[
  {
    "molid": "mol4963",
    "smiles": "CCCNc1ncnc2[nH]ncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCNc1ncnc2[nH]ncc12",
        "std_free_energy": -7.500777244567871,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCNc1ncnc2[nH][nH+]cc12",
        "std_free_energy": -0.9994183778762817,
        "relative_population": 0.1470087963911993
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC[NH2+]c1ncnc2[nH]ncc12",
        "std_free_energy": -1.450793743133545,
        "relative_population": 0.23087300319897383
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCNc1[nH+]cnc2[nH]ncc12",
        "std_free_energy": -1.7840347290039062,
        "relative_population": 0.32217947805018454
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCNc1nc[nH+]c2[nH]ncc12",
        "std_free_energy": -1.7125041484832764,
        "relative_population": 0.2999387223596425
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]