PC-Compounds ::= {
  {
    id {
      id cid 69374203
    },
    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,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      element {
        i,
        f,
        f,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        19,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        30
      },
      aid2 {
        24,
        27,
        31,
        14,
        48,
        19,
        26,
        16,
        24,
        49,
        12,
        13,
        16,
        17,
        18,
        24,
        13,
        18,
        18,
        22,
        14,
        32,
        33,
        15,
        23,
        34,
        20,
        22,
        19,
        21,
        35,
        36,
        20,
        37,
        25,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        27,
        28,
        29,
        30,
        50,
        31,
        51,
        31,
        52
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 4,
        top 12,
        bottom 23,
        below 34,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 1,
        top 7,
        bottom 9,
        below 44,
        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,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { -47192, 10, -4 },
              { 49749, 10, -4 },
              { 6777, 10, -3 },
              { -26746, 10, -4 },
              { 31962, 10, -4 },
              { 15704, 10, -4 },
              { -60753, 10, -4 },
              { -3234, 10, -4 },
              { -40759, 10, -4 },
              { -22278, 10, -4 },
              { -20086, 10, -4 },
              { -12009, 10, -4 },
              { -9091, 10, -4 },
              { -1488, 10, -3 },
              { -962, 10, -4 },
              { 10277, 10, -4 },
              { -48807, 10, -4 },
              { -27026, 10, -4 },
              { 18567, 10, -4 },
              { 13145, 10, -4 },
              { -53312, 10, -4 },
              { -7026, 10, -4 },
              { -3434, 10, -4 },
              { -4714, 10, -3 },
              { -62149, 10, -4 },
              { 40864, 10, -4 },
              { 49828, 10, -4 },
              { 4099, 10, -3 },
              { 58915, 10, -4 },
              { 50075, 10, -4 },
              { 59039, 10, -4 },
              { -21305, 10, -4 },
              { -7526, 10, -4 },
              { -16705, 10, -4 },
              { -43364, 10, -4 },
              { -5766, 10, -3 },
              { 19016, 10, -4 },
              { -44626, 10, -4 },
              { -58814, 10, -4 },
              { -1441, 10, -4 },
              { -1717, 10, -4 },
              { -5868, 10, -4 },
              { 5861, 10, -4 },
              { -42219, 10, -4 },
              { -56824, 10, -4 },
              { -65133, 10, -4 },
              { -71223, 10, -4 },
              { -28498, 10, -4 },
              { -64853, 10, -4 },
              { 34143, 10, -4 },
              { 65891, 10, -4 },
              { 50191, 10, -4 }
            },
            y {
              { -33204, 10, -4 },
              { -12518, 10, -4 },
              { -15977, 10, -4 },
              { 36566, 10, -4 },
              { 6658, 10, -4 },
              { 28356, 10, -4 },
              { -25441, 10, -4 },
              { 15368, 10, -4 },
              { -12908, 10, -4 },
              { 1079, 10, -4 },
              { -22862, 10, -4 },
              { 26809, 10, -4 },
              { 2369, 10, -4 },
              { 28771, 10, -4 },
              { -868, 10, -3 },
              { 17334, 10, -4 },
              { -953, 10, -4 },
              { -11508, 10, -4 },
              { 5086, 10, -4 },
              { -7118, 10, -4 },
              { 4932, 10, -4 },
              { -21102, 10, -4 },
              { 36072, 10, -4 },
              { -26043, 10, -4 },
              { 17218, 10, -4 },
              { 1029, 10, -4 },
              { -8671, 10, -4 },
              { 4983, 10, -4 },
              { -14417, 10, -4 },
              { -764, 10, -4 },
              { -10465, 10, -4 },
              { 25342, 10, -4 },
              { 35881, 10, -4 },
              { 19263, 10, -4 },
              { 6539, 10, -4 },
              { -3334, 10, -4 },
              { -16094, 10, -4 },
              { 7706, 10, -4 },
              { -2579, 10, -4 },
              { -30295, 10, -4 },
              { 45903, 10, -4 },
              { 37887, 10, -4 },
              { 30322, 10, -4 },
              { -3321, 10, -3 },
              { 25154, 10, -4 },
              { 211, 10, -2 },
              { 14775, 10, -4 },
              { 3764, 10, -3 },
              { -33865, 10, -4 },
              { 12597, 10, -4 },
              { -21969, 10, -4 },
              { 2326, 10, -4 }
            },
            z {
              { 2265, 10, -3 },
              { -21996, 10, -4 },
              { 21637, 10, -4 },
              { 13084, 10, -4 },
              { -13365, 10, -4 },
              { -9192, 10, -4 },
              { -1722, 10, -4 },
              { -5376, 10, -4 },
              { 203, 10, -3 },
              { -1612, 10, -4 },
              { -2772, 10, -4 },
              { -3109, 10, -4 },
              { -4462, 10, -4 },
              { 11738, 10, -4 },
              { -6555, 10, -4 },
              { -8303, 10, -4 },
              { 4129, 10, -4 },
              { -933, 10, -4 },
              { -10464, 10, -4 },
              { -9602, 10, -4 },
              { -92, 10, -2 },
              { -558, 10, -3 },
              { 18631, 10, -4 },
              { 2595, 10, -4 },
              { -7544, 10, -4 },
              { -4671, 10, -4 },
              { -9161, 10, -4 },
              { 8706, 10, -4 },
              { -274, 10, -4 },
              { 17593, 10, -4 },
              { 13102, 10, -4 },
              { -8763, 10, -4 },
              { -7345, 10, -4 },
              { 16846, 10, -4 },
              { 10023, 10, -4 },
              { 10161, 10, -4 },
              { -1125, 10, -3 },
              { -15287, 10, -4 },
              { -14986, 10, -4 },
              { -7061, 10, -4 },
              { 14109, 10, -4 },
              { 29158, 10, -4 },
              { 18232, 10, -4 },
              { -4061, 10, -4 },
              { -2206, 10, -4 },
              { -17332, 10, -4 },
              { -1932, 10, -4 },
              { 22588, 10, -4 },
              { 874, 10, -4 },
              { 12348, 10, -4 },
              { -3768, 10, -4 },
              { 28003, 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 "042290FB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 842711, 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 { 6093, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "11456790 92 18337967770416025779",
                  "11646440 116 18273223001932954593",
                  "11796584 16 18040435503184316519",
                  "12166972 35 18114467863440317701",
