[
  {
    "molid": "mol3687",
    "smiles": "CN(C)CCN(c1ccccn1)c1cccs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCN(c1ccccn1)c1cccs1",
        "std_free_energy": -4.1458539962768555,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CC[NH+](c1ccccn1)c1cccs1",
        "std_free_energy": -6.021258354187012,
        "relative_population": 0.06030145021329913
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCN(c1ccccn1)c1cccs1",
        "std_free_energy": -8.723665237426758,
        "relative_population": 0.8994316255456075
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CC[NH+](c1ccccn1)c1cccs1",
        "std_free_energy": -1.227262258529663,
        "relative_population": 0.3259662506783908
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCN(c1cccc[nH+]1)c1cccs1",
        "std_free_energy": -1.9262135028839111,
        "relative_population": 0.6557273613357758
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.66,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]