[
  {
    "molid": "mol4184",
    "smiles": "CNc1nccc(N(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nccc(N(C)C)n1",
        "std_free_energy": -4.643773078918457,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(N(C)C)cc[nH+]1",
        "std_free_energy": -6.729490756988525,
        "relative_population": 0.27975903872362945
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nccc(N(C)C)[nH+]1",
        "std_free_energy": -5.803290843963623,
        "relative_population": 0.11080021820264689
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1nccc(N(C)C)n1",
        "std_free_energy": -7.111703872680664,
        "relative_population": 0.4099936912423767
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nccc([NH+](C)C)n1",
        "std_free_energy": -6.391110897064209,
        "relative_population": 0.19944705183134687
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]