[
  {
    "molid": "mol17331",
    "smiles": "CO[C@H]1/C=C\\C=C(\\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCCN(C)C)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O",
    "microspecies": [
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CO[C@H]1/C=C\\C=C(\\C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH2+]CCN(C)C)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O",
        "std_free_energy": -8.225849151611328,
        "relative_population": 0.18223852216994754
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CO[C@H]1/C=C\\C=C(\\C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC[NH+](C)C)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O",
        "std_free_energy": -9.680781364440918,
        "relative_population": 0.780745008744109
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "CO[C@H]1/C=C\\C=C(\\C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH2+]CC[NH+](C)C)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O",
        "std_free_energy": -4.098714351654053,
        "relative_population": 0.8721973831658171
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "CO[C@H]1/C=C\\C=C(\\C)C(=O)NC2=CC(=O)C([NH2+]CCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH2+]CC[NH+](C)C)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O",
        "std_free_energy": -1.8342102766036987,
        "relative_population": 0.09060520666310042
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]