[
  {
    "molid": "mol29648",
    "smiles": "COc1nc(N)c(C(=O)NC(=N)N)nc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nc(N)c(C(=O)NC(=N)N)nc1Cl",
        "std_free_energy": -4.776793956756592,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1[nH+]c(N)c(C(=O)NC(=N)N)nc1Cl",
        "std_free_energy": -5.506734371185303,
        "relative_population": 0.07596063121366602
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1nc([NH3+])c(C(=O)NC(=N)N)nc1Cl",
        "std_free_energy": -6.334354877471924,
        "relative_population": 0.17378791943960567
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1nc(N)c(C(=O)NC(N)=[NH2+])nc1Cl",
        "std_free_energy": -7.775667667388916,
        "relative_population": 0.7344695161765562
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]