[
  {
    "molid": "mol13524",
    "smiles": "CN(C)CCNCCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCNCCN",
        "std_free_energy": -0.623083233833313,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CC[NH2+]CCN",
        "std_free_energy": -7.385136604309082,
        "relative_population": 0.3352279167472447
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCNCCN",
        "std_free_energy": -7.1239333152771,
        "relative_population": 0.25816718010165685
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCNCC[NH3+]",
        "std_free_energy": -7.578167915344238,
        "relative_population": 0.4066049031510985
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCNCC[NH3+]",
        "std_free_energy": -14.721051216125488,
        "relative_population": 0.9817555361811805
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH+](C)CC[NH2+]CC[NH3+]",
        "std_free_energy": -8.557019233703613,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.9099998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.12,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.36,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.3600001335144,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]