[
  {
    "molid": "mol29451",
    "smiles": "Cc1ccnc(C(=O)N2CCCC2C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc[nH+]c(C(=O)N2CCC[C@H]2C(=O)[O-])c1",
        "std_free_energy": -4.647035121917725,
        "relative_population": 0.6421459909589174
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccnc(C(=O)N2CCC[C@H]2C(=O)O)c1",
        "std_free_energy": -4.062344551086426,
        "relative_population": 0.35785400904108255
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccnc(C(=O)N2CCC[C@H]2C(O)=[OH+])c1",
        "std_free_energy": 6.898187637329102,
        "relative_population": 0.08188658456697323
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccnc(C(=[OH+])N2CCC[C@H]2C(=O)O)c1",
        "std_free_energy": 5.663518905639648,
        "relative_population": 0.2814638180200676
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc[nH+]c(C(=O)N2CCC[C@H]2C(=O)O)c1",
        "std_free_energy": 4.84730339050293,
        "relative_population": 0.6366495974129592
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]