PC-Compounds ::= {
  {
    id {
      id cid 18633075
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        16
      },
      aid2 {
        7,
        10,
        11,
        12,
        30,
        15,
        31,
        15,
        7,
        9,
        11,
        8,
        17,
        11,
        12,
        18,
        10,
        15,
        19,
        13,
        14,
        16,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 6,
        bottom 8,
        below 17,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 11,
        bottom 12,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 15,
        bottom 10,
        below 19,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 3,
        top 8,
        bottom 16,
        below 20,
        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
        },
        conformers {
          {
            x {
              { 2841, 10, -4 },
              { 10391, 10, -4 },
              { 36682, 10, -4 },
              { -22427, 10, -4 },
              { -35566, 10, -4 },
              { -1143, 10, -4 },
              { 6921, 10, -4 },
              { 19373, 10, -4 },
              { -12483, 10, -4 },
              { -14373, 10, -4 },
              { 95, 10, -2 },
              { 2921, 10, -3 },
              { -23119, 10, -4 },
              { -19791, 10, -4 },
              { -24843, 10, -4 },
              { 38828, 10, -4 },
              { 5195, 10, -4 },
              { 24535, 10, -4 },
              { -9792, 10, -4 },
              { 2427, 10, -3 },
              { -23065, 10, -4 },
              { -33569, 10, -4 },
              { -19824, 10, -4 },
              { -20453, 10, -4 },
              { -1348, 10, -3 },
              { -2986, 10, -3 },
              { 44589, 10, -4 },
              { 46082, 10, -4 },
              { 33576, 10, -4 },
              { 41667, 10, -4 },
              { -30331, 10, -4 }
            },
            y {
              { 19799, 10, -4 },
              { -229, 10, -2 },
              { -7465, 10, -4 },
              { -1832, 10, -3 },
              { -9088, 10, -4 },
              { -5545, 10, -4 },
              { 5021, 10, -4 },
              { -2909, 10, -4 },
              { -1854, 10, -4 },
              { 13412, 10, -4 },
              { -13022, 10, -4 },
              { 3029, 10, -4 },
              { 17531, 10, -4 },
              { 19663, 10, -4 },
              { -9944, 10, -4 },
              { 12594, 10, -4 },
              { 5907, 10, -4 },
              { -7394, 10, -4 },
              { -4514, 10, -4 },
              { 818, 10, -3 },
              { 28403, 10, -4 },
              { 14632, 10, -4 },
              { 12891, 10, -4 },
              { 30578, 10, -4 },
              { 173, 10, -2 },
              { 15947, 10, -4 },
              { 7415, 10, -4 },
              { 16578, 10, -4 },
              { 20958, 10, -4 },
              { -12056, 10, -4 },
              { -23642, 10, -4 }
            },
            z {
              { 814, 10, -4 },
              { -6481, 10, -4 },
              { -9369, 10, -4 },
              { 10019, 10, -4 },
              { -6158, 10, -4 },
              { 4601, 10, -4 },
              { 1079, 10, -3 },
              { 6596, 10, -4 },
              { -3693, 10, -4 },
              { -2252, 10, -4 },
              { 452, 10, -4 },
              { -3228, 10, -4 },
              { 9679, 10, -4 },
              { -15125, 10, -4 },
              { -36, 10, -3 },
              { 3714, 10, -4 },
              { 21554, 10, -4 },
              { 15216, 10, -4 },
              { -14011, 10, -4 },
              { -11508, 10, -4 },
              { 1112, 10, -3 },
              { 8113, 10, -4 },
              { 19043, 10, -4 },
              { -14338, 10, -4 },
              { -2377, 10, -3 },
              { -17331, 10, -4 },
              { 11466, 10, -4 },
              { -3459, 10, -4 },
              { 8409, 10, -4 },
              { -2393, 10, -4 },
              { 12349, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "011C517300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 436608, 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 { 40653, 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 {
                  "11132069 177 18408042930864734041",
                  "11206711 2 18335976523748879245",
                  "12138202 97 18188762826075111477",
                  "12423570 1 11614173618326194288",
                  "12897270 3 18340484461472631532",
                  "12932764 1 18041564620380230224",
                  "13140716 1 17978228592765098714",
                  "13296908 3 18131633370364423100",
                  "13299463 15 18413105048038977368",
                  "13380535 21 18197508337077589747",
                  "13380535 239 18339644442830681927",
                  "14614273 12 18261664900703809317",
                  "15852999 172 17761732275085994577",
                  "16945 1 17821731658409716984",
                  "17357779 13 18267570472567829151",
                  "17844478 74 18339931514192107122",
                  "18186145 218 18342178822050353228",
                  "18511873 20 10303825292984654268",
                  "19868273 325 18408041814183870836",
                  "20525323 117 18410855447380449089",
                  "21501502 16 18339922589234384643",
                  "22721475 48 18411982489917436419",
                  "22802520 49 18200600172691813196",
                  "2334 1 18338794516116262211",
                  "23402539 116 18268416009968272046",
                  "23419403 2 14681516699916586259",
                  "23557571 272 18411136939875022308",
                  "23559900 14 18200876163818531334",
                  "2748010 2 18340756126628246984",
                  "353137 74 18259978288621570843",
                  "528886 8 18341331085310000624",
                  "8030462 33 17630307671708778281",
                  "81228 2 18261396624573042929"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 30466, 10, -2 },
                  { 539, 10, -2 },
                  { 229, 10, -2 },
                  { 109, 10, -2 },
                  { 282, 10, -2 },
                  { 3, 10, -2 },
                  { -7, 10, -2 },
                  { 8, 10, -2 },
                  { -67, 10, -2 },
                  { -87, 10, -2 },
                  { -17, 10, -2 },
                  { -27, 10, -2 },
                  { 23, 10, -2 },
                  { 54, 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 { 620653, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1809, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.07.16"
            },
            value ivec {
              1,
              2,
              6,
              3,
              5,
              4,
              7
            }
          }
        }
      }
    },
    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 -0.45",
          "10 0.23",
          "11 0.58",
          "12 0.28",
          "15 0.66",
          "2 -0.57",
          "3 -0.68",
          "30 0.4",
          "31 0.5",
          "4 -0.65",
          "5 -0.57",
          "6 -0.59",
          "7 0.44",
          "8 0.05",
          "9 0.36"
        }
      },
      {
        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 { 28, 10, -1 }
      },
      {
        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 {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 10 13 14 hydrophobe",
          "3 4 5 15 anion",
          "7 1 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 4,
      atom-chiral-def 3,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}