PC-Compounds ::= {
  {
    id {
      id cid 69707947
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        8,
        13,
        12,
        29,
        48,
        29,
        6,
        7,
        10,
        8,
        11,
        9,
        12,
        9,
        30,
        16,
        31,
        17,
        32,
        15,
        14,
        33,
        34,
        18,
        19,
        20,
        21,
        17,
        35,
        36,
        22,
        23,
        24,
        37,
        26,
        38,
        27,
        39,
        25,
        40,
        41,
        42,
        43,
        25,
        44,
        45,
        28,
        46,
        28,
        47,
        29
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -25259, 10, -4 },
              { 27373, 10, -4 },
              { 50766, 10, -4 },
              { 65812, 10, -4 },
              { -26, 10, -4 },
              { -13295, 10, -4 },
              { 7471, 10, -4 },
              { -1403, 10, -3 },
              { -93, 10, -3 },
              { 4243, 10, -4 },
              { -228, 10, -2 },
              { 21615, 10, -4 },
              { -24215, 10, -4 },
              { -37871, 10, -4 },
              { 30462, 10, -4 },
              { -4753, 10, -4 },
              { -18705, 10, -4 },
              { -4403, 10, -3 },
              { -44415, 10, -4 },
              { 27147, 10, -4 },
              { 41977, 10, -4 },
              { -56731, 10, -4 },
              { -37219, 10, -4 },
              { -57117, 10, -4 },
              { -63274, 10, -4 },
              { 35348, 10, -4 },
              { 50179, 10, -4 },
              { 46864, 10, -4 },
              { 55419, 10, -4 },
              { 206, 10, -3 },
              { 14712, 10, -4 },
              { -33246, 10, -4 },
              { -17428, 10, -4 },
              { -20043, 10, -4 },
              { -1905, 10, -4 },
              { -25771, 10, -4 },
              { -39768, 10, -4 },
              { 18442, 10, -4 },
              { 44698, 10, -4 },
              { -61674, 10, -4 },
              { -27955, 10, -4 },
              { -35014, 10, -4 },
              { -4351, 10, -3 },
              { -62216, 10, -4 },
              { -73164, 10, -4 },
              { 32436, 10, -4 },
              { 591, 10, -2 },
              { 56606, 10, -4 }
            },
            y {
              { 2811, 10, -4 },
              { 27058, 10, -4 },
              { -36762, 10, -4 },
              { -31368, 10, -4 },
              { 27585, 10, -4 },
              { 236, 10, -2 },
              { 16643, 10, -4 },
              { 10139, 10, -4 },
              { 5764, 10, -4 },
              { 40681, 10, -4 },
              { 33525, 10, -4 },
              { 16786, 10, -4 },
              { -11133, 10, -4 },
              { -17328, 10, -4 },
              { 4848, 10, -4 },
              { 49996, 10, -4 },
              { 46176, 10, -4 },
              { -20075, 10, -4 },
              { -20341, 10, -4 },
              { -4386, 10, -4 },
              { 3026, 10, -4 },
              { -25838, 10, -4 },
              { -16947, 10, -4 },
              { -26101, 10, -4 },
              { -28848, 10, -4 },
              { -1544, 10, -3 },
              { -8028, 10, -4 },
              { -1726, 10, -3 },
              { -28779, 10, -4 },
              { -4221, 10, -4 },
              { 43178, 10, -4 },
              { 30824, 10, -4 },
              { -16241, 10, -4 },
              { -12195, 10, -4 },
              { 60273, 10, -4 },
              { 53881, 10, -4 },
              { -18243, 10, -4 },
              { -3091, 10, -4 },
              { 10075, 10, -4 },
              { -28048, 10, -4 },
              { -22694, 10, -4 },
              { -6256, 10, -4 },
              { -19523, 10, -4 },
              { -28441, 10, -4 },
              { -33332, 10, -4 },
              { -22342, 10, -4 },
              { -9274, 10, -4 },
              { -44498, 10, -4 }
            },
            z {
              { -1138, 10, -4 },
              { -9979, 10, -4 },
              { 13551, 10, -4 },
              { -261, 10, -3 },
              { 214, 10, -4 },
              { 1514, 10, -4 },
              { -3463, 10, -4 },
              { -1362, 10, -4 },
              { -4497, 10, -4 },
              { 2435, 10, -4 },
              { 5291, 10, -4 },
              { -5759, 10, -4 },
              { -4412, 10, -4 },
              { -387, 10, -3 },
              { -3324, 10, -4 },
              { 5994, 10, -4 },
              { 7437, 10, -4 },
              { 8339, 10, -4 },
              { -15815, 10, -4 },
              { 6591, 10, -4 },
              { -10982, 10, -4 },
              { 8605, 10, -4 },
              { 21257, 10, -4 },
              { -15551, 10, -4 },
              { -334, 10, -3 },
              { 8851, 10, -4 },
              { -8723, 10, -4 },
              { 1193, 10, -4 },
              { 3552, 10, -4 },
              { -7388, 10, -4 },
              { 1435, 10, -4 },
              { 6413, 10, -4 },
              { 2527, 10, -4 },
              { -14511, 10, -4 },
              { 7892, 10, -4 },
              { 10325, 10, -4 },
              { -25413, 10, -4 },
              { 12955, 10, -4 },
              { -18793, 10, -4 },
              { 18028, 10, -4 },
              { 2225, 10, -3 },
              { 22036, 10, -4 },
              { 29852, 10, -4 },
              { -2485, 10, -3 },
              { -3135, 10, -4 },
              { 16719, 10, -4 },
              { -14805, 10, -4 },
              { 15061, 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 "0427A8AB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 888391, 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 { 50906, 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 {
                  "10411042 1 18412261752907037303",
                  "10622 236 18261670368598415314",
                  "11135609 149 18054479638932435717",
                  "117089 54 18267313032398185126",
