[
  {
    "molid": "mol6388",
    "smiles": "c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1",
        "std_free_energy": -6.8324151039123535,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(C[NH+](Cc2ccccn2)Cc2ccccn2)nc1",
        "std_free_energy": -7.291440486907959,
        "relative_population": 0.9596842192036742
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(CN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1",
        "std_free_energy": 2.8481900691986084,
        "relative_population": 0.12493394155189859
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "c1ccc(C[NH+](Cc2ccccn2)Cc2cccc[nH+]2)nc1",
        "std_free_energy": 0.901675820350647,
        "relative_population": 0.8750660584481014
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "c1ccc(C[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1",
        "std_free_energy": 4.6829986572265625,
        "relative_population": 0.20845066906897386
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "c1ccc(CN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)[nH+]c1",
        "std_free_energy": 3.3487088680267334,
        "relative_population": 0.7915493309310261
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.55,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.35,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]