PC-Compounds ::= {
  {
    id {
      id cid 70241402
    },
    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,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        11,
        19,
        12,
        34,
        13,
        15,
        37,
        15,
        16,
        40,
        16,
        23,
        29,
        19,
        28,
        30,
        12,
        13,
        15,
        16,
        31,
        14,
        17,
        18,
        21,
        32,
        22,
        33,
        20,
        24,
        25,
        23,
        35,
        23,
        36,
        26,
        38,
        27,
        39,
        28,
        41,
        28,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 1,
        top 13,
        bottom 12,
        below 15,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 11,
        bottom 16,
        below 31,
        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
        },
        conformers {
          {
            x {
              { 6408, 10, -4 },
              { 40614, 10, -4 },
              { 26823, 10, -4 },
              { 36973, 10, -4 },
              { 17583, 10, -4 },
              { 15146, 10, -4 },
              { 37827, 10, -4 },
              { -14143, 10, -4 },
              { 3735, 10, -4 },
              { -54002, 10, -4 },
              { 20302, 10, -4 },
              { 27174, 10, -4 },
              { 19832, 10, -4 },
              { 10857, 10, -4 },
              { 24483, 10, -4 },
              { 27664, 10, -4 },
              { 1057, 10, -4 },
              { 12253, 10, -4 },
              { -551, 10, -4 },
              { -14636, 10, -4 },
              { -7343, 10, -4 },
              { 3854, 10, -4 },
              { -5945, 10, -4 },
              { -21904, 10, -4 },
              { -20599, 10, -4 },
              { -35131, 10, -4 },
              { -33826, 10, -4 },
              { -41092, 10, -4 },
              { -2394, 10, -3 },
              { -59472, 10, -4 },
              { 227, 10, -2 },
              { -12, 10, -3 },
              { 19984, 10, -4 },
              { 45079, 10, -4 },
              { -14734, 10, -4 },
              { 5038, 10, -4 },
              { 3948, 10, -3 },
              { -1739, 10, -3 },
              { -15215, 10, -4 },
              { 15284, 10, -4 },
              { -4074, 10, -3 },
              { -37847, 10, -4 },
              { -29565, 10, -4 },
              { -19297, 10, -4 },
              { -31121, 10, -4 },
              { -59877, 10, -4 },
              { -5418, 10, -3 },
              { -69801, 10, -4 }
            },
            y {
              { 8003, 10, -4 },
              { 1351, 10, -3 },
              { -98, 10, -2 },
              { -2961, 10, -4 },
              { 4978, 10, -4 },
              { 3346, 10, -3 },
              { 34584, 10, -4 },
              { -51102, 10, -4 },
              { 9543, 10, -4 },
              { 23145, 10, -4 },
              { 4594, 10, -4 },
              { 16717, 10, -4 },
              { -8342, 10, -4 },
              { -19622, 10, -4 },
              { 2244, 10, -4 },
              { 29177, 10, -4 },
              { -23968, 10, -4 },
              { -25853, 10, -4 },
              { 1018, 10, -3 },
              { 13586, 10, -4 },
              { -34547, 10, -4 },
              { -36431, 10, -4 },
              { -40778, 10, -4 },
              { 21963, 10, -4 },
              { 842, 10, -3 },
              { 25175, 10, -4 },
              { 11632, 10, -4 },
              { 20009, 10, -4 },
              { -55035, 10, -4 },
              { 17518, 10, -4 },
              { 19863, 10, -4 },
              { -19207, 10, -4 },
              { -22995, 10, -4 },
              { 10419, 10, -4 },
              { -37414, 10, -4 },
              { -413, 10, -2 },
              { -4247, 10, -4 },
              { 26094, 10, -4 },
              { 1764, 10, -4 },
              { 41399, 10, -4 },
              { 31712, 10, -4 },
              { 7252, 10, -4 },
              { -63361, 10, -4 },
              { -58768, 10, -4 },
              { -46996, 10, -4 },
              { 6585, 10, -4 },
              { 21048, 10, -4 },
              { 21062, 10, -4 }
            },
            z {
              { 2238, 10, -4 },
              { -9603, 10, -4 },
              { -17999, 10, -4 },
              { 16104, 10, -4 },
              { 24615, 10, -4 },
              { 5444, 10, -4 },
              { 6546, 10, -4 },
              { 6103, 10, -4 },
              { -20574, 10, -4 },
              { 313, 10, -3 },
              { 407, 10, -4 },
              { -6247, 10, -4 },
              { -7958, 10, -4 },
              { -4244, 10, -4 },
              { 14869, 10, -4 },
              { 242, 10, -3 },
              { -13168, 10, -4 },
              { 8157, 10, -4 },
              { -9156, 10, -4 },
              { -5923, 10, -4 },
              { -9693, 10, -4 },
              { 11634, 10, -4 },
              { 2708, 10, -4 },
              { -14385, 10, -4 },
              { 558, 10, -3 },
              { -11342, 10, -4 },
              { 8623, 10, -4 },
              { 163, 10, -4 },
              { -3496, 10, -4 },
              { 15046, 10, -4 },
              { -15682, 10, -4 },
              { -22867, 10, -4 },
              { 1519, 10, -3 },
              { -1537, 10, -4 },
              { -17096, 10, -4 },
              { 21276, 10, -4 },
              { 255, 10, -2 },
              { -23367, 10, -4 },
              { 12278, 10, -4 },
              { 11204, 10, -4 },
              { -17965, 10, -4 },
              { 17695, 10, -4 },
              { 853, 10, -4 },
              { -12687, 10, -4 },
              { -544, 10, -3 },
              { 14515, 10, -4 },
              { 23963, 10, -4 },
