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Showing structure for BMDB0063866 (Glutamylasparagine)
13655621 -OEChem-12232223563D 33 32 0 1 0 0 0 0 0999 V2000 0.2483 0.6501 2.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8517 -2.6726 1.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3048 -2.6015 -0.0675 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 -1.8757 -1.3582 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2117 1.7620 0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3735 0.2074 -1.9305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 0.1874 0.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 2.9681 0.7357 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7278 1.1418 -2.1069 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 1.5846 0.3042 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8611 1.1256 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -0.6187 0.3972 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3555 0.7586 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7852 -0.5169 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 -0.3418 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 -2.0462 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2612 0.9067 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 -0.6189 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 1.5558 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 1.7603 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 1.2605 1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9888 -0.2506 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 0.2770 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6447 -1.1074 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4645 -0.9441 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1492 -0.6118 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4286 -0.9884 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 3.5662 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 3.0428 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7610 0.4183 -2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0672 2.0593 -2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5565 -3.6008 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6281 -2.0362 -2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 16 1 0 0 0 0 2 32 1 0 0 0 0 3 16 2 0 0 0 0 4 18 1 0 0 0 0 4 33 1 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 17 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 13 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13655621 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 121 122 36 155 162 150 75 80 174 177 135 52 117 172 21 109 89 61 147 29 106 165 145 123 42 33 104 62 103 3 39 96 19 169 88 141 84 164 126 43 63 110 127 94 30 18 12 115 168 73 179 120 95 26 142 138 22 48 27 140 86 153 157 23 99 143 92 175 101 82 77 98 74 41 136 132 13 152 171 40 93 124 55 57 161 49 173 156 91 35 6 113 37 87 54 154 53 166 47 160 128 118 134 79 112 34 50 44 78 83 159 158 69 111 16 56 66 144 38 28 15 131 60 151 59 65 178 24 167 149 8 67 100 81 105 176 146 114 72 64 133 25 9 58 70 45 76 107 130 170 46 68 148 10 4 137 163 71 51 125 139 129 108 14 85 116 11 90 31 2 32 102 5 7 17 97 20 119 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.57 10 0.33 12 0.36 13 0.57 14 0.06 15 0.06 16 0.66 17 0.57 18 0.66 2 -0.65 23 0.37 28 0.36 29 0.36 3 -0.57 30 0.37 31 0.37 32 0.5 33 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.73 8 -0.99 9 -0.8 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 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 donor 3 2 3 16 anion 3 4 6 18 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 4 > <PUBCHEM_CONFORMER_ID> 00D05E4500000001 > <PUBCHEM_MMFF94_ENERGY> 24.992 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.016 > <PUBCHEM_SHAPE_FINGERPRINT> 10610426 29 14476380609426953457 10922523 26 18267303307910400089 12553582 1 18056785173065960778 14115302 16 18186803539678711650 14251745 187 18270949176925731437 14648413 74 18195518414336959936 15279308 100 18335134310547471920 15375358 24 18201710778410109832 18186145 218 18341327821124299445 19049666 15 18341334473801703411 20233049 118 18042669646661748032 20645476 183 17458341927131696363 20645477 70 17775006829597977324 21069387 34 16343984714795215717 21524375 3 18115009836984584715 22802520 49 18267585886947127817 23419403 2 16668005100964697763 23526113 38 18060126644125450040 23557571 272 17755018936270224529 23559900 14 18410855448366847202 238 59 17699545233101039893 25 1 18337670789758062543 2748010 2 18196653110299427256 3060560 45 18118656908247757645 6049 1 18193286401342259025 633830 44 18342446011950305677 81228 2 17826510265220253547 9709674 26 18269832184712410950 > <PUBCHEM_SHAPE_MULTIPOLES> 320.27 6.19 2.7 1.68 0.59 0.58 -0.28 -1.13 -3.25 0.49 0.65 -0.08 0.05 1.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 629.498 > <PUBCHEM_SHAPE_VOLUME> 189.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063866 (Glutamylasparagine)
