[
  {
    "molid": "mol26139",
    "smiles": "CCN(CC)CCNc1ccnc2cc(C)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCNc1ccnc2cc(C)ccc12",
        "std_free_energy": -2.3319091796875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCNc1ccnc2cc(C)ccc12",
        "std_free_energy": -8.045369148254395,
        "relative_population": 0.4852120918735191
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CCNc1cc[nH+]c2cc(C)ccc12",
        "std_free_energy": -7.4225754737854,
        "relative_population": 0.26028896656220635
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CC[NH2+]c1ccnc2cc(C)ccc12",
        "std_free_energy": -7.400079727172852,
        "relative_population": 0.2544989415642745
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1cc[nH+]c2cc(C)ccc12",
        "std_free_energy": -13.62382698059082,
        "relative_population": 0.9756708512635303
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.12,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]