[
  {
    "molid": "mol1340",
    "smiles": "Cc1ccnc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccnc(N)n1",
        "std_free_energy": -8.685688018798828,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc[nH+]c(N)n1",
        "std_free_energy": -2.099342107772827,
        "relative_population": 0.27413408131781425
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccnc(N)[nH+]1",
        "std_free_energy": -2.372492551803589,
        "relative_population": 0.3602390282932216
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccnc([NH3+])n1",
        "std_free_energy": -2.387338161468506,
        "relative_population": 0.3656268903889641
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.1999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.135,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.15000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.55999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.1100001335144,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]