[
  {
    "molid": "mol12009",
    "smiles": "CC(=O)N(c1c(C)cccc1C)N1CCNCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N(c1c(C)cccc1C)N1CCNCC1",
        "std_free_energy": -4.271748065948486,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)N(c1c(C)cccc1C)N1CC[NH2+]CC1",
        "std_free_energy": -7.774090766906738,
        "relative_population": 0.9579772983799828
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(=O)N(c1c(C)cccc1C)[NH+]1CC[NH2+]CC1",
        "std_free_energy": 0.4652266502380371,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]