[
  {
    "molid": "mol21152",
    "smiles": "COc1cc2c(cc1OC)-c1c(-c3cccnc3)ncn1CC2",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2c(cc1OC)-c1c(-c3cccnc3)[nH+]cn1CC2",
        "std_free_energy": -3.063964366912842,
        "relative_population": 0.5883617490639456
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2c(cc1OC)-c1c(-c3ccc[nH+]c3)ncn1CC2",
        "std_free_energy": -2.7067673206329346,
        "relative_population": 0.41163825093605444
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc2c(cc1OC)-c1c(-c3ccc[nH+]c3)[nH+]cn1CC2",
        "std_free_energy": 7.505440711975098,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]