[
  {
    "molid": "mol24528",
    "smiles": "CC1NC(C)C(C)NC1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1N[C@@H](C)[C@@H](C)N[C@H]1C",
        "std_free_energy": -1.2677429914474487,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1N[C@@H](C)[C@@H](C)[NH2+][C@H]1C",
        "std_free_energy": -8.756860733032227,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@@H]1[NH2+][C@@H](C)[C@@H](C)[NH2+][C@H]1C",
        "std_free_energy": -6.031313896179199,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.11,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]