[
  {
    "molid": "mol4860",
    "smiles": "c1nc(NC2CCCCC2)c2[nH]cnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1nc(NC2CCCCC2)c2[nH]cnc2n1",
        "std_free_energy": -7.064021110534668,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1nc([NH2+]C2CCCCC2)c2[nH]cnc2n1",
        "std_free_energy": 0.13103057444095612,
        "relative_population": 0.19137344159599073
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1nc2[nH+]cnc(NC3CCCCC3)c2[nH]1",
        "std_free_energy": -0.5068680644035339,
        "relative_population": 0.3621742137790932
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1nc(NC2CCCCC2)c2[nH]c[nH+]c2n1",
        "std_free_energy": -0.08936487138271332,
        "relative_population": 0.2385603114537828
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "c1nc2nc[nH+]c(NC3CCCCC3)c2[nH]1",
        "std_free_energy": 0.04823841154575348,
        "relative_population": 0.2078920331711332
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1nc(NC2CCCCC2)c2[n-]cnc2n1",
        "std_free_energy": 1.719836711883545,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.1999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]