[
  {
    "molid": "mol5070",
    "smiles": "Cc1ccc2ccc3c(C)nccc3c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc2ccc3c(C)nccc3c2n1",
        "std_free_energy": -5.324680328369141,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2ccc3c(C)[nH+]ccc3c2n1",
        "std_free_energy": -3.7393949031829834,
        "relative_population": 0.690731872019988
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc2ccc3c(C)nccc3c2[nH+]1",
        "std_free_energy": -2.935851812362671,
        "relative_population": 0.30926812798001196
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc2ccc3c(C)[nH+]ccc3c2[nH+]1",
        "std_free_energy": 8.708769798278809,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.36,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.15,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.85,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]