[
  {
    "molid": "mol8164",
    "smiles": "Cc1nc2c(N(C)C)ncnc2n(C)c1=O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(N(C)C)[nH+]cnc2n(C)c1=O",
        "std_free_energy": 1.3188458681106567,
        "relative_population": 0.2967607387773517
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c([NH+](C)C)ncnc2n(C)c1=O",
        "std_free_energy": 1.1151834726333618,
        "relative_population": 0.3637943066433189
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c(N(C)C)nc[nH+]c2n(C)c1=O",
        "std_free_energy": 1.7767049074172974,
        "relative_population": 0.18774171868876677
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(N(C)C)ncnc2n(C)c1=O",
        "std_free_energy": 1.989845871925354,
        "relative_population": 0.15170323589056267
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1nc2c(N(C)C)[nH+]c[nH+]c2n(C)c1=O",
        "std_free_energy": 16.329469680786133,
        "relative_population": 0.2740088419888514
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1[nH+]c2c(N(C)C)nc[nH+]c2n(C)c1=O",
        "std_free_energy": 15.95156192779541,
        "relative_population": 0.39984146413830757
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "Cc1[nH+]c2c(N(C)C)[nH+]cnc2n(C)c1=O",
        "std_free_energy": 16.211671829223633,
        "relative_population": 0.308264514421729
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.42,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]