                  "12236239 1 17822009817893299350",
                  "12403259 226 18051136088786839679",
                  "12422481 6 17845396417251890107",
                  "12596602 18 18186798106534455248",
                  "12788726 201 18340220673282100016",
                  "13140716 1 18197214956620456694",
                  "13383661 66 14276298269938091393",
                  "13782708 43 17823979150894288307",
                  "14178342 30 18269562632960825892",
                  "14705955 166 17917420991860782864",
                  "14955137 171 18340491191702598595",
                  "15131766 46 14979086195133227696",
                  "15183329 4 17749104495921484639",
                  "15420108 30 17760933935113484769",
                  "17980427 23 12679183847281577083",
                  "1979834 28 17916881204402991326",
                  "20642791 105 18409727327250399117",
                  "21033648 29 17417801796045430968",
                  "21703447 108 17118322637888670215",
                  "23522609 53 17096672957399616220",
                  "23559900 14 18271537476298354300",
                  "23845131 108 17552090502037577697",
                  "24893992 56 18334859438396595249",
                  "3004659 81 18260274079062084694",
                  "3472631 163 11167933706669780466",
                  "3886686 26 17617932535680035538",
                  "392239 28 17845938424745024353",
                  "5104073 3 18337683034841757681",
                  "59755656 215 18340771420827323527",
                  "6004065 56 17917136312859528893",
                  "7226269 152 18411981347646260541",
                  "7970288 3 17967525779715458474"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59195, 10, -2 },
                  { 1539, 10, -2 },
                  { 408, 10, -2 },
                  { 179, 10, -2 },
                  { 682, 10, -2 },
                  { 183, 10, -2 },
                  { 85, 10, -2 },
                  { -1098, 10, -2 },
                  { 295, 10, -2 },
                  { -53, 10, -1 },
                  { 228, 10, -2 },
                  { 112, 10, -2 },
                  { -16, 10, -2 },
                  { 61, 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 { 1237729, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3421, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              158,
              177,
              14,
              170,
              59,
              28,
              135,
              79,
              113,
              137,
              109,
              21,
              156,
              117,
              167,
              72,
              157,
              178,
              152,
              71,
              151,
              132,
              101,
              168,
              179,
              40,
              118,
              57,
              112,
              130,
              27,
              82,
              50,
              144,
              149,
              23,
              105,
              92,
              44,
              153,
              108,
              171,
              128,
              155,
              147,
              106,
              175,
              172,
              45,
              89,
              48,
              88,
              125,
              159,
              56,
              162,
              84,
              116,
              124,
              33,
              114,
              126,
              169,
              80,
              119,
              164,
              53,
              76,
              43,
              173,
              11,
              150,
              68,
              42,
              122,
              176,
              86,
              120,
              96,
              6,
              110,
              161,
              163,
              13,
              64,
              131,
              165,
              29,
              62,
              63,
              20,
              81,
              93,
              26,
              70,
              174,
              140,
              30,
              138,
              75,
              58,
              145,
              127,
              25,
              32,
              107,
              148,
              123,
              74,
              66,
              99,
              91,
              146,
              35,
              97,
              65,
              37,
              104,
              143,
              46,
              100,
              7,
              87,
              83,
              98,
              133,
              49,
              111,
              47,
              139,
              90,
              85,
              94,
              134,
              166,
              154,
              103,
              4,
              160,
              54,
              10,
              95,
              141,
              31,
              38,
              67,
              41,
              60,
              24,
              15,
              121,
              16,
              129,
              39,
              18,
              52,
              142,
              17,
              36,
              61,
              55,
              19,
              22,
              12,
              136,
              5,
              8,
              9,
              77,
              73,
              102,
              69,
              34,
              51,
              2,
              115,
              78,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.19",
          "10 -0.62",
          "11 -0.62",
          "12 0.3",
          "13 0.43",
          "14 0.28",
          "15 0.03",
          "16 0.62",
          "17 0.37",
          "18 0.72",
          "19 0.09",
          "2 -0.19",
          "20 -0.18",
          "22 0.16",
          "24 0.84",
          "26 0.08",
          "27 0.19",
          "28 -0.15",
          "29 -0.15",
          "3 -0.19",
          "30 -0.15",
          "31 0.19",
          "37 0.15",
          "4 -0.68",
          "40 0.15",
          "48 0.4",
          "49 0.4",
          "5 -0.16",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "6 -0.57",
          "7 -0.68",
          "8 -0.48",
          "9 -0.84"
        }
      },
      {
        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 { 8, 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 {
          "12",
          "1 1 hydrophobe",
          "1 25 hydrophobe",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 7 donor",
          "4 9 10 11 18 cation",
          "6 10 11 13 15 18 22 rings",
          "6 26 27 28 29 30 31 rings",
          "6 8 13 15 16 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}