[
  {
    "molid": "mol13142",
    "smiles": "CN(C)CCN(C)CCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCN(C)CCN",
        "std_free_energy": -0.6500197649002075,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(CCN)CC[NH+](C)C",
        "std_free_energy": -7.281202793121338,
        "relative_population": 0.2824181493257729
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CC[NH+](C)CCN",
        "std_free_energy": -7.1774516105651855,
        "relative_population": 0.25458571811082376
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCN(C)CC[NH3+]",
        "std_free_energy": -7.7755327224731445,
        "relative_population": 0.46299613256340333
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN(CC[NH3+])CC[NH+](C)C",
        "std_free_energy": -14.954160690307617,
        "relative_population": 0.9947208962887695
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH+](C)CC[NH+](C)CC[NH3+]",
        "std_free_energy": -6.50861930847168,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.8800001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.23,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.19,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.19000005722046,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]