[
  {
    "molid": "mol131",
    "smiles": "CN1CCN2c3ncccc3Cc3ccccc3C2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1",
        "std_free_energy": -4.963785171508789,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CC[NH+]2c3ncccc3Cc3ccccc3[C@@H]2C1",
        "std_free_energy": -5.3046345710754395,
        "relative_population": 0.1124536795297958
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CCN2c3[nH+]cccc3Cc3ccccc3[C@@H]2C1",
        "std_free_energy": -4.813677787780762,
        "relative_population": 0.06882620892319015
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+]1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1",
        "std_free_energy": -7.289835453033447,
        "relative_population": 0.8187201115470141
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CCN2c3[nH+]cccc3Cc3ccccc3[C@@H]2C1",
        "std_free_energy": -2.267972707748413,
        "relative_population": 0.7522952534458744
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+]1CC[NH+]2c3ncccc3Cc3ccccc3[C@@H]2C1",
        "std_free_energy": -1.134403109550476,
        "relative_population": 0.24215046108044752
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.21,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.59,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]