[
  {
    "molid": "mol13597",
    "smiles": "CC1CN(C)CCN1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1CN(C)CCN1C",
        "std_free_energy": -4.894382476806641,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]1C[NH+](C)CCN1C",
        "std_free_energy": -8.329177856445312,
        "relative_population": 0.5762015387442442
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H]1CN(C)CC[NH+]1C",
        "std_free_energy": -8.021978378295898,
        "relative_population": 0.42379846125575577
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@H]1C[NH+](C)CC[NH+]1C",
        "std_free_energy": -3.633606433868408,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.3599997,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.0600004196167,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.93,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.6399998664856,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.94,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]