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Showing structure for BMDB0063983 (Lysylhydroxyproline)
68578696 -OEChem-12272223463D 39 39 0 1 0 0 0 0 0999 V2000 -3.4178 -0.1355 2.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 -0.9903 -2.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 2.2603 -2.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 2.1878 -0.3627 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2231 -0.4771 -0.0981 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -3.4027 -0.6067 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5705 1.8334 0.6675 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 0.3571 -0.7134 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3375 0.4665 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 0.3559 1.6611 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4488 -0.6199 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 -1.1365 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 -2.0720 -0.0600 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1118 -1.6892 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6159 1.6849 -1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 -0.2767 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 0.1286 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1489 1.5253 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 -0.1074 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 1.3940 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0455 -0.3666 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 1.3284 1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 -0.3740 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -1.6562 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4025 -2.1129 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 -1.7401 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 -2.4099 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 -0.2168 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7951 0.4571 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1540 0.4922 2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4748 -0.6073 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 0.0802 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 -3.6874 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -4.0815 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5678 2.2736 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8528 1.5792 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7947 3.1322 -2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7362 2.7852 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8494 1.8131 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 30 1 0 0 0 0 2 12 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 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 18 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 68578696 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 41 119 104 81 144 97 155 142 90 46 86 116 22 24 31 130 92 6 57 160 113 12 88 13 44 49 112 71 137 58 51 158 47 100 66 9 91 38 68 93 25 105 29 69 159 109 117 154 15 94 83 157 103 148 65 111 62 134 55 4 11 96 162 150 27 138 2 95 14 21 30 151 35 78 85 131 60 140 5 124 40 89 77 43 98 147 56 75 67 127 115 156 132 139 54 136 33 153 61 53 39 107 87 45 10 102 32 23 110 143 121 129 126 120 36 99 123 76 70 3 106 50 64 108 84 79 149 59 42 82 34 17 74 80 52 141 146 122 37 16 72 18 118 161 114 48 133 145 28 152 20 125 63 128 19 73 101 26 8 135 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.68 10 0.28 11 0.3 12 0.57 13 0.33 15 0.66 18 0.27 2 -0.57 3 -0.65 30 0.4 33 0.36 34 0.36 37 0.5 38 0.36 39 0.36 4 -0.57 5 -0.66 6 -0.99 7 -0.99 8 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 3 4 15 anion 5 5 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 04166D8800000001 > <PUBCHEM_MMFF94_ENERGY> 25.8924 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.877 > <PUBCHEM_SHAPE_FINGERPRINT> 10610426 29 14852455504891207683 10803635 8 13254807828255174928 11221954 11 17977375045509403348 12173636 292 16773791511074723598 12633257 1 16153706492768371196 12892183 10 17458059361744696898 13083527 12 17829068828873456387 13544592 271 18187638051381525045 14142880 1 18059573645627058177 15295992 7 17757276981087755553 15309172 13 18342741810188754522 15342168 16 18060144210520708473 15534591 1 16774086162873980938 15775835 57 18202841054593169302 16945 1 17604446110515360159 18186145 218 18130790032298588742 18219364 16 18412822465229950744 19049666 15 17610631808166764139 20645476 183 14835843907325302237 20645477 56 18411418458217727940 21524375 3 18202272615914786542 22182937 141 17986954257446076986 22713019 5 11136845066316660769 23532345 11 16588592989280051835 23557571 272 17750822981293240379 23559900 14 17532665524440384606 27216 239 18186790401078497108 2748010 2 17899708851353210663 31174 14 17910696275339476379 3187 122 17603865619594041300 6049 1 17901406509906769631 633830 44 17631744776725206694 81228 2 18051695743868121614 9981440 41 18118940560567120040 > <PUBCHEM_SHAPE_MULTIPOLES> 332.01 7.23 2.68 1.8 9.84 0.95 -0.33 -5.29 -3.31 1.22 1 -2.15 -0.37 1.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 660.262 > <PUBCHEM_SHAPE_VOLUME> 197.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063983 (Lysylhydroxyproline)
