PC-Compounds ::= {
  {
    id {
      id cid 69723075
    },
    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,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      element {
        p,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        4,
        5,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28
      },
      aid2 {
        3,
        4,
        6,
        20,
        13,
        55,
        56,
        21,
        10,
        14,
        33,
        13,
        15,
        45,
        21,
        27,
        52,
        11,
        13,
        29,
        12,
        30,
        31,
        17,
        18,
        32,
        16,
        34,
        35,
        19,
        21,
        36,
        20,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        22,
        46,
        47,
        48,
        49,
        23,
        24,
        25,
        50,
        26,
        51,
        28,
        53,
        28,
        54,
        57,
        58,
        59,
        60
      },
      order {
        single,
        single,
        double,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 7,
        top 13,
        bottom 11,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 8,
        top 19,
        bottom 21,
        below 36,
        parity clockwise,
        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,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60
        },
        conformers {
          {
            x {
              { 48677, 10, -4 },
              { -409, 10, -4 },
              { 62267, 10, -4 },
              { 374, 10, -2 },
              { 15161, 10, -4 },
              { 45765, 10, -4 },
              { 17199, 10, -4 },
              { -3523, 10, -4 },
              { 4278, 10, -4 },
              { 3274, 10, -4 },
              { -5729, 10, -4 },
              { -20709, 10, -4 },
              { -269, 10, -4 },
              { 2628, 10, -3 },
              { -7523, 10, -4 },
              { 40761, 10, -4 },
              { -22581, 10, -4 },
              { -29315, 10, -4 },
              { -16747, 10, -4 },
              { 50654, 10, -4 },
              { 5208, 10, -4 },
              { -31017, 10, -4 },
              { -35182, 10, -4 },
              { -40042, 10, -4 },
              { -4837, 10, -3 },
              { -53232, 10, -4 },
              { 15119, 10, -4 },
              { -57395, 10, -4 },
              { 2523, 10, -4 },
              { -4739, 10, -4 },
              { -2234, 10, -4 },
              { -24296, 10, -4 },
              { 19239, 10, -4 },
              { 24883, 10, -4 },
              { 24266, 10, -4 },
              { -12577, 10, -4 },
              { 42253, 10, -4 },
              { 42923, 10, -4 },
              { -18361, 10, -4 },
              { -3323, 10, -3 },
              { -17927, 10, -4 },
              { -26393, 10, -4 },
              { -39905, 10, -4 },
              { -28255, 10, -4 },
              { -246, 10, -3 },
              { -13012, 10, -4 },
              { -16685, 10, -4 },
              { 60776, 10, -4 },
              { 50004, 10, -4 },
              { -28271, 10, -4 },
              { -3691, 10, -3 },
              { -4484, 10, -4 },
              { -51615, 10, -4 },
              { -60258, 10, -4 },
              { 63861, 10, -4 },
              { 3421, 10, -3 },
              { 12953, 10, -4 },
              { 15585, 10, -4 },
              { 24637, 10, -4 },
              { -67665, 10, -4 }
            },
            y {
              { 5548, 10, -4 },
              { -7185, 10, -4 },
              { 10945, 10, -4 },
              { 8464, 10, -4 },
              { 20684, 10, -4 },
              { 10432, 10, -4 },
              { -24897, 10, -4 },
              { 745, 10, -4 },
              { 3161, 10, -3 },
              { -22306, 10, -4 },
              { -33711, 10, -4 },
              { -31968, 10, -4 },
              { -89, 10, -2 },
              { -17358, 10, -4 },
              { 14171, 10, -4 },
              { -20142, 10, -4 },
              { -31201, 10, -4 },
              { -43261, 10, -4 },
              { 20429, 10, -4 },
              { -12378, 10, -4 },
              { 2243, 10, -3 },
              { 15659, 10, -4 },
              { 434, 10, -3 },
              { 22568, 10, -4 },
              { -7, 10, -3 },
              { 18158, 10, -4 },
              { 40357, 10, -4 },
              { 6839, 10, -4 },
              { -21875, 10, -4 },
              { -34618, 10, -4 },
              { -43239, 10, -4 },
              { -22578, 10, -4 },
              { -3484, 10, -3 },
              { -20038, 10, -4 },
              { -6674, 10, -4 },
              { 13711, 10, -4 },
              { -17424, 10, -4 },
              { -30858, 10, -4 },
              { -4, 10, 0 },
              { -30739, 10, -4 },
              { -22297, 10, -4 },
              { -52956, 10, -4 },
              { -41629, 10, -4 },
              { -43804, 10, -4 },
              { -1419, 10, -4 },
              { 18447, 10, -4 },
              { 31372, 10, -4 },
              { -14786, 10, -4 },
              { -15503, 10, -4 },
              { -1055, 10, -4 },
              { 31385, 10, -4 },
              { 32557, 10, -4 },
              { -8874, 10, -4 },
              { 23533, 10, -4 },
              { 20612, 10, -4 },
              { 1765, 10, -3 },
              { 50361, 10, -4 },
              { 40651, 10, -4 },
              { 36836, 10, -4 },
              { 3405, 10, -4 }
            },
            z {
              { 6245, 10, -4 },
              { -20553, 10, -4 },
              { 12978, 10, -4 },
              { 17359, 10, -4 },
              { 303, 10, -3 },
              { -751, 10, -3 },
              { -5791, 10, -4 },
              { 1044, 10, -4 },
              { -14335, 10, -4 },
              { -2039, 10, -4 },
              { -7053, 10, -4 },
              { -3747, 10, -4 },
              { -8378, 10, -4 },
              { 2692, 10, -4 },
              { -2497, 10, -4 },
              { -1293, 10, -4 },
              { 11432, 10, -4 },
              { -943, 10, -3 },
              { 8027, 10, -4 },
              { 7308, 10, -4 },
              { -3968, 10, -4 },
              { 6857, 10, -4 },
              { 13863, 10, -4 },
              { -123, 10, -3 },
