[
  {
    "molid": "mol30813",
    "smiles": "CN(C)c1ccc(N=C2C=CC(=[N+](C)C)C=C2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccc(N=C2C=CC(=[N+](C)C)C=C2)cc1",
        "std_free_energy": -6.8155975341796875,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[N+](C)=C1C=CC(=Nc2ccc([NH+](C)C)cc2)C=C1",
        "std_free_energy": -1.2440837621688843,
        "relative_population": 0.7949925978858037
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN(C)c1ccc([NH+]=C2C=CC(=[N+](C)C)C=C2)cc1",
        "std_free_energy": 0.11120295524597168,
        "relative_population": 0.20500740211419627
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[N+](C)=C1C=CC(=[NH+]c2ccc([NH+](C)C)cc2)C=C1",
        "std_free_energy": 10.04905891418457,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -2.5,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]