[
  {
    "molid": "mol29461",
    "smiles": "N#Cc1ccnc(C(=O)N2CCCC2C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccnc(C(=O)N2CCC[C@H]2C(=O)O)c1",
        "std_free_energy": -4.1882805824279785,
        "relative_population": 0.9994849979173214
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH+]#Cc1ccnc(C(=O)N2CCC[C@H]2C(=O)O)c1",
        "std_free_energy": 12.153855323791504,
        "relative_population": 0.13567654775605817
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccnc(C(=[OH+])N2CCC[C@H]2C(=O)O)c1",
        "std_free_energy": 12.893957138061523,
        "relative_population": 0.06472657851943275
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1ccnc(C(=O)N2CCC[C@H]2C(O)=[OH+])c1",
        "std_free_energy": 12.709736824035645,
        "relative_population": 0.07781951439727854
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "N#Cc1cc[nH+]c(C(=O)N2CCC[C@H]2C(=O)O)c1",
        "std_free_energy": 10.51131820678711,
        "relative_population": 0.7012124055033429
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -1.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]