[
  {
    "molid": "mol13380",
    "smiles": "CN(C)c1ncc(-c2ccccc2)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ncc(-c2ccccc2)s1",
        "std_free_energy": -5.556543827056885,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]cc(-c2ccccc2)s1",
        "std_free_energy": -0.9301947355270386,
        "relative_population": 0.3401320847473612
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1ncc(-c2ccccc2)s1",
        "std_free_energy": -1.5929003953933716,
        "relative_population": 0.6598679152526388
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8899999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.8899998664856,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]