[
  {
    "molid": "mol17225",
    "smiles": "Cc1nc2ccccc2n1C1CC2CCC(C1)N2CC(=O)C1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2ccccc2n1[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2CC(=O)C1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1",
        "std_free_energy": -7.22681999206543,
        "relative_population": 0.7770531258622454
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c2ccccc2n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC(=O)C1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1",
        "std_free_energy": -5.978244781494141,
        "relative_population": 0.22294687413775463
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1[nH+]c2ccccc2n1[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2CC(=O)C1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1",
        "std_free_energy": -3.1024527549743652,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.37,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]