[
  {
    "molid": "mol23948",
    "smiles": "Nc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1",
        "std_free_energy": -6.071160316467285,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(-c2[nH]c3cc(N)ccc3[nH+]2)cc1",
        "std_free_energy": -5.511899948120117,
        "relative_population": 0.5426652381075869
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2nc(-c3ccc([NH3+])cc3)[nH]c2c1",
        "std_free_energy": -4.37598991394043,
        "relative_population": 0.17426595185229968
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(-c2nc3ccc([NH3+])cc3[nH]2)cc1",
        "std_free_energy": -4.86109733581543,
        "relative_population": 0.28306881004011336
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(-c2nc3ccc([NH3+])cc3[nH]2)cc1",
        "std_free_energy": 1.599242925643921,
        "relative_population": 0.6433690844340394
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Nc1ccc2[nH+]c(-c3ccc([NH3+])cc3)[nH]c2c1",
        "std_free_energy": 2.681622266769409,
        "relative_population": 0.21796602940309626
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Nc1ccc(-c2[nH]c3cc([NH3+])ccc3[nH+]2)cc1",
        "std_free_energy": 3.133901357650757,
        "relative_population": 0.13866488616286438
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]c1ccc(-c2[nH]c3cc([NH3+])ccc3[nH+]2)cc1",
        "std_free_energy": 4.9272661209106445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.02,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.12,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]