[
  {
    "molid": "mol28006",
    "smiles": "CN(C)C(=N)CCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)C(=N)CCN",
        "std_free_energy": 0.931647777557373,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)C(=[NH2+])CCN",
        "std_free_energy": -8.790705680847168,
        "relative_population": 0.7850504830330945
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)C(=N)CC[NH3+]",
        "std_free_energy": -7.495360851287842,
        "relative_population": 0.21494951696690542
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN(C)C(=[NH2+])CC[NH3+]",
        "std_free_energy": -12.452075004577637,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.48000001907349,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.48,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]