[
  {
    "molid": "mol8244",
    "smiles": "CC1=NC2NC(N)=NC(=O)C2=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=N[C@H]2NC(N)=NC(=O)C2=N1",
        "std_free_energy": -6.077281951904297,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=N[C@H]2NC(N)=[NH+]C(=O)C2=N1",
        "std_free_energy": -1.4715909957885742,
        "relative_population": 0.2596153088604455
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=[NH+][C@H]2NC(N)=NC(=O)C2=N1",
        "std_free_energy": -2.1103506088256836,
        "relative_population": 0.4917451365261615
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=N[C@H]2NC(N)=NC(=O)C2=[NH+]1",
        "std_free_energy": -1.4283943176269531,
        "relative_population": 0.24863955461339307
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1=[NH+][C@H]2NC(N)=[NH+]C(=O)C2=N1",
        "std_free_energy": 8.292572021484375,
        "relative_population": 0.2365447383326317
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC1=[NH+][C@H]2NC(N)=NC(=O)C2=[NH+]1",
        "std_free_energy": 7.148873329162598,
        "relative_population": 0.7423612991898388
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC1=[NH+][C@H]2NC(N)=[NH+]C(=O)C2=[NH+]1",
        "std_free_energy": 10.347612380981445,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=N[C@H]2[N-]C([NH-])=NC(=O)C2=N1",
        "std_free_energy": 12.155258178710938,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1=N[C@H]2[N-]C(N)=NC(=O)C2=N1",
        "std_free_energy": 1.6767656803131104,
        "relative_population": 0.9961588731925942
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.12,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.18,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]