[
  {
    "molid": "mol7139",
    "smiles": "CN(C)c1ccnc(N(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccnc(N(C)C)n1",
        "std_free_energy": -4.45953369140625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccnc(N(C)C)[nH+]1",
        "std_free_energy": -5.444178581237793,
        "relative_population": 0.11348272819206028
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ccnc([NH+](C)C)n1",
        "std_free_energy": -6.399292469024658,
        "relative_population": 0.2949378153245468
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1cc[nH+]c(N(C)C)n1",
        "std_free_energy": -6.462325572967529,
        "relative_population": 0.31412708789794114
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1nccc([NH+](C)C)n1",
        "std_free_energy": -6.33817720413208,
        "relative_population": 0.2774523685854518
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]