[
  {
    "molid": "mol17901",
    "smiles": "CCN[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1",
        "std_free_energy": -1.9228081703186035,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN[C@H]1CC[C@@H](Nc2cc[n-]c(=O)c2-c2nc3ccccc3[nH]2)CC1",
        "std_free_energy": 7.40437650680542,
        "relative_population": 0.5778281947912492
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCN[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[n-]2)CC1",
        "std_free_energy": 7.718240737915039,
        "relative_population": 0.42217180520875075
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]