[
  {
    "molid": "mol16427",
    "smiles": "CNC1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH2+]C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1",
        "std_free_energy": -8.566380500793457,
        "relative_population": 0.9748688685191848
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1",
        "std_free_energy": -6.472361087799072,
        "relative_population": 0.8745596582249632
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC1(C)C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1",
        "std_free_energy": -4.500833034515381,
        "relative_population": 0.12177711634206856
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNC1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1",
        "std_free_energy": -2.134831666946411,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]