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Showing structure for BMDB0064100 (Tryptophyl-Lysine)
18799209 -OEChem-09042101503D 48 49 0 1 0 0 0 0 0999 V2000 0.1556 -1.9698 2.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 2.7948 1.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 1.8759 -0.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5822 -0.6030 0.3024 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 0.3047 -2.3291 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 -4.1183 0.4655 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1095 0.2934 -1.0679 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 0.5097 1.0596 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6173 0.4666 1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3802 -2.7981 -0.0863 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8950 -2.6380 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 0.4263 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2739 -1.3032 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 0.3287 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 -1.7722 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 -0.1210 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 0.8726 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3796 -1.0099 -2.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6664 0.3482 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 1.7642 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6488 0.2001 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2293 2.1764 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 1.5003 1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2852 2.4718 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 0.5089 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9505 1.3405 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 -0.4193 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 -2.6860 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4242 -2.7739 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2606 -3.4291 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -0.4286 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 1.3294 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2423 1.1651 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 -0.5925 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 -0.5305 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2277 -1.6168 -3.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4232 1.2620 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 -0.5018 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8929 0.7891 -3.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 -4.8407 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 -4.2412 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4354 -0.5441 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 2.9335 -1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 1.7536 2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5546 3.4756 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3545 -0.5647 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5753 0.2472 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 3.6108 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 20 1 0 0 0 0 2 48 1 0 0 0 0 3 20 2 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 35 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 39 1 0 0 0 0 6 10 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 19 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18799209 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 37 103 51 140 136 141 117 145 110 29 101 6 146 62 106 172 93 183 142 27 123 132 25 177 9 152 19 46 3 161 28 76 112 66 16 121 187 74 171 134 185 170 39 176 57 96 84 158 160 22 43 97 41 38 182 23 92 147 68 165 73 98 58 12 36 8 179 168 82 129 47 109 26 50 86 70 126 10 102 153 90 80 163 119 95 186 78 143 130 65 105 21 53 114 154 164 184 99 83 77 138 13 40 127 20 69 173 155 175 33 14 59 7 52 48 94 64 139 71 44 55 35 85 61 108 91 15 128 18 54 31 148 174 124 150 75 118 2 149 178 144 151 34 120 111 167 11 104 45 67 24 135 181 72 87 133 81 56 131 115 113 79 32 169 60 42 49 156 100 157 125 5 4 30 137 180 159 107 89 88 63 162 166 116 122 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.57 10 0.33 11 0.18 13 -0.18 15 0.57 17 -0.15 18 -0.3 19 0.27 2 -0.65 20 0.66 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 35 0.37 36 0.15 39 0.27 4 -0.73 40 0.36 41 0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.36 47 0.36 48 0.5 5 0.03 6 -0.99 7 -0.99 8 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 2 3 20 anion 5 5 13 16 17 18 rings 6 16 17 21 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 011EDA6900000001 > <PUBCHEM_MMFF94_ENERGY> 26.749 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.121 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 18342747273450738327 13994607 96 17167860872126065037 14251740 79 18272088331069949006 14251751 93 18335423477831754249 14251757 5 18337116773600328574 14713325 29 18336838596705600266 14790565 3 18195816167640694576 15183329 4 18114179723434219950 15209289 33 18412825810866997545 18927931 339 10447659019332938584 20775438 99 15895826266453766911 21304303 282 14618855248723756282 23402539 116 18412547592198404556 23419403 2 13489918512513993775 23559900 14 18272088323551042712 2818148 4 17686081769106205939 350125 39 18336831982740177371 444769 64 18114462259183411338 5283173 99 18339358669494223040 70251023 43 17414978425757151127 7226269 152 18343024363798797192 9925002 15 13192635998405969249 > <PUBCHEM_SHAPE_MULTIPOLES> 456.38 9.05 3.42 1.81 20.84 2.36 0.35 -3.99 4.25 -2.42 -0.87 -0.83 0.1 -0.68 > <PUBCHEM_SHAPE_SELFOVERLAP> 949.747 > <PUBCHEM_SHAPE_VOLUME> 259.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064100 (Tryptophyl-Lysine)
