[
  {
    "molid": "mol7408",
    "smiles": "Cc1nccc(N(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nccc(N(C)C)n1",
        "std_free_energy": -5.1735687255859375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N(C)C)cc[nH+]1",
        "std_free_energy": -4.95838737487793,
        "relative_population": 0.36122235410269976
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nccc(N(C)C)[nH+]1",
        "std_free_energy": -4.881499767303467,
        "relative_population": 0.33448970455618715
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nccc([NH+](C)C)n1",
        "std_free_energy": -4.786868095397949,
        "relative_population": 0.304287941341113
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]