[
  {
    "molid": "mol1848",
    "smiles": "Nc1ncc2nccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc2nccnc2n1",
        "std_free_energy": -7.581692218780518,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc2nccnc2[nH+]1",
        "std_free_energy": -2.7814433574676514,
        "relative_population": 0.23001447691632626
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ncc2nccnc2n1",
        "std_free_energy": -2.9503560066223145,
        "relative_population": 0.27234098410646856
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc2nccnc2c[nH+]1",
        "std_free_energy": -2.5194735527038574,
        "relative_population": 0.17700402019695297
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ncc2[nH+]ccnc2n1",
        "std_free_energy": -2.0754294395446777,
        "relative_population": 0.11353694971975868
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1ncc2ncc[nH+]c2n1",
        "std_free_energy": -2.6765201091766357,
        "relative_population": 0.20710356906049343
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      },
      {
        "pka_value": 4.3899998664856,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.28999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]