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Showing structure for BMDB0063826 (Aspartyl-Gamma-glutamate)
131750735 -OEChem-09042101373D 33 32 0 1 0 0 0 0 0999 V2000 -0.5084 2.5589 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 1.9364 1.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9518 1.0324 0.9808 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8045 -0.8107 -0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 -2.7966 1.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 -2.1397 -1.1189 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8885 1.0217 -0.5029 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 -2.0412 0.2882 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4473 0.9337 -0.1748 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 -0.1753 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 1.3004 -1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3865 -0.5808 0.1666 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1770 0.2275 -0.3381 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3349 1.6807 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 -1.1021 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0971 1.1584 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8344 -0.1593 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 -2.0444 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 -0.7888 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 -0.3898 -1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 1.5112 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 1.9456 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -0.1679 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0204 0.0576 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1365 -1.6391 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 -0.9136 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9103 0.3311 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 -2.3108 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -2.3752 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 1.7729 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2094 0.3509 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8901 1.2935 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 -3.4089 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 2 0 0 0 0 3 17 1 0 0 0 0 3 32 1 0 0 0 0 4 17 2 0 0 0 0 5 18 1 0 0 0 0 5 33 1 0 0 0 0 6 18 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750735 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 185 148 79 14 140 86 179 95 129 164 84 31 33 49 119 80 75 37 110 85 165 38 61 97 186 114 99 154 23 112 155 19 106 88 67 98 74 52 10 22 54 50 28 21 174 32 137 162 138 4 108 116 13 134 87 62 27 90 26 187 92 42 55 111 194 115 30 157 151 77 113 96 158 127 149 18 145 5 193 173 100 91 147 40 11 117 70 192 53 58 34 65 177 180 168 169 46 17 122 73 103 78 109 188 69 16 170 20 39 36 132 71 101 130 153 167 68 131 56 89 41 190 104 191 29 105 57 76 189 93 24 181 3 102 171 182 94 118 161 142 120 15 82 144 136 48 135 63 35 178 184 143 9 139 124 43 123 72 59 195 12 125 81 60 6 51 183 64 176 45 141 160 128 121 172 146 163 126 8 2 166 159 66 175 152 107 25 47 156 150 83 133 44 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.57 11 0.06 12 0.33 13 0.33 14 0.57 15 0.06 16 0.57 17 0.66 18 0.66 2 -0.57 27 0.37 28 0.36 29 0.36 3 -0.65 30 0.36 31 0.36 32 0.5 33 0.5 4 -0.57 5 -0.65 6 -0.57 7 -0.49 8 -0.99 9 -0.99 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 3 3 4 17 anion 3 5 6 18 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 3 > <PUBCHEM_CONFORMER_ID> 07DA5B4F00000001 > <PUBCHEM_MMFF94_ENERGY> 23.0676 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.093 > <PUBCHEM_SHAPE_FINGERPRINT> 10618630 7 18334296431205638413 11067466 332 18334582347574126822 12382932 28 18411984680224299711 12553582 1 18341040869985210772 12596599 1 17916324851323981894 12596602 18 17560810982434170547 12633257 1 18336540534396101746 12892183 10 18343026631467533689 13533116 47 18342737417075682987 14178342 30 18196361739860446003 14251745 187 18335139838439570138 14350558 41 18187087251853530900 15375462 189 18343294860290096252 15635459 17 18410295787293316487 1813 80 17168155533153761965 19107657 46 18409167744192213046 20645477 70 18269536287203859588 22721475 48 18335140873268082294 23557571 272 16298656214047711404 2871803 45 18334857199563586758 53428517 54 18409728456557233439 83771 10 18407758140199696541 > <PUBCHEM_SHAPE_MULTIPOLES> 320.27 7.66 2.74 1.05 3.41 0.77 -0.14 1.01 1.16 -1.26 0.43 0.18 -0.08 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 626.288 > <PUBCHEM_SHAPE_VOLUME> 190.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063826 (Aspartyl-Gamma-glutamate)
