[
  {
    "molid": "mol26681",
    "smiles": "Cc1cc2cc3cc(C)c(N)cc3nc2cc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc2cc3cc(C)c(N)cc3nc2cc1N",
        "std_free_energy": -5.110071182250977,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc2cc3cc(C)c([NH3+])cc3nc2cc1N",
        "std_free_energy": -12.009653091430664,
        "relative_population": 0.09457973724940114
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc2cc3cc(C)c(N)cc3[nH+]c2cc1N",
        "std_free_energy": -14.268609046936035,
        "relative_population": 0.9054202627505988
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1cc2cc3cc(C)c([NH3+])cc3nc2cc1[NH3+]",
        "std_free_energy": -0.5254865884780884,
        "relative_population": 0.9960527943152776
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -3.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]