[
  {
    "molid": "mol4917",
    "smiles": "Cc1n[nH]c2c(Nc3ccccc3)ncnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1n[nH]c2c(Nc3ccccc3)ncnc12",
        "std_free_energy": -7.445870399475098,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+][nH]c2c(Nc3ccccc3)ncnc12",
        "std_free_energy": -0.7580492496490479,
        "relative_population": 0.11893614591573334
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1n[nH]c2c([NH2+]c3ccccc3)ncnc12",
        "std_free_energy": -1.1111830472946167,
        "relative_population": 0.16930817208123272
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1n[nH]c2c(Nc3ccccc3)nc[nH+]c12",
        "std_free_energy": -2.0600900650024414,
        "relative_population": 0.4373035496166665
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1n[nH]c2c(Nc3ccccc3)[nH+]cnc12",
        "std_free_energy": -1.594239354133606,
        "relative_population": 0.2744521323863674
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6100001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.6100001335144,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]