PC-Compounds ::= {
  {
    id {
      id cid 56846680
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47
      },
      element {
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        15,
        16,
        16,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        30,
        31
      },
      aid2 {
        27,
        27,
        27,
        29,
        29,
        29,
        30,
        18,
        17,
        22,
        11,
        22,
        43,
        24,
        44,
        13,
        14,
        20,
        21,
        17,
        32,
        33,
        18,
        34,
        35,
        16,
        19,
        23,
        36,
        17,
        18,
        22,
        24,
        37,
        38,
        39,
        40,
        41,
        42,
        25,
        26,
        27,
        28,
        29,
        30,
        45,
        31,
        46,
        31,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 16,
        top 19,
        bottom 23,
        below 36,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47
        },
        conformers {
          {
            x {
              { -41165, 10, -4 },
              { -32162, 10, -4 },
              { -33603, 10, -4 },
              { -24333, 10, -4 },
              { -23964, 10, -4 },
              { -5987, 10, -4 },
              { -2924, 10, -4 },
              { 15872, 10, -4 },
              { 16475, 10, -4 },
              { -402, 10, -3 },
              { -16769, 10, -4 },
              { 43743, 10, -4 },
              { 37129, 10, -4 },
              { 37259, 10, -4 },
              { -284, 10, -4 },
              { 14935, 10, -4 },
              { 22017, 10, -4 },
              { 22147, 10, -4 },
              { -5751, 10, -4 },
              { 42296, 10, -4 },
              { 58765, 10, -4 },
              { 3574, 10, -4 },
              { -5186, 10, -4 },
              { -17892, 10, -4 },
              { -12965, 10, -4 },
              { -1797, 10, -4 },
              { -31188, 10, -4 },
              { -17354, 10, -4 },
              { -16725, 10, -4 },
              { -6183, 10, -4 },
              { -13961, 10, -4 },
              { 40166, 10, -4 },
              { 40818, 10, -4 },
              { 4089, 10, -3 },
              { 39828, 10, -4 },
              { -3558, 10, -4 },
              { 4698, 10, -3 },
              { 31841, 10, -4 },
              { 4716, 10, -3 },
              { 60417, 10, -4 },
              { 63695, 10, -4 },
              { 63782, 10, -4 },
              { -764, 10, -4 },
              { -24686, 10, -4 },
              { 4248, 10, -4 },
              { -23422, 10, -4 },
              { -17373, 10, -4 }
            },
            y {
              { 24362, 10, -4 },
              { 11965, 10, -4 },
              { 4517, 10, -4 },
              { -31031, 10, -4 },
              { -9352, 10, -4 },
              { -20806, 10, -4 },
              { -17379, 10, -4 },
              { -1815, 10, -3 },
              { 25404, 10, -4 },
              { 37354, 10, -4 },
              { 34354, 10, -4 },
              { 147, 10, -4 },
              { 14051, 10, -4 },
              { -8442, 10, -4 },
              { 2345, 10, -4 },
              { 2988, 10, -4 },
              { 13718, 10, -4 },
              { -8694, 10, -4 },
              { 15611, 10, -4 },
              { -6598, 10, -4 },
              { 1679, 10, -4 },
              { 26476, 10, -4 },
              { -8635, 10, -4 },
              { 21426, 10, -4 },
              { -19187, 10, -4 },
              { -8025, 10, -4 },
              { 15568, 10, -4 },
              { -29126, 10, -4 },
              { -20055, 10, -4 },
              { -17965, 10, -4 },
              { -28518, 10, -4 },
              { 19658, 10, -4 },
              { 1977, 10, -3 },
              { -18769, 10, -4 },
              { -467, 10, -3 },
              { 744, 10, -4 },
              { -528, 10, -4 },
              { -8116, 10, -4 },
              { -1642, 10, -3 },
              { 64, 10, -2 },
              { 7881, 10, -4 },
              { -8062, 10, -4 },
              { 46584, 10, -4 },
              { 39664, 10, -4 },
              { 88, 10, -4 },
              { -37437, 10, -4 },
              { -36253, 10, -4 }
            },
            z {
              { -611, 10, -4 },
              { -16119, 10, -4 },
              { 4317, 10, -4 },
              { -17511, 10, -4 },
              { -19143, 10, -4 },
              { -23135, 10, -4 },
              { 39698, 10, -4 },
              { -16327, 10, -4 },
              { 3665, 10, -4 },
              { 7417, 10, -4 },
              { 4718, 10, -4 },
              { -1488, 10, -4 },
              { -1549, 10, -4 },
              { -12401, 10, -4 },
              { -4907, 10, -4 },
              { -5499, 10, -4 },
              { -127, 10, -3 },
              { -11548, 10, -4 },
              { -1046, 10, -4 },
