[
  {
    "molid": "mol2874",
    "smiles": "COc1cccc2[nH]cc(-c3ccnc(N)n3)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc2[nH]cc(-c3ccnc(N)n3)c12",
        "std_free_energy": -7.860856533050537,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc2[nH]cc(-c3ccnc(N)[nH+]3)c12",
        "std_free_energy": -1.3990652561187744,
        "relative_population": 0.2523049693878146
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc2[nH]cc(-c3cc[nH+]c(N)n3)c12",
        "std_free_energy": -1.8161978721618652,
        "relative_population": 0.3828989697544758
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc2[nH]cc(-c3ccnc([NH3+])n3)c12",
        "std_free_energy": -1.7677651643753052,
        "relative_population": 0.36479606085770966
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.522,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]