[
  {
    "molid": "mol19488",
    "smiles": "COc1cccc(NC2Oc3ccccc3C=C2[N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(N[C@H]2Oc3ccccc3C=C2[N+](=O)[O-])c1",
        "std_free_energy": -7.35770320892334,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc([NH2+][C@H]2Oc3ccccc3C=C2[N+](=O)[O-])c1",
        "std_free_energy": 6.799177169799805,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]