[
  {
    "molid": "mol17905",
    "smiles": "COCCN[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCCN[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2[nH]c3ccccc3[nH+]2)CC1",
        "std_free_energy": -7.094163417816162,
        "relative_population": 0.08881390880635043
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCCN[C@H]1CC[C@@H]([NH2+]c2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1",
        "std_free_energy": -7.790356636047363,
        "relative_population": 0.17816970352007214
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COCC[NH2+][C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1",
        "std_free_energy": -9.204788208007812,
        "relative_population": 0.7330163876735775
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COCC[NH2+][C@H]1CC[C@@H]([NH2+]c2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1",
        "std_free_energy": -2.0806751251220703,
        "relative_population": 0.27715027650429536
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COCC[NH2+][C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2[nH]c3ccccc3[nH+]2)CC1",
        "std_free_energy": -3.0391101837158203,
        "relative_population": 0.7227005303466
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]