[
  {
    "molid": "mol4183",
    "smiles": "COc1cc(N(C)C)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(N(C)C)ncn1",
        "std_free_energy": -6.430169105529785,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(N(C)C)[nH+]cn1",
        "std_free_energy": -1.3151981830596924,
        "relative_population": 0.37291995552825197
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([NH+](C)C)ncn1",
        "std_free_energy": -1.0617358684539795,
        "relative_population": 0.28942653091127607
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(N(C)C)nc[nH+]1",
        "std_free_energy": -1.2158546447753906,
        "relative_population": 0.33765351356047185
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]