[
  {
    "molid": "mol4764",
    "smiles": "Oc1ncc2c(n1)NCC=N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ncc2c(n1)NCC=N2",
        "std_free_energy": -7.368126392364502,
        "relative_population": 0.9999359340436998
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ncc2c(n1)NCC=[NH+]2",
        "std_free_energy": 0.3714544475078583,
        "relative_population": 0.28380746970615783
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1ncc2c(n1)[NH2+]CC=N2",
        "std_free_energy": 0.337988018989563,
        "relative_population": 0.2934662124485111
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1ncc2c([nH+]1)NCC=N2",
        "std_free_energy": 0.6410937309265137,
        "relative_population": 0.21673096706838396
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Oc1nc2c(c[nH+]1)N=CCN2",
        "std_free_energy": 0.6919171810150146,
        "relative_population": 0.20599117976333758
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ncc2c(n1)NCC=N2",
        "std_free_energy": 0.51579350233078,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]