[
  {
    "molid": "mol4182",
    "smiles": "COc1nccc(N(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nccc(N(C)C)n1",
        "std_free_energy": -6.166380882263184,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nccc([NH+](C)C)n1",
        "std_free_energy": -1.9367265701293945,
        "relative_population": 0.4160747447996953
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1nccc(N(C)C)[nH+]1",
        "std_free_energy": -1.6002705097198486,
        "relative_population": 0.29720105383376705
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1nc(N(C)C)cc[nH+]1",
        "std_free_energy": -1.5643824338912964,
        "relative_population": 0.28672420136653753
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]