[
  {
    "molid": "mol31661",
    "smiles": "Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1",
        "std_free_energy": -5.382969856262207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc2c(s1)=[NH+]c1ccccc1NC=2N1CCN(C)CC1",
        "std_free_energy": -4.544348239898682,
        "relative_population": 0.07302825526031496
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc2c(s1)=Nc1ccccc1NC=2N1CC[NH+](C)CC1",
        "std_free_energy": -7.085424900054932,
        "relative_population": 0.926971744739685
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc2c(s1)=[NH+]c1ccccc1NC=2N1CC[NH+](C)CC1",
        "std_free_energy": -0.15844324231147766,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.44,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]