[
  {
    "molid": "mol7409",
    "smiles": "CNc1ccnc(N(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ccnc(N(C)C)n1",
        "std_free_energy": -4.656411170959473,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1ccnc(N(C)C)n1",
        "std_free_energy": -6.283056259155273,
        "relative_population": 0.33126494787855143
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ccnc(N(C)C)[nH+]1",
        "std_free_energy": -5.426876068115234,
        "relative_population": 0.1407152452196477
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1cc[nH+]c(N(C)C)n1",
        "std_free_energy": -6.252691268920898,
        "relative_population": 0.32135727541477727
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1ccnc([NH+](C)C)n1",
        "std_free_energy": -5.811224937438965,
        "relative_population": 0.20666253148702363
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]