PC-Compounds ::= {
  {
    id {
      id cid 16086368
    },
    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
      },
      element {
        br,
        o,
        o,
        n,
        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,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        16
      },
      aid2 {
        14,
        11,
        15,
        12,
        16,
        10,
        25,
        26,
        6,
        7,
        10,
        17,
        8,
        18,
        19,
        9,
        11,
        9,
        20,
        21,
        12,
        22,
        23,
        13,
        14,
        14,
        24,
        27,
        28,
        29,
        30,
        31,
        32
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 10,
        below 17,
        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
        },
        conformers {
          {
            x {
              { 38483, 10, -4 },
              { -11869, 10, -4 },
              { 25, 10, -1 },
              { -41477, 10, -4 },
              { -20871, 10, -4 },
              { -18019, 10, -4 },
              { -6906, 10, -4 },
              { -4153, 10, -4 },
              { 2529, 10, -4 },
              { -28175, 10, -4 },
              { -2962, 10, -4 },
              { 16057, 10, -4 },
              { 10671, 10, -4 },
              { 20112, 10, -4 },
              { -6642, 10, -4 },
              { 28221, 10, -4 },
              { -265, 10, -2 },
              { -17593, 10, -4 },
              { -25682, 10, -4 },
              { 932, 10, -4 },
              { -4888, 10, -4 },
              { -28679, 10, -4 },
              { -2272, 10, -3 },
              { 14554, 10, -4 },
              { -46812, 10, -4 },
              { -46374, 10, -4 },
              { -15175, 10, -4 },
              { -2, 10, -2 },
              { -1686, 10, -4 },
              { 36536, 10, -4 },
              { 19651, 10, -4 },
              { 31267, 10, -4 }
            },
            y {
              { -11253, 10, -4 },
              { -24704, 10, -4 },
              { 16688, 10, -4 },
              { 9552, 10, -4 },
              { 4099, 10, -4 },
              { 18229, 10, -4 },
              { -128, 10, -3 },
              { 22375, 10, -4 },
              { 9066, 10, -4 },
              { 4432, 10, -4 },
              { -14469, 10, -4 },
              { 6448, 10, -4 },
              { -1721, 10, -3 },
              { -6825, 10, -4 },
              { -37889, 10, -4 },
              { 22741, 10, -4 },
              { -171, 10, -3 },
              { 17652, 10, -4 },
              { 25659, 10, -4 },
              { 28923, 10, -4 },
              { 27287, 10, -4 },
              { -567, 10, -3 },
              { 10561, 10, -4 },
              { -27275, 10, -4 },
              { 3723, 10, -4 },
              { 9173, 10, -4 },
              { -44752, 10, -4 },
              { -4078, 10, -3 },
              { -39048, 10, -4 },
              { 2966, 10, -3 },
              { 28401, 10, -4 },
              { 15258, 10, -4 }
            },
            z {
              { -1534, 10, -4 },
              { 1063, 10, -4 },
              { 1879, 10, -4 },
              { -7783, 10, -4 },
              { 4099, 10, -4 },
              { 9626, 10, -4 },
              { 2756, 10, -4 },
              { 4459, 10, -4 },
              { 3067, 10, -4 },
              { -927, 10, -3 },
              { 1176, 10, -4 },
              { 1692, 10, -4 },
              { -102, 10, -4 },
              { 147, 10, -4 },
              { -636, 10, -4 },
              { -10641, 10, -4 },
              { 1151, 10, -3 },
              { 20601, 10, -4 },
              { 7208, 10, -4 },
              { 11591, 10, -4 },
              { -5296, 10, -4 },
              { -13506, 10, -4 },
              { -16546, 10, -4 },
              { -1303, 10, -4 },
              { -1349, 10, -4 },
              { -1671, 10, -3 },
              { -591, 10, -4 },
              { 7738, 10, -4 },
              { -10335, 10, -4 },
              { -9046, 10, -4 },
              { -14414, 10, -4 },
              { -18024, 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 "00F5756000000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 586742, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35603, 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 {
                  "10756046 5 18336835311418972806",
                  "10967382 1 18267306439179156482",
                  "11680986 33 18412543245480179714",
                  "12138202 97 18264205983755175341",
                  "12423570 1 14301047481561498786",
                  "13140716 1 18411704330734859834",
                  "13380535 21 18266754656187904658",
                  "13380535 76 18342453742643115594",
                  "13583140 156 17240199945530961000",
                  "14178342 30 17837762331694720504",
                  "14614273 12 17974568301539737308",
                  "14911166 2 18338518543319601566",
                  "14993402 34 18264491698270892886",
                  "15219459 52 18410013213073626444",
                  "15490181 8 18270133317770240162",
                  "16945 1 18339089181106188042",
                  "18186145 218 18336536136665880805",
                  "193761 8 18267307714921560970",
                  "19591789 44 18338802316099047427",
                  "20510252 161 17693948801042784688",
                  "20645476 183 18188216497476346726",
                  "21160774 45 18194411223628918195",
                  "21501502 16 18266464385313584394",
                  "22802520 49 17914923012985212444",
                  "2334 1 18195530522108028626",
                  "23388829 49 18125434207415708713",
                  "23402539 116 18199171915572103126",
                  "23419403 2 15750542061451559914",
                  "23552423 10 18125159325546165153",
                  "23559900 14 18200037386654888188",
                  "23598291 2 17410211707858785399",
                  "25 1 18190735333050942885",
                  "2748010 2 18268998759457352586",
                  "3060560 45 18264479598899737991",
                  "352729 6 18412833485963343746",
                  "43471831 8 18050566240261892450",
                  "54173680 148 18339645645780733970",
                  "7364860 26 17333372298870626922",
                  "74978 22 18409453604805111126",
                  "81228 2 17903358448136293987"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 3185, 10, -1 },
                  { 514, 10, -2 },
                  { 342, 10, -2 },
                  { 87, 10, -2 },
                  { 8, 10, -2 },
                  { 247, 10, -2 },
                  { 1, 10, -1 },
                  { -146, 10, -2 },
                  { 137, 10, -2 },
                  { 43, 10, -2 },
                  { 1, 10, -1 },
                  { -25, 10, -2 },
                  { -33, 10, -2 },
                  { -45, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 65978, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1886, 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 "2010.05.05"
            },
            value ivec {
              3,
              4,
              11,
              9,
              8,
              1,
              5,
              12,
              6,
              10,
              7,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "18",
          "1 -0.11",
          "10 0.27",
          "11 0.08",
          "12 0.08",
          "13 -0.15",
          "14 0.11",
          "15 0.28",
          "16 0.28",
          "2 -0.36",
          "24 0.15",
          "25 0.36",
          "26 0.36",
          "3 -0.36",
          "4 -0.99",
          "5 0.14",
          "7 -0.14",
          "8 0.14",
          "9 -0.14"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 36, 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 {
          "7",
          "1 1 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "5 5 6 7 8 9 rings",
          "6 7 9 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      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 1
    }
  }
}