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Showing structure for CHEM027774: N5-(4-Methoxybenzyl)glutamine
131751461 -OEChem-09042105313D 37 37 0 1 0 0 0 0 0999 V2000 -0.7375 0.1663 1.7792 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8830 -0.8281 -1.6661 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1008 -0.3599 0.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5220 1.0703 -0.9793 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 -1.4664 0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 2.2151 0.1348 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0989 0.8653 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1931 -0.2367 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3043 1.1537 -0.4616 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9639 -0.4645 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 -1.8869 0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 -1.1019 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2018 -0.0640 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 -1.3627 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8161 -0.1111 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 -0.6330 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9143 0.6187 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 0.3577 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0461 2.0682 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4392 0.5716 1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 1.7840 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7335 -1.1883 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 0.0256 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9832 1.4758 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -2.9512 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 -1.7972 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 -1.9204 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8744 2.4647 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5542 3.0563 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -2.1322 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 0.1031 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3032 -0.8405 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3003 1.3736 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4575 -1.6202 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8932 2.5352 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4353 1.6285 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3136 2.8594 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 34 1 0 0 0 0 3 13 2 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751461 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 59 52 32 23 67 71 9 12 21 70 31 18 22 24 35 45 58 26 42 20 68 56 17 74 77 79 82 73 10 51 2 50 6 28 27 43 63 7 25 61 81 57 16 8 66 44 69 39 4 5 53 41 80 33 75 11 64 13 3 47 76 34 19 46 78 65 60 37 62 54 14 15 29 72 36 49 48 40 55 38 30 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.57 10 0.57 11 0.44 12 -0.14 13 0.66 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.28 2 -0.65 27 0.37 28 0.36 29 0.36 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.36 5 -0.73 6 -0.99 8 0.06 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 3 2 3 13 anion 6 12 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 07DA5E2500000001 > <PUBCHEM_MMFF94_ENERGY> 38.8941 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.73 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18409739460632763040 11128504 68 18272933812572559447 12616999 72 17846776278543627518 12633257 1 14490477529874629890 12670546 177 17988923362074567303 12730499 353 18342747320832807466 13675066 3 12612760086141309923 13955234 65 17678457467838445938 14123256 34 11887675108495372028 1420 369 10735879456761457460 14251718 22 18343021107722547653 14251732 14 17060338552251833599 14251757 5 17488736904343837927 14251758 9 11095889233471851675 14251764 30 14333123117941054389 14366163 111 18272931587832176219 14528608 73 18411416198447751837 14774955 27 17822012029642967316 15188451 53 11242266177206627529 15475509 84 13334726930405491054 15527383 91 11386368153925936510 15537594 2 14477241543910860661 17834072 33 18131912658786009853 1813 80 12607398901413850171 193927 3 12823296810121151070 19489759 90 12107786303221912967 19784866 240 11671790381337535642 20645477 70 17489314036157873062 20832881 197 11600006561331696799 20871999 31 17489871544155439395 22950370 63 16272206397285749099 23016692 55 11023831695263158912 23402655 69 18059860549790590418 23503953 91 14779553426231143562 23559900 14 15697706099536126266 23590187 198 9943802292581665405 23622692 88 14345794950875809050 270888 7 18260269689801050260 2767999 5 17821727251810207756 2838139 119 18334010597222458556 312425 54 8214144040614376036 328317 168 18333450941070875922 3472631 163 18188213212401456164 34797466 226 18343588430242820397 351380 3 11959732659673141820 42 15 7925909287843373291 4325135 7 18412543228316102463 465052 167 11527941296344839609 5207 217 18259984916109809259 53794403 172 18120654892627450868 543368 44 18408602574405409469 559249 180 9727632800713900385 5924683 9 13190924042365607185 960060 61 14979947073423803752 9841814 1 13398333643443795186 > <PUBCHEM_SHAPE_MULTIPOLES> 357.57 15.26 1.79 1.28 7.84 0.42 0.03 7.9 4.54 -0.78 -0.02 -0.27 -0.22 -0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 725.72 > <PUBCHEM_SHAPE_VOLUME> 207.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027774: N5-(4-Methoxybenzyl)glutamine
