[
  {
    "molid": "mol489",
    "smiles": "COc1ccnc(NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccnc(NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1",
        "std_free_energy": -4.5538530349731445,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc[nH+]c(NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1",
        "std_free_energy": -5.98101806640625,
        "relative_population": 0.6913781221994243
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccnc([NH2+]C2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1",
        "std_free_energy": -5.174448013305664,
        "relative_population": 0.30862187780057565
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]