[
  {
    "molid": "mol7829",
    "smiles": "c1cnc2c(c1)CCNC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cnc2c(c1)CCNC2",
        "std_free_energy": -3.4445013999938965,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cnc2c(c1)CC[NH2+]C2",
        "std_free_energy": -8.347867965698242,
        "relative_population": 0.9705458198565168
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1c[nH+]c2c(c1)CC[NH2+]C2",
        "std_free_energy": -0.20102332532405853,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.48,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]