PC-Compounds ::= {
  {
    id {
      id cid 68549819
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19
      },
      aid2 {
        5,
        6,
        11,
        33,
        20,
        34,
        20,
        7,
        9,
        8,
        21,
        22,
        10,
        15,
        12,
        13,
        11,
        23,
        14,
        24,
        14,
        16,
        25,
        17,
        26,
        27,
        19,
        28,
        18,
        29,
        18,
        30,
        31,
        20,
        32
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 15,
        ltop 7,
        lbottom 28,
        right 19,
        rtop 32,
        rbottom 20,
        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,
          33,
          34
        },
        conformers {
          {
            x {
              { -1357, 10, -4 },
              { -45533, 10, -4 },
              { 4859, 10, -4 },
              { 9399, 10, -4 },
              { -14254, 10, -4 },
              { 5885, 10, -4 },
              { -18394, 10, -4 },
              { 20403, 10, -4 },
              { -23375, 10, -4 },
              { -31652, 10, -4 },
              { -36634, 10, -4 },
              { 28967, 10, -4 },
              { 25333, 10, -4 },
              { -40772, 10, -4 },
              { -9061, 10, -4 },
              { 42465, 10, -4 },
              { 38831, 10, -4 },
              { 47395, 10, -4 },
              { -6048, 10, -4 },
              { 3542, 10, -4 },
              { 4589, 10, -4 },
              { 2131, 10, -4 },
              { -20201, 10, -4 },
              { -35102, 10, -4 },
              { 25241, 10, -4 },
              { 18751, 10, -4 },
              { -51089, 10, -4 },
              { -4187, 10, -4 },
              { 49133, 10, -4 },
              { 42669, 10, -4 },
              { 57902, 10, -4 },
              { -10617, 10, -4 },
              { -40972, 10, -4 },
              { 11158, 10, -4 }
            },
            y {
              { 11684, 10, -4 },
              { 2559, 10, -3 },
              { -4492, 10, -3 },
              { -37117, 10, -4 },
              { 8411, 10, -4 },
              { 19036, 10, -4 },
              { -49, 10, -2 },
              { 15335, 10, -4 },
              { 18657, 10, -4 },
              { -7964, 10, -4 },
              { 15593, 10, -4 },
              { 22502, 10, -4 },
              { 4727, 10, -4 },
              { 2282, 10, -4 },
              { -15778, 10, -4 },
              { 19059, 10, -4 },
              { 1285, 10, -4 },
              { 845, 10, -3 },
              { -257, 10, -2 },
              { -36231, 10, -4 },
              { 29768, 10, -4 },
              { 16988, 10, -4 },
              { 29043, 10, -4 },
              { -18268, 10, -4 },
              { 30773, 10, -4 },
              { -95, 10, -3 },
              { -165, 10, -4 },
              { -15355, 10, -4 },
              { 24634, 10, -4 },
              { -6981, 10, -4 },
              { 5767, 10, -4 },
              { -26239, 10, -4 },
              { 34144, 10, -4 },
              { -52149, 10, -4 }
            },
            z {
              { 6691, 10, -4 },
              { -4364, 10, -4 },
              { -9265, 10, -4 },
              { 11685, 10, -4 },
              { 3712, 10, -4 },
              { -3147, 10, -4 },
              { 3178, 10, -4 },
              { -2328, 10, -4 },
              { 1179, 10, -4 },
              { 108, 10, -4 },
              { -1888, 10, -4 },
              { 603, 10, -3 },
              { -9927, 10, -4 },
              { -2423, 10, -4 },
              { 5782, 10, -4 },
              { 6791, 10, -4 },
              { -9167, 10, -4 },
              { -806, 10, -4 },
              { -2866, 10, -4 },
              { 1028, 10, -4 },
              { -1289, 10, -4 },
              { -13267, 10, -4 },
              { 1677, 10, -4 },
              { -319, 10, -4 },
              { 12013, 10, -4 },
              { -16452, 10, -4 },
              { -4799, 10, -4 },
              { 15498, 10, -4 },
              { 13303, 10, -4 },
              { -15075, 10, -4 },
              { -21, 10, -3 },
              { -12695, 10, -4 },
              { -3574, 10, -4 },
              { -7188, 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 "0415FCBB00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 615125, 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 { 35577, 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 {
                  "10366900 7 17488753401429272496",
                  "11370993 70 18412543236568537100",
                  "12173636 292 18337668719536665229",
                  "12500047 106 18339641260724541712",
                  "12553582 1 16895688055997553498",
                  "12592029 89 18408611335874683187",
                  "12788726 201 17685217566052460682",
                  "138480 1 17834395618585132598",
                  "14251757 5 18049182226137641276",
                  "14844126 61 17977655743476549810",
                  "14955137 171 16756653118880726233",
                  "15006816 218 18339082566803934526",
                  "15042514 8 17975699703653510403",
                  "15375358 24 18272370918791693252",
                  "15664445 248 17336193663393700527",
                  "16752209 62 18337102496612098099",
                  "167882 2 18192425269384984317",
                  "19591789 44 18050009089062979339",
                  "20554085 129 18056733521288697633",
                  "20567600 347 18333453136089555011",
                  "212916 134 18341314665644980920",
                  "21665056 4 18336828718190531327",
                  "22849339 104 18122650476382572854",
                  "23366157 5 17970068833934695083",
                  "23402539 116 18341887519861922157",
                  "23559900 14 18272653446309827872",
                  "23728640 28 18265330805704634074",
                  "25147074 1 17986383401043841433",
                  "3298306 158 18338234860376130046",
                  "43471831 8 18408603647830598891",
                  "532947 4 18268714913563950574",
                  "5385378 56 18267029354065542313",
                  "59755656 215 18335138688015952029",
                  "6138700 20 18266464200846600022",
                  "69090 78 18340768246772677112",
                  "7364860 26 18194402182438163723",
                  "81228 2 17475793625170523643",
                  "9709674 26 18127415776841087100",
                  "9981440 41 18407758140500383971"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 38811, 10, -2 },
                  { 819, 10, -2 },
                  { 457, 10, -2 },
                  { 9, 10, -1 },
                  { 325, 10, -2 },
                  { 688, 10, -2 },
                  { 1, 10, -2 },
                  { -686, 10, -2 },
                  { 68, 10, -2 },
                  { -101, 10, -2 },
                  { -4, 10, -2 },
                  { 42, 10, -2 },
                  { 22, 10, -2 },
                  { 6, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 828519, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2151, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              27,
              11,
              24,
              29,
              7,
              1,
              22,
              12,
              8,
              20,
              19,
              30,
              9,
              14,
              26,
              25,
              23,
              18,
              3,
              16,
              13,
              17,
              4,
              5,
              21,
              28,
              6,
              15,
              31,
              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 {
          "32",
          "1 -0.36",
          "10 -0.15",
          "11 0.08",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.18",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.14",
          "2 -0.53",
          "20 0.71",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.65",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.45",
          "34 0.5",
          "4 -0.57",
          "5 0.08",
          "6 0.42",
          "7 0.03",
          "8 -0.14",
          "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 { 5, 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 {
          "7",
          "1 1 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 3 4 20 anion",
          "6 5 7 9 10 11 14 rings",
          "6 8 12 13 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}