[
  {
    "molid": "mol4830",
    "smiles": "CNc1ncc2nccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncc2nccnc2n1",
        "std_free_energy": -7.637777805328369,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc2nccnc2c[nH+]1",
        "std_free_energy": -2.0687859058380127,
        "relative_population": 0.15939754779995383
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ncc2[nH+]ccnc2n1",
        "std_free_energy": -1.446950078010559,
        "relative_population": 0.08558975183872336
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1ncc2nccnc2n1",
        "std_free_energy": -2.9240763187408447,
        "relative_population": 0.3749121737475087
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1ncc2nccnc2[nH+]1",
        "std_free_energy": -2.309339761734009,
        "relative_population": 0.20274625832345922
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CNc1ncc2ncc[nH+]c2n1",
        "std_free_energy": -2.1755337715148926,
        "relative_population": 0.17735426829035494
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.61999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]