[
  {
    "molid": "mol7824",
    "smiles": "C1CN[C@@H]2CCNC[C@H]2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1CN[C@@H]2CCNC[C@H]2C1",
        "std_free_energy": 1.7468327283859253,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1C[NH2+][C@@H]2CCNC[C@H]2C1",
        "std_free_energy": -7.988287925720215,
        "relative_population": 0.5466048555160398
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1CN[C@@H]2CC[NH2+]C[C@H]2C1",
        "std_free_energy": -7.801325798034668,
        "relative_population": 0.45339514448396034
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C1C[NH2+][C@@H]2CC[NH2+]C[C@H]2C1",
        "std_free_energy": -11.898567199707031,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.18,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]