[
  {
    "molid": "mol5754",
    "smiles": "CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1",
        "std_free_energy": -6.433229923248291,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN(C)c1ccc2[nH+]c3ccc(=[N+](C)C)cc-3sc2c1",
        "std_free_energy": 0.9557351469993591,
        "relative_population": 0.2274227468764124
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[N+](C)=c1ccc2nc3ccc([NH+](C)C)cc3sc-2c1",
        "std_free_energy": -0.2671862542629242,
        "relative_population": 0.7725772531235877
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[N+](C)=c1ccc2[nH+]c3ccc([NH+](C)C)cc3sc-2c1",
        "std_free_energy": 10.202407836914062,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.0,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]