[
  {
    "molid": "mol13522",
    "smiles": "CNCCN(C)CCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNCCN(C)CCN",
        "std_free_energy": 0.7898879647254944,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNCCN(C)CC[NH3+]",
        "std_free_energy": -7.165910720825195,
        "relative_population": 0.33861261136550636
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNCC[NH+](C)CCN",
        "std_free_energy": -6.405972480773926,
        "relative_population": 0.15836753056634595
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]CCN(C)CCN",
        "std_free_energy": -7.561683654785156,
        "relative_population": 0.5030198580681476
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH2+]CCN(C)CC[NH3+]",
        "std_free_energy": -15.711601257324219,
        "relative_population": 0.9988040236551157
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH2+]CC[NH+](C)CC[NH3+]",
        "std_free_energy": -7.623804092407227,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.68,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.38,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.38000011444092,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]