              { 15848, 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 "042FCC7A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1051051, 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 { 71186, 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 {
                  "10006869 2 17186987134922121280",
                  "1100329 8 18410568453951342942",
                  "11135609 149 16607112983246038189",
                  "11421498 54 17693396446519948668",
                  "114674 6 17900833652170658995",
                  "11582403 64 15439252546995573012",
                  "12156800 1 17688909691591030437",
                  "12160290 23 17982140599396869093",
                  "12788726 201 17907562980563940275",
                  "13004483 165 17330544857648837752",
                  "13140716 1 18410007732563767325",
                  "13149001 5 18128561335024169190",
                  "13533116 47 17908427949256637593",
                  "13540713 4 17914910966145811908",
                  "13911987 19 17831616118047291310",
                  "14863182 85 18120657937610726182",
                  "15422964 175 17255951282669422574",
                  "17138139 8 17625777851960162159",
                  "20775530 9 17038948344182473963",
                  "2255824 54 18198622133751040965",
                  "23419403 2 16694479425511709356",
                  "23558518 356 18122340439667621556",
                  "23559900 14 17611188157087520821",
                  "238 59 18268161863546758211",
                  "23845131 108 18339918320559300585",
                  "283562 15 17470435696613712648",
                  "3178227 256 18265063435410812976",
                  "35225 105 17843962782790621667",
                  "5309563 4 17762898767282782471",
                  "57527573 199 17416942059230478816",
                  "613672 6 16965749457127668551",
                  "6442390 28 18410018757897680045",
                  "653340 110 18195815291577817635",
                  "7399639 24 18261393313254127773",
                  "81228 2 17759237788393441556",
                  "9777508 108 18268153243478900945"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55869, 10, -2 },
                  { 758, 10, -2 },
                  { 667, 10, -2 },
                  { 166, 10, -2 },
                  { 1365, 10, -2 },
                  { 1078, 10, -2 },
                  { 16, 10, -2 },
                  { -721, 10, -2 },
                  { 227, 10, -2 },
                  { -23, 10, -1 },
                  { 24, 10, -2 },
                  { -34, 10, -2 },
                  { -25, 10, -2 },
                  { 37, 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 { 1203122, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3046, 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,
              18,
              47,
              44,
              62,
              57,
              90,
              66,
              33,
              83,
              41,
              40,
              25,
              52,
              54,
              60,
              82,
              79,
              13,
              46,
              12,
              73,
              38,
              78,
              20,
              89,
              6,
              68,
              71,
              58,
              11,
              85,
              34,
              45,
              28,
              70,
              42,
              86,
              37,
              59,
              49,
              36,
              17,
              15,
              61,
              43,
              64,
              88,
              16,
              77,
              84,
              22,
              76,
              7,
              51,
              9,
              23,
              14,
              39,
              69,
              74,
              56,
              29,
              87,
              24,
              27,
              65,
              19,
              21,
              8,
              48,
              26,
              80,
              30,
              53,
              50,
              5,
              63,
              3,
              67,
              4,
              75,
              10,
              35,
              32,
              31,
              2,
              81,
              72,
              55
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "41",
          "1 -0.43",
          "10 -0.36",
          "11 0.4",
          "12 0.34",
          "13 0.42",
          "14 0.09",
          "15 0.66",
          "16 0.66",
          "17 -0.15",
          "18 -0.15",
          "19 0.63",
          "2 -0.68",
          "20 0.09",
          "21 -0.15",
          "22 -0.15",
          "23 0.08",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.08",
          "29 0.28",
          "3 -0.57",
          "30 0.28",
          "32 0.15",
          "33 0.15",
          "34 0.4",
          "35 0.15",
          "36 0.15",
          "37 0.5",
          "38 0.15",
          "39 0.15",
          "4 -0.65",
          "40 0.5",
          "41 0.15",
          "42 0.15",
          "5 -0.57",
          "6 -0.65",
          "7 -0.57",
          "8 -0.36",
          "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 { 1, 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 {
          "14",
          "1 10 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "3 4 5 15 anion",
          "3 6 7 16 anion",
          "6 14 17 18 21 22 23 rings",
          "6 20 24 25 26 27 28 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 2,
      atom-chiral-def 1,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}