[
  {
    "molid": "mol7956",
    "smiles": "CN(C)c1nc2c(s1)CCCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1nc2c(s1)CCCC2",
        "std_free_energy": -4.467271327972412,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1nc2c(s1)CCCC2",
        "std_free_energy": -3.731593608856201,
        "relative_population": 0.6226223624646819
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]c2c(s1)CCCC2",
        "std_free_energy": -3.2308998107910156,
        "relative_population": 0.377377637535318
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.1599998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]