[
  {
    "molid": "mol7030",
    "smiles": "CCN(CC)c1c(N)ncnc1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCN(CC)c1c(N)ncnc1O",
        "std_free_energy": -7.24539852142334,
        "relative_population": 0.9739032420174684
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)c1c([NH3+])ncnc1O",
        "std_free_energy": -0.47330695390701294,
        "relative_population": 0.3816623921236015
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)c1c(N)ncnc1O",
        "std_free_energy": 0.3931206464767456,
        "relative_population": 0.16047029173253208
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCN(CC)c1c(O)nc[nH+]c1N",
        "std_free_energy": -0.2858177721500397,
        "relative_population": 0.31641265939538205
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CCN(CC)c1c(N)nc[nH+]c1O",
        "std_free_energy": 0.5200485587120056,
        "relative_population": 0.14134177802592968
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)c1c(N)ncnc1[O-]",
        "std_free_energy": 2.230700969696045,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]