[
  {
    "molid": "mol6549",
    "smiles": "c1ccc(CCNCCc2ccccn2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CCNCCc2ccccn2)nc1",
        "std_free_energy": -0.6097416877746582,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(CCNCCc2cccc[nH+]2)nc1",
        "std_free_energy": -6.387523174285889,
        "relative_population": 0.08219611835069439
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(CC[NH2+]CCc2ccccn2)nc1",
        "std_free_energy": -8.800398826599121,
        "relative_population": 0.9178038816493056
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(CCNCCc2cccc[nH+]2)[nH+]c1",
        "std_free_energy": -0.8080928325653076,
        "relative_population": 0.08319112621507493
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "c1ccc(CC[NH2+]CCc2cccc[nH+]2)nc1",
        "std_free_energy": -3.2078511714935303,
        "relative_population": 0.916808873784925
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "c1ccc(CC[NH2+]CCc2cccc[nH+]2)[nH+]c1",
        "std_free_energy": 1.5180387496948242,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.08,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]