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Showing structure for BMDB0063850 (Glutaminylcysteine)
54471413 -OEChem-12232223343D 31 30 0 1 0 0 0 0 0999 V2000 -4.2150 -1.1690 0.8802 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 -1.2490 -1.5989 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0787 1.9165 1.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5765 2.2703 -0.4929 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 0.2045 -0.2412 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1317 -0.2995 0.1983 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 -2.9624 0.5625 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0221 2.3335 -0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 -1.5008 0.6192 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3537 -1.0355 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 -1.0079 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 0.2453 -0.5459 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5032 0.4888 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3848 -0.7648 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9178 0.9590 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 1.5709 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6706 -1.1722 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 -1.4244 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 -1.4590 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 0.4798 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 0.9262 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 0.8962 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 -0.1691 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 -1.7001 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1508 -0.3672 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 -3.2795 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5482 -3.3576 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1091 -2.0247 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 2.9389 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 2.7885 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3932 2.7774 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 28 1 0 0 0 0 2 11 2 0 0 0 0 3 16 1 0 0 0 0 3 31 1 0 0 0 0 4 16 2 0 0 0 0 5 15 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54471413 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 69 31 3 206 160 189 196 134 172 168 209 213 83 65 188 167 129 210 221 200 222 197 100 127 32 150 28 195 105 180 183 193 95 153 204 194 36 92 46 205 173 192 21 170 71 149 81 177 20 50 91 184 176 124 130 169 60 43 181 223 79 191 103 109 120 178 144 154 203 18 99 88 162 4 201 187 74 107 217 68 220 208 152 125 29 215 171 53 22 131 116 45 212 198 207 27 2 33 141 62 118 13 38 156 59 17 132 218 73 123 67 163 63 93 151 16 146 6 135 143 126 48 182 219 137 190 41 161 186 121 82 145 11 211 174 12 133 179 42 122 56 114 101 57 72 110 155 216 23 117 97 159 185 102 75 166 61 96 54 87 138 104 157 128 148 76 44 165 108 86 158 136 142 37 106 52 51 5 98 47 14 85 139 147 140 89 19 78 90 7 175 199 15 94 64 112 70 55 39 24 111 66 77 113 119 8 35 34 58 202 164 84 40 214 115 10 25 30 26 49 80 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.41 11 0.57 12 0.36 13 0.06 14 0.23 15 0.57 16 0.66 2 -0.57 23 0.37 26 0.36 27 0.36 28 0.18 29 0.37 3 -0.65 30 0.37 31 0.5 4 -0.57 5 -0.57 6 -0.73 7 -0.99 8 -0.8 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 donor 3 3 4 16 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 6 > <PUBCHEM_CONFORMER_ID> 033F2AF500000001 > <PUBCHEM_MMFF94_ENERGY> 22.4067 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.731 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18411415085888347972 10922049 32 18411705413077362382 12173636 292 18265047119183717214 12346645 44 18407754841833566162 12916748 109 18337957891373968072 13081056 2 18340490057846653644 13897977 13 18411138035064990621 14123255 52 18409724088939509680 14251751 93 18201998837223564782 14787075 74 18118119410260236075 15775835 57 18412261701325329092 17834072 14 11602813605758259922 17834072 32 18268710519902200773 18186145 218 16271918329091224970 201361 129 18336825278111806794 20281475 54 9583523139828152026 20449540 30 18341611495388230801 20645477 56 17845087553579916896 21524375 3 18411697712316785286 21652331 79 18339642351187130064 22485316 2 9655580708022267238 23559900 14 18122051010306327851 474 4 18334294236546038712 5486654 2 18263086677040447947 6333272 397 18261673778628011322 633830 44 18411698755766991878 9882013 296 17603304877242701547 > <PUBCHEM_SHAPE_MULTIPOLES> 294.7 8.67 2.57 0.98 4.2 0.21 -0.1 3.67 0.42 -0.23 0.36 -0.55 -0.16 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 560.152 > <PUBCHEM_SHAPE_VOLUME> 182.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063850 (Glutaminylcysteine)
