[
  {
    "molid": "mol7138",
    "smiles": "Cc1nc(O)nc(O)c1N(CCCl)CCCl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(O)nc(O)c1N(CCCl)CCCl",
        "std_free_energy": -7.451664924621582,
        "relative_population": 0.9872916204650858
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(O)[nH+]c(O)c1N(CCCl)CCCl",
        "std_free_energy": 4.104958534240723,
        "relative_population": 0.31787985128725715
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c(O)nc(O)c1N(CCCl)CCCl",
        "std_free_energy": 4.495372295379639,
        "relative_population": 0.21513370619339758
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc(O)nc(O)c1[NH+](CCCl)CCCl",
        "std_free_energy": 3.7204089164733887,
        "relative_population": 0.4669504284066508
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1[nH+]c(O)[nH+]c(O)c1N(CCCl)CCCl",
        "std_free_energy": 20.12812042236328,
        "relative_population": 0.0727742109047835
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1[nH+]c(O)nc(O)c1[NH+](CCCl)CCCl",
        "std_free_energy": 18.660545349121094,
        "relative_population": 0.3157455664720044
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1nc(O)[nH+]c(O)c1[NH+](CCCl)CCCl",
        "std_free_energy": 17.99959945678711,
        "relative_population": 0.6114802226232121
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]