[
  {
    "molid": "mol15222",
    "smiles": "CCCc1c(C)[nH]n(C2CCN(C)CC2)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCc1c(C)[nH]n(C2CCN(C)CC2)c1=O",
        "std_free_energy": -5.020509719848633,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCc1c(C)[nH]n(C2CC[NH+](C)CC2)c1=O",
        "std_free_energy": -6.754778861999512,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCc1c(C)[n-]n(C2CCN(C)CC2)c1=O",
        "std_free_energy": 1.2594616413116455,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.1999998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.1799998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]