                  "11763715 3 18265354896292703164",
                  "11991303 11 18044658594867666205",
                  "12107183 9 18200048334530930521",
                  "12342043 65 17388835351270134851",
                  "12422481 6 17346608451932096327",
                  "12760667 363 18408323285187594967",
                  "12788726 201 18410023130200728798",
                  "13533116 47 18122347054492230995",
                  "13540713 5 18263943089319391988",
                  "1361 87 17822021933569546986",
                  "13631057 29 18410017641733788460",
                  "13757389 114 17906183858424017204",
                  "13911852 28 18411699928461926855",
                  "13955234 65 17837209642845605857",
                  "14844126 61 18339922589360784035",
                  "14866123 147 18267023852169770337",
                  "14904385 45 18334583472819005579",
                  "14910700 183 17838884186354858864",
                  "15042514 8 18339646625038571593",
                  "15250474 111 18046341934406143122",
                  "16992752 21 18411991247957101214",
                  "17492 89 18410575063868834940",
                  "1813 80 18129674109199640477",
                  "19301679 30 18341061735316740399",
                  "19311894 1 17975413517139568490",
                  "19315092 285 17774441701806039266",
                  "19319366 153 17976546340465368204",
                  "20775438 99 17761473082532536755",
                  "21133410 58 18125423444972451679",
                  "21478907 32 18411700993534733941",
                  "21703447 108 18341043120949396912",
                  "22033318 11 17983613881592641547",
                  "23569914 152 18051936348668982111",
                  "314194 84 18266181823509700927",
                  "345986 75 17916596465424728281",
                  "46194498 28 17241601904296977423",
                  "463206 1 18264771149923043823",
                  "5309563 4 18411699893812466767",
                  "5912855 24 18338526235775015464",
                  "6058803 2 18190760647937112068",
                  "613672 6 18263072370003024514",
                  "6201320 77 17387725819293688595",
                  "6691757 9 17911236113979179424",
                  "6697151 62 18198888383933558495",
                  "6700243 42 17772502047863379524",
                  "70251023 43 18335985358317421576",
                  "7970288 3 18411133666693802534",
                  "79837 15 17838062507038496753"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 56835, 10, -2 },
                  { 1436, 10, -2 },
                  { 661, 10, -2 },
                  { 128, 10, -2 },
                  { 54, 10, -2 },
                  { 733, 10, -2 },
                  { -15, 10, -2 },
                  { -2472, 10, -2 },
                  { 99, 10, -2 },
                  { -24, 10, -2 },
                  { -163, 10, -2 },
                  { 99, 10, -2 },
                  { -8, 10, -1 },
                  { -204, 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 { 1259704, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3032, 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,
              75,
              67,
              48,
              11,
              32,
              72,
              42,
              45,
              99,
              85,
              97,
              82,
              74,
              68,
              6,
              87,
              50,
              84,
              69,
              46,
              76,
              79,
              65,
              77,
              37,
              103,
              89,
              88,
              93,
              23,
              78,
              73,
              36,
              14,
              51,
              29,
              35,
              81,
              34,
              47,
              18,
              20,
              83,
              60,
              43,
              33,
              25,
              39,
              8,
              95,
              101,
              66,
              61,
              38,
              58,
              44,
              98,
              90,
              94,
              21,
              92,
              4,
              86,
              17,
              24,
              5,
              26,
              9,
              102,
              91,
              57,
              28,
              2,
              55,
              70,
              71,
              40,
              53,
              10,
              80,
              7,
              41,
              96,
              64,
              16,
              49,
              12,
              56,
              59,
              15,
              62,
              63,
              30,
              52,
              22,
              13,
              31,
              27,
              100,
              3,
              54,
              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 {
          "43",
          "1 -0.34",
          "10 -0.18",
          "11 -0.11",
          "12 0.57",
          "13 0.42",
          "14 -0.14",
          "15 0.09",
          "16 -0.15",
          "17 -0.15",
          "18 -0.14",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.14",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.09",
          "29 0.63",
          "3 -0.65",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.5",
          "5 0.33",
          "6 -0.2",
          "7 -0.24",
          "8 0.06",
          "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 { 6, 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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "3 3 4 29 anion",
          "5 5 6 7 8 9 rings",
          "6 14 18 19 22 24 25 rings",
          "6 15 20 21 26 27 28 rings",
          "6 5 6 10 11 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}