[
  {
    "molid": "mol17030",
    "smiles": "O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1cc(CN2CCCCC2)n(CC[NH+]2CCCCC2)cc1[O-]",
        "std_free_energy": -3.212512493133545,
        "relative_population": 0.24363076040346784
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O",
        "std_free_energy": -4.132183074951172,
        "relative_population": 0.611138972320932
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=c1cc(C[NH+]2CCCCC2)n(CCN2CCCCC2)cc1[O-]",
        "std_free_energy": -2.6951792240142822,
        "relative_population": 0.14523026727560023
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1cc(CN2CCCCC2)n(CC[NH+]2CCCCC2)cc1O",
        "std_free_energy": -8.187943458557129,
        "relative_population": 0.5924809072287007
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=c1cc(C[NH+]2CCCCC2)n(CCN2CCCCC2)cc1O",
        "std_free_energy": -7.757026672363281,
        "relative_population": 0.3850610380879113
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=c1cc(C[NH+]2CCCCC2)n(CC[NH+]2CCCCC2)cc1O",
        "std_free_energy": -9.210899353027344,
        "relative_population": 1.0
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "Oc1cn(CC[NH+]2CCCCC2)c(C[NH+]2CCCCC2)cc1=[OH+]",
        "std_free_energy": 2.873046875,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1[O-]",
        "std_free_energy": 3.408414363861084,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.58,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 1.16,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.04,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]