[
  {
    "molid": "mol14508",
    "smiles": "c1c[nH]c(P(c2ncc[nH]2)c2ncc[nH]2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1c[nH]c(P(c2ncc[nH]2)c2ncc[nH]2)n1",
        "std_free_energy": -4.401996612548828,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1c[n-]c(P(c2ncc[nH]2)c2ncc[nH]2)n1",
        "std_free_energy": 8.595685958862305,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "c1c[n-]c(P(c2ncc[n-]2)c2ncc[nH]2)n1",
        "std_free_energy": 11.36599349975586,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.4400001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.26,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.59,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.26000022888184,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]