[
  {
    "molid": "mol7719",
    "smiles": "COc1cc(NCCCC(C)N)c2ncccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NCCC[C@@H](C)N)c2ncccc2c1",
        "std_free_energy": -0.904915988445282,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NCCC[C@@H](C)[NH3+])c2ncccc2c1",
        "std_free_energy": -9.631298065185547,
        "relative_population": 0.9568045614198739
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc(NCCC[C@@H](C)[NH3+])c2[nH+]cccc2c1",
        "std_free_energy": -3.3696467876434326,
        "relative_population": 0.7465444411072474
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1cc([NH2+]CCC[C@@H](C)[NH3+])c2ncccc2c1",
        "std_free_energy": -2.2875607013702393,
        "relative_population": 0.25299483198007244
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]