              { 12311, 10, -4 },
              { -4489, 10, -4 },
              { 3607, 10, -4 },
              { 4456, 10, -4 },
              { -58, 10, -4 },
              { -313, 10, -4 },
              { 17973, 10, -4 },
              { -3111, 10, -4 },
              { 8434, 10, -4 },
              { -14742, 10, -4 },
              { 2672, 10, -3 },
              { 2195, 10, -3 },
              { -10495, 10, -4 },
              { 7076, 10, -4 },
              { -11703, 10, -4 },
              { -2238, 10, -3 },
              { -15219, 10, -4 },
              { 20144, 10, -4 },
              { 15166, 10, -4 },
              { 12396, 10, -4 },
              { -1424, 10, -3 },
              { 3081, 10, -4 },
              { -4631, 10, -4 },
              { 9966, 10, -4 },
              { 8068, 10, -4 },
              { 21935, 10, -4 },
              { 495, 10, -3 },
              { 28766, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0363695800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "2.1.0",
                  software "Szybki TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 870908, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 47501, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10119406 146 18049459054413853446",
                  "10906281 52 18270137724871526700",
                  "11578080 2 17058639901207642129",
                  "12035758 1 18266763375013850753",
                  "12156800 1 17697272392321939731",
                  "12293681 4 18263932192944942827",
                  "12422481 6 18056228927615037667",
                  "12553582 1 17981337995117056006",
                  "12788726 201 18410851045292210824",
                  "13140716 1 18270123538409697840",
                  "13583140 156 16951147117892518096",
                  "14790565 3 18056767524566352609",
                  "14844126 61 18412256251592118394",
                  "16945 1 18343017748842162820",
                  "17492 54 18340474570147333045",
                  "20567600 347 17974300823930061497",
                  "20600515 1 15652388834544497159",
                  "20905425 154 17181939847863203700",
                  "23419403 2 17321823501073128399",
                  "23558518 356 18191581054745239285",
                  "23559900 14 18413668024733594872",
                  "3380486 145 18129963255067160378",
                  "3383291 50 17977393737545198834",
                  "35225 105 17460912593928470331",
                  "394222 165 17755570547747673065",
                  "404807 14 15759658842761381254",
                  "404807 78 17240770631886040283",
                  "4340502 62 17459762427925871097",
                  "469060 322 18058454385888075894",
                  "57527295 17 17972574839709223070",
                  "59755656 520 17676774180377002154",
                  "70251023 43 17908416205745314631",
                  "9709674 26 18272377417398764492",
                  "9981440 41 18270119007598813754"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 56624, 10, -2 },
                  { 686, 10, -2 },
                  { 402, 10, -2 },
                  { 224, 10, -2 },
                  { 88, 10, -1 },
                  { 151, 10, -2 },
                  { 106, 10, -2 },
                  { 78, 10, -2 },
                  { -145, 10, -2 },
                  { -371, 10, -2 },
                  { 108, 10, -2 },
                  { -114, 10, -2 },
                  { -244, 10, -2 },
                  { 35, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 126448, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 3028, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              3,
              2,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "33",
          "1 -0.34",
          "10 -0.45",
          "11 -0.5",
          "13 0.14",
          "14 0.06",
          "15 0.42",
          "16 -0.12",
          "17 0.03",
          "18 0.49",
          "19 -0.12",
          "2 -0.34",
          "22 0.49",
          "23 -0.14",
          "24 -0.04",
          "25 -0.14",
          "26 -0.15",
          "27 1.16",
          "28 -0.15",
          "29 1.16",
          "3 -0.34",
          "30 0.19",
          "31 -0.15",
          "4 -0.34",
          "43 0.4",
          "44 0.4",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.34",
          "6 -0.34",
          "7 -0.19",
          "8 -0.57",
          "9 -0.62"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 42, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "9",
          "1 10 donor",
          "1 11 donor",
          "1 8 acceptor",
          "3 12 20 21 hydrophobe",
          "3 9 10 22 cation",
          "5 10 11 19 22 24 rings",
          "6 12 13 14 16 17 18 rings",
          "6 23 25 26 28 30 31 rings",
          "6 9 15 16 17 19 22 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 34
    }
  }
}