PC-Compounds ::= {
  {
    id {
      id cid 63216326
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        cl,
        cl,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11
      },
      aid2 {
        7,
        10,
        6,
        11,
        12,
        6,
        7,
        12,
        13,
        8,
        14,
        15,
        9,
        16,
        10,
        17,
        11,
        18
      },
      order {
        single,
        single,
        double,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 12,
        below 13,
        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
        },
        conformers {
          {
            x {
              { 20914, 10, -4 },
              { -42288, 10, -4 },
              { -3071, 10, -4 },
              { 27637, 10, -4 },
              { 16639, 10, -4 },
              { 1787, 10, -4 },
              { 23557, 10, -4 },
              { -6141, 10, -4 },
              { -19943, 10, -4 },
              { -25318, 10, -4 },
              { -16533, 10, -4 },
              { 2276, 10, -3 },
              { 19231, 10, -4 },
              { 19955, 10, -4 },
              { 34406, 10, -4 },
              { -1902, 10, -4 },
              { -26387, 10, -4 },
              { -201, 10, -2 }
            },
            y {
              { 27499, 10, -4 },
              { -1807, 10, -4 },
              { -3978, 10, -4 },
              { -23086, 10, -4 },
              { 911, 10, -4 },
              { 341, 10, -4 },
              { 10396, 10, -4 },
              { 4164, 10, -4 },
              { 3515, 10, -4 },
              { -876, 10, -4 },
              { -4475, 10, -4 },
              { -12606, 10, -4 },
              { 4437, 10, -4 },
              { 8906, 10, -4 },
              { 8884, 10, -4 },
              { 7589, 10, -4 },
              { 6459, 10, -4 },
              { -7983, 10, -4 }
            },
            z {
              { -2296, 10, -4 },
              { -3063, 10, -4 },
              { -9711, 10, -4 },
              { 1276, 10, -4 },
              { 3472, 10, -4 },
              { 2143, 10, -4 },
              { -6618, 10, -4 },
              { 12844, 10, -4 },
              { 11279, 10, -4 },
              { -769, 10, -4 },
              { -10862, 10, -4 },
              { 2306, 10, -4 },
              { 13561, 10, -4 },
              { -16853, 10, -4 },
              { -6623, 10, -4 },
              { 22222, 10, -4 },
              { 19519, 10, -4 },
              { -20499, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03C49AC600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 225253, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 15223, 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 {
                  "10857977 72 15697993033548021835",
                  "11031198 65 18115315586763037804",
                  "11543360 7 18263630926964219111",
                  "12326174 3 18040986354789598976",
                  "13538477 17 17845929740215078143",
                  "15310529 11 18411980286694178513",
                  "15775835 57 18197784507770287636",
                  "16945 1 18410019865703726512",
                  "18186145 218 17313096428755388597",
                  "19026448 4 18040152929439484251",
                  "19026448 5 18413108364492195143",
                  "19765921 60 17769370857411295272",
                  "20361792 2 18266173920949419182",
                  "20559304 39 17989204837093424002",
                  "20645464 45 16878220960717189569",
                  "20645476 183 18201720712342502663",
                  "20645477 70 18335698330438873591",
                  "20653085 51 18187642445475855941",
                  "20671657 53 18265896860903644158",
                  "20715346 28 17241060884773512473",
                  "20820808 20 18196652019446760560",
                  "22096605 113 18263925604153698865",
                  "23552423 10 18272366528933728886",
                  "23557571 272 16878801533290483873",
                  "23598291 2 18128836156584886800",
                  "2748010 2 14708644860441022183",
                  "5084963 1 18272649000427248371",
                  "7364860 26 18411980282483652720",
                  "8030462 33 18130794476851028145",
                  "81228 2 17468472617423067408"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 24073, 10, -2 },
                  { 55, 10, -1 },
                  { 193, 10, -2 },
                  { 109, 10, -2 },
                  { 394, 10, -2 },
                  { 38, 10, -2 },
                  { -1, 10, -1 },
                  { -19, 10, -2 },
                  { 67, 10, -2 },
                  { -301, 10, -2 },
                  { 1, 10, -1 },
                  { 4, 10, -1 },
                  { 8, 10, -2 },
                  { -51, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 475071, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1424, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              14,
              8,
              13,
              6,
              16,
              11,
              17,
              9,
              12,
              2,
              15,
              5,
              7,
              3,
              4,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "15",
          "1 -0.29",
          "10 0.18",
          "11 0.16",
          "12 0.36",
          "16 0.15",
          "17 0.15",
          "18 0.15",
          "2 -0.18",
          "3 -0.62",
          "4 -0.56",
          "5 0.34",
          "6 0.17",
          "7 0.29",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 2, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "3",
          "1 3 acceptor",
          "1 4 acceptor",
          "6 3 6 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      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 2
    }
  }
}