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Showing structure for BMDB0063965 (Leucylhydroxyproline)
25227057 -OEChem-12272223453D 37 37 0 1 0 0 0 0 0999 V2000 -2.2056 -3.2369 -0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 2.1143 -0.9760 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4345 2.0192 0.7215 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8382 0.9049 1.9072 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 0.0170 -0.4458 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 1.0966 -1.9315 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1908 0.3915 -0.4286 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9405 -0.9308 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9946 -1.9160 0.1894 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6126 -1.4140 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2215 0.9113 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 0.3221 -0.8929 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3585 0.4443 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7711 -0.1789 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4407 1.1084 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6751 -1.6750 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4974 0.0220 1.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4051 1.0561 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9238 -0.9065 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0955 -1.2284 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 -1.8852 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1288 -1.5904 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 -1.8907 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 -0.7108 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4426 1.5050 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 -0.0128 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 0.2979 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1278 -3.4712 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 0.9962 -2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 0.7223 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -1.8552 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6524 -2.1567 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 -2.1805 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 1.0884 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5057 -0.4036 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9548 -0.4552 2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6144 2.4988 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 28 1 0 0 0 0 2 11 2 0 0 0 0 3 15 1 0 0 0 0 3 37 1 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25227057 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 26 6 22 9 25 3 16 20 15 13 18 7 5 19 24 17 21 27 23 12 10 4 2 8 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.68 10 0.3 11 0.57 12 0.33 15 0.66 2 -0.57 28 0.4 29 0.36 3 -0.65 30 0.36 37 0.5 4 -0.57 5 -0.66 6 -0.99 7 0.36 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 3 14 16 17 hydrophobe 3 3 4 15 anion 5 5 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 0180EF3100000001 > <PUBCHEM_MMFF94_ENERGY> 33.7184 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.801 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 18336256860770200842 11578080 2 17824515669091352700 12251169 10 18412544310310400040 12382932 28 18411136918273188870 12500047 106 18342171129336469896 12553582 1 17676206836714267474 12633257 1 18339909434445597456 12824470 246 18116706511737399923 13296909 8 18131064939647740209 14178342 30 18410855464734852738 14289901 80 17631999953749013274 14445660 50 18411417311171498080 15295992 7 15982329978764419939 16945 1 18269286805955455519 17804303 29 18341053995827370998 1813 80 17386007222420885630 18522851 12 18043272260695956118 19433438 48 18187352230166708874 20281475 54 18407757032762577518 20361792 2 17022614274153973966 212916 134 18198903617629111153 21452121 199 17763450013081186931 21650355 55 18411690002444469616 21713013 43 13045945660109416314 22112679 90 18261399987247618612 22169311 14 18059571344015139354 22926399 37 12535337991745292497 23402539 116 18201424901223763871 23419403 2 17554288735282559445 23532345 11 18342170085717562786 23557571 272 17632305621706653567 23559900 14 18198328749041093080 23598291 2 18041009457144364748 2748010 2 18122650274608682831 3086196 2 18270953669361367706 5706482 22 18340492166923425041 58807428 26 18265052427489079515 6049 1 16772697518601268452 6992083 37 18260832600434646997 74978 22 18337681900464138548 7615 1 18261398913447889404 81228 2 17986977300019602627 90316 7 18187918444184816956 > <PUBCHEM_SHAPE_MULTIPOLES> 316.41 6.99 2.34 1.41 5.99 1.3 -0.18 0.83 -2.69 -2.02 0.17 0.67 -0.66 -0.91 > <PUBCHEM_SHAPE_SELFOVERLAP> 633.543 > <PUBCHEM_SHAPE_VOLUME> 187.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063965 (Leucylhydroxyproline)
