489 0.2047 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 2.4213 1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0548 -1.5048 0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 -0.5622 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 -2.6875 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1837 -1.0016 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 0.7231 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 -0.1312 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 1.5936 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 1.1664 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 2.3102 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9488 0.7418 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2572 -1.3516 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6963 1.8074 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 2.6512 -2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4643 3.2313 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9488 -0.7015 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0367 0.6185 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1550 -0.1045 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8579 2.8983 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8487 2.1029 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 3.1729 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 0.0770 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 -1.3054 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4516 -2.5291 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1787 -2.0092 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 1.0653 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0095 -0.4761 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 2.6031 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8647 1.5546 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 20 1 0 0 0 0 4 40 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 M CHG 2 2 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 7009554 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 46 22 7 51 65 31 50 33 15 61 34 64 71 59 23 29 11 43 39 37 20 28 19 49 74 68 4 58 41 12 57 44 56 75 73 40 55 69 30 42 35 67 17 25 72 70 3 66 21 18 5 38 36 52 10 47 53 60 26 32 6 76 24 8 63 16 9 13 62 14 48 54 27 2 45 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.57 10 0.19 13 0.14 14 -0.14 15 0.91 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 0.08 24 0.45 25 0.45 26 0.45 3 -0.9 33 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.45 5 -0.85 6 -0.73 7 0.56 9 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 3 2 3 15 anion 3 8 11 12 hydrophobe 6 14 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 4 > <PUBCHEM_CONFORMER_ID> 006AF51200000001 > <PUBCHEM_MMFF94_ENERGY> 40.9904 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.8 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18261101933518258644 10610426 29 12107801721684981239 10922049 32 18342461400453928727 11405975 8 18408601483700007210 12173636 292 18342733035523199983 12363563 72 10087629438116996600 12788726 201 18195511817378261787 13583140 156 16370990902396368712 14123250 116 18341602758986595349 14123255 52 18335134254918826868 14787075 74 18342735226573536995 15309172 13 18261952942901715225 15342168 16 18409169874675586757 1741750 31 18412538821389662298 18186145 218 18271518689536381552 18785283 64 18122914131002414723 20645477 56 18410856598769327032 21202864 24 18338811112307854595 21250096 35 8862648097546668561 21524375 3 18337947887920888827 21756936 100 18272930535607685496 21864079 5 18262507092425403940 22182937 141 18411420656481529888 23227448 37 18336829813475932764 23419403 2 17055042144791149615 23557571 272 18123754411657987966 23559900 14 18272370850884359458 25 1 18200311005186179634 2637199 183 18340775827632300994 458136 41 18195255420931506595 469060 322 16516238682027902095 474 4 18199187283049315329 5104073 3 18189325922859443672 633830 44 18057889043721766461 6442390 28 18334868207380578987 7808743 9 18261957452923876796 81228 2 18117826922792115203 9882013 296 17240486879474355921 > <PUBCHEM_SHAPE_MULTIPOLES> 378.15 9.16 3.23 1.28 3.26 2.01 0.24 -7.65 -0.21 -1.62 -0.11 -0.76 -0.17 -0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 769.755 > <PUBCHEM_SHAPE_VOLUME> 219.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064149 (Valyltyrosine)
