[
  {
    "molid": "mol5071",
    "smiles": "Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12",
        "std_free_energy": -4.252833366394043,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)[nH+]ccc12",
        "std_free_energy": -4.613646507263184,
        "relative_population": 0.5945383901807395
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(c(C)c1C)c(C)c(C)c1c(C)nccc12",
        "std_free_energy": -4.230887413024902,
        "relative_population": 0.4054616098192604
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]