[
  {
    "molid": "mol21153",
    "smiles": "COc1cc2c(cc1OC)-c1c(-c3cccnc3)nc(C)n1CC2",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2c(cc1OC)-c1c(-c3cccnc3)[nH+]c(C)n1CC2",
        "std_free_energy": -4.380042552947998,
        "relative_population": 0.7346184244787696
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2c(cc1OC)-c1c(-c3ccc[nH+]c3)nc(C)n1CC2",
        "std_free_energy": -3.3618600368499756,
        "relative_population": 0.26538157552123043
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc2c(cc1OC)-c1c(-c3ccc[nH+]c3)[nH+]c(C)n1CC2",
        "std_free_energy": 5.6498260498046875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]