[
  {
    "molid": "mol7416",
    "smiles": "CNc1ncc(-c2ccc(N(C)C)cc2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncc(-c2ccc(N(C)C)cc2)cn1",
        "std_free_energy": -7.3563923835754395,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ncc(-c2ccc([NH+](C)C)cc2)cn1",
        "std_free_energy": -2.969583511352539,
        "relative_population": 0.43638321356152016
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ncc(-c2ccc(N(C)C)cc2)c[nH+]1",
        "std_free_energy": -2.0384361743927,
        "relative_population": 0.17197918474114057
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1ncc(-c2ccc(N(C)C)cc2)cn1",
        "std_free_energy": -2.8613996505737305,
        "relative_population": 0.3916376016973393
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+]c1ncc(-c2ccc([NH+](C)C)cc2)cn1",
        "std_free_energy": 3.2270283699035645,
        "relative_population": 0.5724640875941079
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CNc1ncc(-c2ccc([NH+](C)C)cc2)c[nH+]1",
        "std_free_energy": 3.547635793685913,
        "relative_population": 0.4154418200670539
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.82,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]