[
  {
    "molid": "mol4916",
    "smiles": "Cc1n[nH]c2c(N)ncnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1n[nH]c2c(N)ncnc12",
        "std_free_energy": -7.03139591217041,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1n[nH]c2c(N)nc[nH+]c12",
        "std_free_energy": -2.389498472213745,
        "relative_population": 0.3494177936054318
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+][nH]c2c(N)ncnc12",
        "std_free_energy": -1.4450385570526123,
        "relative_population": 0.1358849276585746
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1n[nH]c2c([NH3+])ncnc12",
        "std_free_energy": -2.022003650665283,
        "relative_population": 0.24196026078239358
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1n[nH]c2c(N)[nH+]cnc12",
        "std_free_energy": -2.141738176345825,
        "relative_population": 0.2727370179535999
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.01999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]