[
  {
    "molid": "mol7117",
    "smiles": "CNc1ncc(-c2ccc(N)cc2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncc(-c2ccc(N)cc2)cn1",
        "std_free_energy": -7.837375640869141,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1ncc(-c2ccc(N)cc2)cn1",
        "std_free_energy": -2.1692376136779785,
        "relative_population": 0.41286823327891514
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ncc(-c2ccc(N)cc2)c[nH+]1",
        "std_free_energy": -1.573957085609436,
        "relative_population": 0.2276587884736635
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1ncc(-c2ccc([NH3+])cc2)cn1",
        "std_free_energy": -2.030748128890991,
        "relative_population": 0.3594729782474214
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CNc1ncc(-c2ccc([NH3+])cc2)c[nH+]1",
        "std_free_energy": 6.218153476715088,
        "relative_population": 0.5579166752819339
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH2+]c1ncc(-c2ccc([NH3+])cc2)cn1",
        "std_free_energy": 7.164559364318848,
        "relative_population": 0.2165461602809069
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CNc1[nH+]cc(-c2ccc(N)cc2)c[nH+]1",
        "std_free_energy": 7.1515913009643555,
        "relative_population": 0.21937263192760287
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.99,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]