[
  {
    "molid": "mol4682",
    "smiles": "Cc1ccc2c(c1)NCCN2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc2c(c1)NCCN2",
        "std_free_energy": -6.070736408233643,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2c(c1)[NH2+]CCN2",
        "std_free_energy": -2.047024726867676,
        "relative_population": 0.501658969990278
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc2c(c1)NCC[NH2+]2",
        "std_free_energy": -2.040388822555542,
        "relative_population": 0.4983410300097219
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc2c(c1)[NH2+]CC[NH2+]2",
        "std_free_energy": 7.912762641906738,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.9699998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.03,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.02999997138977,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]