[
  {
    "molid": "mol3973",
    "smiles": "CNc1nccnc1C(=N)N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nccnc1C(=N)N",
        "std_free_energy": -3.731092929840088,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1nccnc1C(=N)N",
        "std_free_energy": -9.079781532287598,
        "relative_population": 0.37549317309721847
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ncc[nH+]c1C(=N)N",
        "std_free_energy": -7.485988140106201,
        "relative_population": 0.07628275507681143
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nccnc1C(N)=[NH2+]",
        "std_free_energy": -9.214884757995605,
        "relative_population": 0.42981011404604114
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1[nH+]ccnc1C(=N)N",
        "std_free_energy": -7.925727844238281,
        "relative_population": 0.1184139577799291
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.96000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]