[
  {
    "molid": "mol5066",
    "smiles": "c1ccc2c(c1)cnc1cccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2c(c1)cnc1cccnc12",
        "std_free_energy": -7.5296173095703125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2c(c1)c[nH+]c1cccnc12",
        "std_free_energy": -1.132704734802246,
        "relative_population": 0.524810573704215
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc2c(c1)cnc1ccc[nH+]c12",
        "std_free_energy": -1.0333808660507202,
        "relative_population": 0.4751894262957849
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc2c(c1)c[nH+]c1ccc[nH+]c12",
        "std_free_energy": 12.366460800170898,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.75,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]