[
  {
    "molid": "mol30124",
    "smiles": "Nc1ccc(-c2nc3cc4nc(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(-c2nc3cc4nc(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1",
        "std_free_energy": -6.279497146606445,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(-c2nc3cc4[nH+]c(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1",
        "std_free_energy": -3.448993444442749,
        "relative_population": 0.6166981422371741
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(-c2nc3cc4nc(-c5ccc([NH3+])cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1",
        "std_free_energy": -2.9734365940093994,
        "relative_population": 0.3833018577628258
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(-c2nc3cc4nc(-c5ccc([NH3+])cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1",
        "std_free_energy": 3.289616823196411,
        "relative_population": 0.4521973202455495
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Nc1ccc(-c2[nH+]c3cc4nc(-c5ccc([NH3+])cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1",
        "std_free_energy": 3.889899969100952,
        "relative_population": 0.24810089246341854
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Nc1ccc(-c2nc3cc4[nH+]c(-c5ccc([NH3+])cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1",
        "std_free_energy": 3.892047882080078,
        "relative_population": 0.24756856523730167
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "Nc1ccc(-c2[nH+]c3cc4[nH+]c(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1",
        "std_free_energy": 5.449933052062988,
        "relative_population": 0.052133222053730416
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.61,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]