[
  {
    "molid": "mol6552",
    "smiles": "c1ccc(CNCc2ccccn2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CNCc2ccccn2)nc1",
        "std_free_energy": -4.5636372566223145,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(C[NH2+]Cc2ccccn2)nc1",
        "std_free_energy": -8.252811431884766,
        "relative_population": 0.9416248104846797
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(CNCc2cccc[nH+]2)nc1",
        "std_free_energy": -5.472095489501953,
        "relative_population": 0.05837518951532024
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(CNCc2cccc[nH+]2)[nH+]c1",
        "std_free_energy": 0.30415070056915283,
        "relative_population": 0.4657850502381063
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "c1ccc(C[NH2+]Cc2cccc[nH+]2)nc1",
        "std_free_energy": 0.16707667708396912,
        "relative_population": 0.5342149497618938
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "c1ccc(C[NH2+]Cc2cccc[nH+]2)[nH+]c1",
        "std_free_energy": 5.6951751708984375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.12,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]