[
  {
    "molid": "mol7661",
    "smiles": "Nc1nc(Cc2n[nH]c(N)n2)n[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(Cc2n[nH]c(N)n2)n[nH]1",
        "std_free_energy": -6.019467353820801,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(Cc2n[nH]c(N)[nH+]2)n[nH]1",
        "std_free_energy": -0.4157482981681824,
        "relative_population": 0.528144612995806
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(Cc2nc(N)[nH][nH+]2)n[nH]1",
        "std_free_energy": 0.7736456990242004,
        "relative_population": 0.16077021946536413
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(Cc2n[nH]c([NH3+])n2)n[nH]1",
        "std_free_energy": 0.11355511099100113,
        "relative_population": 0.3110851675388299
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]c1nc(Cc2n[nH]c([NH3+])n2)n[nH]1",
        "std_free_energy": 10.142587661743164,
        "relative_population": 0.2636268124186505
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "Nc1[nH]nc(Cc2n[nH]c([NH3+])n2)[nH+]1",
        "std_free_energy": 10.13459587097168,
        "relative_population": 0.26574210397060405
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Nc1[nH]nc(Cc2n[nH]c(N)[nH+]2)[nH+]1",
        "std_free_energy": 9.998912811279297,
        "relative_population": 0.30435943782283026
      },
      {
        "id": "2_9",
        "charge": 2,
        "smiles": "Nc1nc(Cc2n[nH]c([NH3+])[nH+]2)n[nH]1",
        "std_free_energy": 11.63157844543457,
        "relative_population": 0.05947426690868852
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]