[
  {
    "molid": "mol5172",
    "smiles": "CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@]12CCCN3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32",
        "std_free_energy": -3.878248691558838,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@@]12CCC[NH+]3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32",
        "std_free_energy": -8.514039993286133,
        "relative_population": 0.9939952431071003
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[C@@]12CCC[NH+]3CC[C@@]4(c5cccc(OC)c5[NH2+][C@H]4CC1)[C@@H]32",
        "std_free_energy": 0.9596678018569946,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]