[
  {
    "molid": "mol7115",
    "smiles": "CNc1nc(C)c(-c2ccc(N)cc2)c(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(C)c(-c2ccc(N)cc2)c(C)n1",
        "std_free_energy": -6.609052658081055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(C)c(-c2ccc(N)cc2)c(C)[nH+]1",
        "std_free_energy": -2.5839481353759766,
        "relative_population": 0.39755270407649596
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(C)c(-c2ccc(N)cc2)c(C)n1",
        "std_free_energy": -2.5619685649871826,
        "relative_population": 0.38890999587988656
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(C)c(-c2ccc([NH3+])cc2)c(C)n1",
        "std_free_energy": -1.9624321460723877,
        "relative_population": 0.2135373000436175
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+]c1nc(C)c(-c2ccc([NH3+])cc2)c(C)n1",
        "std_free_energy": 6.789712905883789,
        "relative_population": 0.23771392966793964
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CNc1[nH+]c(C)c(-c2ccc(N)cc2)c(C)[nH+]1",
        "std_free_energy": 7.1813645362854,
        "relative_population": 0.16068024658629013
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CNc1nc(C)c(-c2ccc([NH3+])cc2)c(C)[nH+]1",
        "std_free_energy": 5.867987155914307,
        "relative_population": 0.5975235662814385
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.77,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]