[
  {
    "molid": "mol15524",
    "smiles": "COc1ccc(-c2nc3ncncc3[nH]2)c(OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2nc3ncncc3[nH]2)c(OC)c1",
        "std_free_energy": -7.038182735443115,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2[nH]c3cncnc3[nH+]2)c(OC)c1",
        "std_free_energy": 2.2007603645324707,
        "relative_population": 0.21772574783982912
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-c2nc3[nH+]cncc3[nH]2)c(OC)c1",
        "std_free_energy": 1.6379672288894653,
        "relative_population": 0.3822326172697626
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(-c2nc3nc[nH+]cc3[nH]2)c(OC)c1",
        "std_free_energy": 1.5924279689788818,
        "relative_population": 0.40004163489040834
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(-c2nc3ncncc3[n-]2)c(OC)c1",
        "std_free_energy": 1.3359150886535645,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.9200001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.0899999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.08999991416931,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]