[
  {
    "molid": "mol1989",
    "smiles": "CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1",
        "std_free_energy": -6.112876892089844,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1",
        "std_free_energy": -8.159138679504395,
        "relative_population": 0.7005397438637482
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1CC[NH+](CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1",
        "std_free_energy": -7.291671276092529,
        "relative_population": 0.29423645040477575
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CCN(CC(=O)N2c3ccccc3C(=O)Nc3ccc[nH+]c32)CC1",
        "std_free_energy": 1.0730592012405396,
        "relative_population": 0.17533659547251607
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN1CC[NH+](CC(=O)N2c3ccccc3C(=O)Nc3ccc[nH+]c32)CC1",
        "std_free_energy": 1.4324405193328857,
        "relative_population": 0.12240389741054734
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+]1CC[NH+](CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1",
        "std_free_energy": -0.31453627347946167,
        "relative_population": 0.7022595071169365
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH+]1CC[NH+](CC(=O)N2c3ccccc3C(=O)Nc3ccc[nH+]c32)CC1",
        "std_free_energy": 3.346428394317627,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1CCN(CC(=O)N2c3ccccc3C(=O)[N-]c3cccnc32)CC1",
        "std_free_energy": 5.448963165283203,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.71,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 7.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      },
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 0.7,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]