[
  {
    "molid": "mol5072",
    "smiles": "Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1",
        "std_free_energy": -4.672699928283691,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2n1",
        "std_free_energy": -4.285480976104736,
        "relative_population": 0.653698325857524
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)c2c(C)cc3c(C)nccc3c2[nH+]1",
        "std_free_energy": -3.6501452922821045,
        "relative_population": 0.346301674142476
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2[nH+]1",
        "std_free_energy": 7.19848108291626,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.85,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.75,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]