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Showing structure for FDB111979 (Lysyllysine)
128837 -OEChem-12282218403D 45 44 0 1 0 0 0 0 0999 V2000 -0.7324 -0.8067 2.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 2.9772 1.5899 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5585 2.3172 -0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 -0.2226 0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7589 -3.3720 0.6462 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9945 -0.5533 -1.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4998 1.0457 -1.1669 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1332 0.8973 0.6770 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4426 1.1510 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 -2.0883 0.0612 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6632 -1.8820 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 0.0036 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 -0.5518 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7776 0.3132 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4834 -0.9886 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 -0.4150 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -0.8576 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2236 2.1055 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0465 0.9271 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 0.7008 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2277 1.3586 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 2.0621 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 -2.0648 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1325 -2.7054 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 -1.9329 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6639 -0.2223 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 -0.9006 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6686 0.2858 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7065 -0.4851 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4826 -0.4025 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 0.5779 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2399 1.1945 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 -0.5086 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0530 -1.2363 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 -1.7447 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0093 -1.1035 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6160 1.7534 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6876 1.0220 -2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1834 -4.1275 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 -3.4510 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5955 -1.3763 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7808 -0.3491 -2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9108 0.2738 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8430 0.9491 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 3.7692 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 18 1 0 0 0 0 2 45 1 0 0 0 0 3 18 2 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 17 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 19 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 128837 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 73 89 22 136 142 54 194 44 3 94 174 118 21 189 180 153 95 183 67 173 100 18 70 17 53 111 115 133 28 92 204 120 186 156 86 196 184 11 123 190 103 132 25 130 7 76 178 110 181 56 97 158 79 30 147 166 134 15 13 165 179 19 127 78 105 87 119 69 61 135 81 46 114 48 99 27 83 175 14 148 193 5 198 192 145 169 75 35 29 24 129 109 205 107 155 206 82 201 125 106 64 96 126 170 8 65 157 162 2 26 122 88 72 177 137 55 39 63 9 68 160 185 90 116 191 59 52 154 188 202 167 149 146 49 159 77 45 12 50 108 113 31 10 71 41 112 20 37 38 43 187 36 138 117 140 6 124 91 4 121 172 168 163 139 197 161 182 62 176 131 85 51 58 42 16 199 32 143 80 84 101 203 104 74 128 23 66 144 151 47 93 150 141 57 98 102 34 171 164 40 152 195 200 60 33 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.57 10 0.33 15 0.57 17 0.27 18 0.66 19 0.27 2 -0.65 3 -0.57 30 0.37 39 0.36 4 -0.73 40 0.36 41 0.36 42 0.36 43 0.36 44 0.36 45 0.5 5 -0.99 6 -0.99 7 -0.99 8 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 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 18 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001F74500000001 > <PUBCHEM_MMFF94_ENERGY> 8.404 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.881 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 17167866369611039995 12788726 201 18341331076930945882 12954195 1 18270683047772639621 13544592 145 18341328989402766392 13964095 4 18187650198039427750 14178342 30 10518893096041065723 14251740 79 18411140203606990612 14251752 14 18187081737452970334 14508225 48 18343025488932873296 15052358 14 18411135831361646183 15099037 51 18410291436433176447 15183329 4 18411981330028470190 16752209 62 18335699408559509136 17834072 8 18410854360642979551 17980427 23 16557924427500569992 21279426 13 18411695508513265925 22079108 93 11674881099985949102 22224240 67 11530485536476866733 23402539 116 17988652869266052617 23559900 14 18339923831318787608 2637199 183 18186790401426377459 266924 87 18196094348071066198 3004659 81 18334013909100939422 3009799 131 18131627898491620544 3084891 72 18411131437736975659 3084891 8 18268427945239464407 5283173 99 18408601479025608396 59682541 35 9006762198969178631 621550 34 16900742511024208739 > <PUBCHEM_SHAPE_MULTIPOLES> 353.48 12.85 2.79 1.3 7.06 0.15 -0.31 0.18 9.73 -1.25 -0.99 -0.07 -0.2 1.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 666.293 > <PUBCHEM_SHAPE_VOLUME> 218.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB111979 (Lysyllysine)
