[
  {
    "molid": "mol346",
    "smiles": "COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1c([NH+]2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12",
        "std_free_energy": -5.866633415222168,
        "relative_population": 0.07451621684197728
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12",
        "std_free_energy": -8.382277488708496,
        "relative_population": 0.9221066145882574
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12",
        "std_free_energy": -5.895094871520996,
        "relative_population": 0.8539171466608323
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1c([NH+]2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12",
        "std_free_energy": -4.076635360717773,
        "relative_population": 0.1385698679714845
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12",
        "std_free_energy": -2.303596019744873,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]