PC-Compounds ::= {
  {
    id {
      id cid 5284636
    },
    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 {
        o,
        o,
        o,
        n,
        n,
        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,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        16
      },
      aid2 {
        9,
        10,
        14,
        9,
        14,
        26,
        10,
        14,
        27,
        7,
        8,
        9,
        10,
        11,
        17,
        18,
        12,
        13,
        19,
        20,
        21,
        15,
        22,
        23,
        24,
        25,
        16,
        28,
        29,
        30,
        31,
        32
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 8,
        ltop 6,
        lbottom 13,
        right 12,
        rtop 22,
        rbottom 15,
        parity opposite,
        type planar
      }
    },
    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 {
              { 82, 10, -4 },
              { 4844, 10, -4 },
              { 3717, 10, -3 },
              { 18435, 10, -4 },
              { 20772, 10, -4 },
              { 188, 10, -4 },
              { -3303, 10, -4 },
              { -122, 10, -2 },
              { 6039, 10, -4 },
              { 8622, 10, -4 },
              { 9041, 10, -4 },
              { -24243, 10, -4 },
              { -9769, 10, -4 },
              { 26195, 10, -4 },
              { -37537, 10, -4 },
              { -44336, 10, -4 },
              { -10272, 10, -4 },
              { -7731, 10, -4 },
              { 13705, 10, -4 },
              { 16569, 10, -4 },
              { 6312, 10, -4 },
              { -2551, 10, -3 },
              { -3129, 10, -4 },
              { -5451, 10, -4 },
              { -19009, 10, -4 },
              { 22332, 10, -4 },
              { 26394, 10, -4 },
              { -36472, 10, -4 },
              { -43927, 10, -4 },
              { -54111, 10, -4 },
              { -38374, 10, -4 },
              { -45906, 10, -4 }
            },
            y {
              { -9171, 10, -4 },
              { 16468, 10, -4 },
              { -12968, 10, -4 },
              { -10844, 10, -4 },
              { 1681, 10, -4 },
              { 4381, 10, -4 },
              { 17199, 10, -4 },
              { -2101, 10, -4 },
              { -5678, 10, -4 },
              { 8196, 10, -4 },
              { 23362, 10, -4 },
              { 3696, 10, -4 },
              { -15137, 10, -4 },
              { -7742, 10, -4 },
              { -112, 10, -3 },
              { -10223, 10, -4 },
              { 15268, 10, -4 },
              { 24849, 10, -4 },
              { 16784, 10, -4 },
              { 26007, 10, -4 },
              { 32602, 10, -4 },
              { 1305, 10, -3 },
              { -13864, 10, -4 },
              { -2265, 10, -3 },
              { -19532, 10, -4 },
              { -17674, 10, -4 },
              { 411, 10, -3 },
              { -6315, 10, -4 },
              { 7565, 10, -4 },
              { -13403, 10, -4 },
              { -19208, 10, -4 },
              { -5076, 10, -4 }
            },
            z {
              { 21788, 10, -4 },
              { -18572, 10, -4 },
              { -4853, 10, -4 },
              { 8238, 10, -4 },
              { -11436, 10, -4 },
              { 1808, 10, -4 },
              { 9492, 10, -4 },
              { -371, 10, -3 },
              { 11575, 10, -4 },
              { -10248, 10, -4 },
              { 15722, 10, -4 },
              { -2068, 10, -4 },
              { -10772, 10, -4 },
              { -2827, 10, -4 },
              { -7121, 10, -4 },
              { 2984, 10, -4 },
              { 1776, 10, -3 },
              { 2974, 10, -4 },
              { 23118, 10, -4 },
              { 8233, 10, -4 },
              { 20941, 10, -4 },
              { 3262, 10, -4 },
              { -19375, 10, -4 },
              { -4093, 10, -4 },
              { -14639, 10, -4 },
              { 14676, 10, -4 },
              { -19546, 10, -4 },
              { -16702, 10, -4 },
              { -9123, 10, -4 },
              { -782, 10, -4 },
              { 4899, 10, -4 },
              { 12525, 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 "0050A31C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 348689, 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 { 45713, 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 {
                  "10219947 1 13758069692917905887",
                  "11578080 2 18044907148508777756",
                  "12423570 1 9429321783503384936",
                  "13024252 1 15793162293466810886",
                  "13380536 53 16128659621886896428",
                  "13705890 14 17894917342687555847",
                  "14344429 50 18202281454688001597",
                  "14817 1 12398872230702679136",
                  "16945 1 18187654561082433396",
                  "19010151 120 17968380039734757260",
                  "20233049 118 18341044108760011829",
                  "20339313 130 17703793651963498233",
                  "21296965 67 18202002096982357832",
                  "21501502 16 17057792182280199815",
                  "23402539 116 17560512898301792332",
                  "23419403 2 18196342923730762556",
                  "3060560 45 16805597118555109759",
                  "3250762 1 16881912128778614798",
                  "528886 8 17312819368435293872",
                  "7364860 26 17915731179426917561"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 3017, 10, -1 },
                  { 513, 10, -2 },
                  { 188, 10, -2 },
                  { 159, 10, -2 },
                  { 456, 10, -2 },
                  { 118, 10, -2 },
                  { -4, 10, -2 },
                  { -268, 10, -2 },
                  { -14, 10, -2 },
                  { -85, 10, -2 },
                  { -22, 10, -2 },
                  { -41, 10, -2 },
                  { 15, 10, -2 },
                  { 4, 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 { 620137, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1733, 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 "2012.02.08"
            },
            value ivec {
              1,
              18,
              10,
              2,
              9,
              8,
              12,
              3,
              13,
              16,
              6,
              17,
              4,
              11,
              15,
              7,
              5,
              14
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "16",
          "1 -0.57",
          "10 0.57",
          "12 -0.29",
          "13 0.14",
          "14 0.69",
          "15 0.14",
          "2 -0.57",
          "22 0.15",
          "26 0.37",
          "27 0.37",
          "3 -0.57",
          "4 -0.49",
          "5 -0.49",
          "6 0.26",
          "8 -0.28",
          "9 0.57"
        }
      },
      {
        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 { 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 {
          "9",
          "1 1 acceptor",
          "1 11 hydrophobe",
          "1 13 hydrophobe",
          "1 16 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "6 4 5 6 9 10 14 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}