              { 12784, 10, -4 },
              { -2309, 10, -4 },
              { -18184, 10, -4 },
              { 4698, 10, -4 },
              { 8876, 10, -4 },
              { -17959, 10, -4 },
              { -2845, 10, -4 },
              { -8137, 10, -4 },
              { -4769, 10, -4 },
              { 13236, 10, -4 },
              { 1606, 10, -4 },
              { -12229, 10, -4 },
              { -11816, 10, -4 },
              { -388, 10, -4 },
              { 1641, 10, -3 },
              { 13971, 10, -4 },
              { 15716, 10, -4 },
              { -5256, 10, -4 },
              { -7169, 10, -4 },
              { -20315, 10, -4 },
              { 10912, 10, -4 },
              { 18166, 10, -4 },
              { 7062, 10, -4 },
              { 3862, 10, -4 },
              { 17786, 10, -4 },
              { 20273, 10, -4 },
              { -6758, 10, -4 },
              { -19382, 10, -4 },
              { 18253, 10, -4 },
              { -861, 10, -3 },
              { 1344, 10, -3 },
              { 18638, 10, -4 },
              { -14358, 10, -4 },
              { -29095, 10, -4 },
              { -14134, 10, -4 },
              { 3859, 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 "0427E3C300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 110272, 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 { 60933, 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 {
                  "10074138 170 18266435698779544778",
                  "10675989 125 17185034415145361853",
                  "1100329 8 18412265068637347589",
                  "12788726 201 17547302558173341493",
                  "13140716 1 18268711799543894793",
                  "13402501 40 18338799992188833458",
                  "14020679 6 17894917364178470579",
                  "140371 6 18122056774342557366",
                  "14787075 74 17774714260731173731",
                  "14790565 3 18269275668704615977",
                  "14866123 147 18412256268223640642",
                  "21033648 29 18199451204389855393",
                  "22113638 7 18409736127732964039",
                  "23227448 37 18342736312678536594",
                  "23558518 356 18046626986314579706",
                  "23559900 14 17473822823454827347",
                  "338550 245 18336833103235998620",
                  "392239 28 18197221343210608315",
                  "563151 97 17323246278000426724"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53579, 10, -2 },
                  { 1137, 10, -2 },
                  { 526, 10, -2 },
                  { 143, 10, -2 },
                  { 455, 10, -2 },
                  { 249, 10, -2 },
                  { 15, 10, -2 },
                  { -337, 10, -2 },
                  { -494, 10, -2 },
                  { -185, 10, -2 },
                  { 238, 10, -2 },
                  { 3, 10, -1 },
                  { -44, 10, -2 },
                  { -55, 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 { 1051321, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3222, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              24,
              54,
              21,
              77,
              59,
              115,
              12,
              37,
              81,
              95,
              33,
              48,
              92,
              74,
              109,
              103,
              43,
              94,
              67,
              45,
              18,
              87,
              23,
              25,
              80,
              72,
              32,
              83,
              40,
              106,
              110,
              82,
              30,
              116,
              27,
              105,
              97,
              114,
              38,
              10,
              104,
              111,
              98,
              63,
              34,
              68,
              89,
              29,
              99,
              71,
              69,
              46,
              42,
              73,
              70,
              107,
              31,
              11,
              113,
              90,
              56,
              84,
              61,
              47,
              118,
              79,
              58,
              51,
              101,
              2,
              39,
              41,
              112,
              7,
              57,
              20,
              108,
              26,
              52,
              85,
              78,
              28,
              66,
              86,
              14,
              75,
              50,
              36,
              49,
              9,
              88,
              17,
              117,
              22,
              64,
              96,
              102,
              55,
              76,
              5,
              65,
              3,
              13,
              6,
              15,
              44,
              16,
              100,
              53,
              4,
              8,
              93,
              62,
              91,
              60,
              35,
              19
            }
          }
        }
      }
    },
    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 1.24",
          "10 0.33",
          "13 0.57",
          "14 0.27",
          "15 0.36",
          "19 0.14",
          "2 -0.57",
          "21 0.57",
          "22 -0.14",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.3",
          "28 -0.15",
          "3 -0.77",
          "33 0.36",
          "4 -0.77",
          "45 0.37",
          "5 -0.57",
          "50 0.15",
          "51 0.15",
          "52 0.37",
          "53 0.15",
          "54 0.15",
          "55 0.5",
          "56 0.5",
          "6 -0.7",
          "60 0.15",
          "7 -0.9",
          "8 -0.73",
          "9 -0.73"
        }
      },
      {
        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 { 14, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "1 8 donor",
          "1 9 donor",
          "3 12 17 18 hydrophobe",
          "4 1 3 4 6 anion",
          "6 22 23 24 25 26 28 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}