[
  {
    "molid": "mol47",
    "smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O",
        "std_free_energy": -8.49649429321289,
        "relative_population": 0.9680298289475529
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O",
        "std_free_energy": -6.398989677429199,
        "relative_population": 0.9081171720631386
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O",
        "std_free_energy": -4.031572341918945,
        "relative_population": 0.08511098229414527
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O",
        "std_free_energy": -2.8913321495056152,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.57,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.61999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]