[
  {
    "molid": "mol8268",
    "smiles": "CC1=NC2(O)NC(O)=NC=C2N1Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC1=N[C@@]2(O)NC(O)=NC=C2N1Cc1ccccc1",
        "std_free_energy": -7.128381729125977,
        "relative_population": 0.9999994021438385
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=N[C@@]2(O)NC(O)=[NH+]C=C2N1Cc1ccccc1",
        "std_free_energy": 2.923676013946533,
        "relative_population": 0.3552579532015116
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=[NH+][C@@]2(O)NC(O)=NC=C2N1Cc1ccccc1",
        "std_free_energy": 2.327669858932495,
        "relative_population": 0.6447420467984885
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1=[NH+][C@@]2(O)NC(O)=[NH+]C=C2N1Cc1ccccc1",
        "std_free_energy": 18.04059410095215,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=N[C@@]2(O)NC([O-])=NC=C2N1Cc1ccccc1",
        "std_free_energy": 0.9867976903915405,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.91,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]