[
  {
    "molid": "mol2937",
    "smiles": "Cc1ncccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C",
        "std_free_energy": -6.326022148132324,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ncccc1Oc1nc[nH+]c(OC2CCN(C(=O)OC(C)C)CC2)c1C",
        "std_free_energy": -0.1657700538635254,
        "relative_population": 0.182876599608502
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ncccc1Oc1[nH+]cnc(OC2CCN(C(=O)OC(C)C)CC2)c1C",
        "std_free_energy": -0.3405804932117462,
        "relative_population": 0.21780976531593124
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]cccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C",
        "std_free_energy": -1.3527435064315796,
        "relative_population": 0.5993136350755667
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]