[
  {
    "molid": "mol3635",
    "smiles": "CN(C)c1ccncc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccncc1Br",
        "std_free_energy": -5.6001996994018555,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccncc1Br",
        "std_free_energy": -5.978275775909424,
        "relative_population": 0.13613928611439438
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1cc[nH+]cc1Br",
        "std_free_energy": -7.8260087966918945,
        "relative_population": 0.8638607138856055
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]