[
  {
    "molid": "mol7049",
    "smiles": "Cc1nc(N)nc(C)c1-c1ccc(N(C)C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)nc(C)c1-c1ccc(N(C)C)cc1",
        "std_free_energy": -6.789389610290527,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N)nc(C)c1-c1ccc([NH+](C)C)cc1",
        "std_free_energy": -3.0362601280212402,
        "relative_population": 0.32550242989452854
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])nc(C)c1-c1ccc(N(C)C)cc1",
        "std_free_energy": -3.135814666748047,
        "relative_population": 0.35957560659324306
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]c(C)c1-c1ccc(N(C)C)cc1",
        "std_free_energy": -3.0032150745391846,
        "relative_population": 0.31492196351222834
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1nc([NH3+])nc(C)c1-c1ccc([NH+](C)C)cc1",
        "std_free_energy": 3.783907175064087,
        "relative_population": 0.46226582161265956
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "Cc1nc(N)[nH+]c(C)c1-c1ccc([NH+](C)C)cc1",
        "std_free_energy": 3.649251699447632,
        "relative_population": 0.5288979873381052
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.86,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]