[
  {
    "molid": "mol17224",
    "smiles": "Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1",
        "std_free_energy": -2.9422378540039062,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[NH+]2CCC1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1",
        "std_free_energy": -8.432229995727539,
        "relative_population": 0.8453316380398815
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1",
        "std_free_energy": -6.733784198760986,
        "relative_population": 0.1546683619601185
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]