[
  {
    "molid": "mol6819",
    "smiles": "CC(C)(C)C1=NNCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)C1=NNCC1",
        "std_free_energy": -4.8024749755859375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)C1=[NH+]NCC1",
        "std_free_energy": -1.576735496520996,
        "relative_population": 0.3153140066989359
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)C1=N[NH2+]CC1",
        "std_free_energy": -2.3521268367767334,
        "relative_population": 0.6846859933010642
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]