[
  {
    "molid": "mol7001",
    "smiles": "CN(C)c1nc(N)ncc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1nc(N)ncc1Br",
        "std_free_energy": -6.533453941345215,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1nc(N)[nH+]cc1Br",
        "std_free_energy": -1.9632468223571777,
        "relative_population": 0.18307316445875585
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1nc([NH3+])ncc1Br",
        "std_free_energy": -2.680424213409424,
        "relative_population": 0.37505146995979965
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)c1nc(N)ncc1Br",
        "std_free_energy": -2.3495547771453857,
        "relative_population": 0.2693990758350898
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]c(N)ncc1Br",
        "std_free_energy": -1.903620719909668,
        "relative_population": 0.1724762897463547
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]