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Showing structure for BMDB0063993 (Lysyltryptophan)
4369395 -OEChem-12282218453D 48 49 0 1 0 0 0 0 0999 V2000 -0.8350 0.1880 -1.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 -2.4185 1.2463 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9012 -4.1399 0.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3995 -0.5729 0.2325 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9795 -0.3840 -1.5382 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 2.7250 -0.5516 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4162 0.6821 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0063 -1.9182 -0.1199 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6369 2.0234 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 1.7018 -0.0513 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4213 -2.2270 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 0.9767 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 -1.2834 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -0.0591 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7847 0.3772 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0683 1.3652 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 0.4850 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 -1.4555 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0477 0.3032 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 -2.9385 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5465 0.6405 1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 1.6986 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 1.8556 1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1385 2.3747 0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 -2.0200 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7668 2.1146 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8916 3.0016 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 1.6454 1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -2.1990 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6901 -3.2542 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4099 -0.0019 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4985 0.8731 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 -0.3432 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2978 2.3321 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 1.4937 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1148 -2.2429 -2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 -0.2493 -2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9559 0.1815 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8237 -0.6631 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4998 3.6286 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6925 2.5199 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8065 0.2506 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2298 2.1036 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 2.3996 2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 3.3204 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0600 -0.0088 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6458 1.5672 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -3.1108 1.5901 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 33 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 37 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 11 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 10 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 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 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 21 2 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 18 36 1 0 0 0 0 19 38 1 0 0 0 0 19 39 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> 4369395 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 119 38 129 134 164 16 207 143 195 87 203 61 142 160 106 98 86 75 23 139 78 170 56 208 19 21 11 39 180 172 147 77 150 102 85 175 14 108 110 54 32 138 197 166 37 133 140 91 212 46 151 137 31 184 33 10 60 114 127 63 3 136 29 13 169 107 9 125 17 158 130 201 193 179 93 190 5 148 141 159 206 109 116 97 152 132 135 50 27 149 58 55 8 209 28 18 168 161 167 117 59 92 186 187 144 99 211 30 82 76 26 36 123 176 181 4 20 200 162 215 112 165 155 71 182 65 25 12 51 74 52 79 196 94 22 73 183 44 62 174 126 205 113 163 66 177 53 67 68 173 83 96 146 157 103 89 194 171 57 189 2 185 115 80 7 84 214 122 43 105 111 6 70 128 88 204 124 49 104 45 118 213 199 156 41 210 101 188 24 178 121 192 100 95 64 81 72 145 15 191 153 35 198 34 69 154 40 120 131 47 42 48 202 90 > <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 33 0.37 36 0.15 37 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 14 17 18 rings 6 14 17 21 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 0042ABF300000001 > <PUBCHEM_MMFF94_ENERGY> 26.2384 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.123 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18334585616281603012 10316853 100 18336269024365438209 11954058 11 16082199685367702648 12403259 226 17829889832697887918 12596602 18 17775569720176269657 12730499 353 18272374169891551482 12969540 114 18334283263242000199 13726171 33 18049446143373403432 146900 427 18341898429452802881 14787075 74 18343295977356340893 20642791 13 18052806237499913591 22079108 93 18411978070565030405 22956985 138 17172353300913628555 23557571 272 18194125333684426438 23559900 14 17685763637058442281 238 59 18195809570269786082 350125 39 18261954038277112026 4340502 62 18410853261395277449 469060 322 17386274498214967855 484989 97 18337968817270330243 5486654 2 18409453587683459245 633830 44 18129373817982190781 6442390 28 18410012121972767107 7808743 9 18262520424415405780 81228 2 18115025345790023050 8988823 20 13623536765836868741 > <PUBCHEM_SHAPE_MULTIPOLES> 456.38 11.3 3.59 1.31 18.67 2.74 -0.01 -6.86 0.29 -0.28 0.76 -1.18 -0.12 1.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 946.76 > <PUBCHEM_SHAPE_VOLUME> 260.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063993 (Lysyltryptophan)
