[
  {
    "molid": "mol6553",
    "smiles": "c1cncc(CNCc2cccnc2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cncc(CNCc2cccnc2)c1",
        "std_free_energy": -4.32166862487793,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cncc(C[NH2+]Cc2cccnc2)c1",
        "std_free_energy": -8.288225173950195,
        "relative_population": 0.9750523468477782
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1cncc(C[NH2+]Cc2ccc[nH+]c2)c1",
        "std_free_energy": -1.5086133480072021,
        "relative_population": 0.5323474080176587
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "c1c[nH+]cc(CNCc2ccc[nH+]c2)c1",
        "std_free_energy": -1.3790427446365356,
        "relative_population": 0.4676525919823413
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "c1c[nH+]cc(C[NH2+]Cc2ccc[nH+]c2)c1",
        "std_free_energy": 3.607530117034912,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.95,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]