[
  {
    "molid": "mol4185",
    "smiles": "CNc1cc(N(C)C)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cc(N(C)C)ncn1",
        "std_free_energy": -5.886590957641602,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1cc(N(C)C)[nH+]cn1",
        "std_free_energy": -4.0982537269592285,
        "relative_population": 0.18640988804219882
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1cc(N(C)C)nc[nH+]1",
        "std_free_energy": -4.312991142272949,
        "relative_population": 0.23106183613484227
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1cc(N(C)C)ncn1",
        "std_free_energy": -4.712680816650391,
        "relative_population": 0.34459680001740506
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1cc([NH+](C)C)ncn1",
        "std_free_energy": -4.342288494110107,
        "relative_population": 0.2379314758055539
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]