[
  {
    "molid": "mol14627",
    "smiles": "CN(C)CCC/N=C(\\c1ccccc1)c1cccc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCC/N=C(\\c1ccccc1)c1cccc2ccccc12",
        "std_free_energy": -2.1315813064575195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCC/[NH+]=C(\\c1ccccc1)c1cccc2ccccc12",
        "std_free_energy": -6.499517440795898,
        "relative_population": 0.15847681568009933
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCC/N=C(\\c1ccccc1)c1cccc2ccccc12",
        "std_free_energy": -8.169122695922852,
        "relative_population": 0.8415231843199007
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCC/[NH+]=C(\\c1ccccc1)c1cccc2ccccc12",
        "std_free_energy": -2.801492691040039,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.16,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]