[
  {
    "molid": "mol26731",
    "smiles": "CN(C)CSc1c2ccccc2nc2cc(N)ccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CSc1c2ccccc2[nH+]c2cc(N)ccc12",
        "std_free_energy": -6.145534038543701,
        "relative_population": 0.3221177194358329
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CSc1c2ccccc2nc2cc([NH3+])ccc12",
        "std_free_energy": -5.978740215301514,
        "relative_population": 0.2726320935983161
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)CSc1c2ccccc2nc2cc(N)ccc12",
        "std_free_energy": -6.375121593475342,
        "relative_population": 0.405250186965851
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CSc1c2ccccc2nc2cc([NH3+])ccc12",
        "std_free_energy": -6.249471664428711,
        "relative_population": 0.0908891192259185
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CSc1c2ccccc2[nH+]c2cc(N)ccc12",
        "std_free_energy": -8.552292823791504,
        "relative_population": 0.9091057762295608
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]