PC-Compounds ::= {
  {
    id {
      id cid 49789486
    },
    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 {
        cl,
        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,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        19,
        13,
        25,
        17,
        27,
        23,
        28,
        16,
        8,
        11,
        31,
        14,
        16,
        32,
        10,
        10,
        13,
        15,
        12,
        12,
        16,
        29,
        18,
        17,
        20,
        19,
        30,
        22,
        21,
        33,
        21,
        24,
        34,
        35,
        23,
        36,
        24,
        37,
        26,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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 {
              { -69949, 10, -4 },
              { -31825, 10, -4 },
              { 27292, 10, -4 },
              { 72072, 10, -4 },
              { 1655, 10, -3 },
              { -11787, 10, -4 },
              { 17322, 10, -4 },
              { -24905, 10, -4 },
              { -37494, 10, -4 },
              { -25041, 10, -4 },
              { -37, 10, -2 },
              { -12113, 10, -4 },
              { -40535, 10, -4 },
              { 31231, 10, -4 },
              { -46588, 10, -4 },
              { 10556, 10, -4 },
              { 35936, 10, -4 },
              { -5267, 10, -3 },
              { -58723, 10, -4 },
              { 40249, 10, -4 },
              { -61764, 10, -4 },
              { 49661, 10, -4 },
              { 5868, 10, -3 },
              { 53974, 10, -4 },
              { -27109, 10, -4 },
              { -13246, 10, -4 },
              { 23199, 10, -4 },
              { 80726, 10, -4 },
              { -9453, 10, -4 },
              { -4426, 10, -3 },
              { -9054, 10, -4 },
              { 11602, 10, -4 },
              { -55229, 10, -4 },
              { 37414, 10, -4 },
              { -7119, 10, -3 },
              { 53344, 10, -4 },
              { 6043, 10, -3 },
              { -3393, 10, -3 },
              { -26676, 10, -4 },
              { -13408, 10, -4 },
              { -6308, 10, -4 },
              { -9366, 10, -4 },
              { 19142, 10, -4 },
              { 31639, 10, -4 },
              { 15383, 10, -4 },
              { 79532, 10, -4 },
              { 79509, 10, -4 },
              { 91004, 10, -4 }
            },
            y {
              { 11213, 10, -4 },
              { -14834, 10, -4 },
              { -19457, 10, -4 },
              { -4615, 10, -4 },
              { 25654, 10, -4 },
              { 25146, 10, -4 },
              { 4547, 10, -4 },
              { 22424, 10, -4 },
              { 3754, 10, -4 },
              { 10345, 10, -4 },
              { 15264, 10, -4 },
              { 5392, 10, -4 },
              { -8606, 10, -4 },
              { 211, 10, -3 },
              { 9883, 10, -4 },
              { 15734, 10, -4 },
              { -9853, 10, -4 },
              { -14835, 10, -4 },
              { 3652, 10, -4 },
              { 11812, 10, -4 },
              { -8708, 10, -4 },
              { -12112, 10, -4 },
              { -2411, 10, -4 },
              { 9553, 10, -4 },
              { -27704, 10, -4 },
              { -29821, 10, -4 },
              { -29254, 10, -4 },
              { 5728, 10, -4 },
              { -4018, 10, -4 },
              { 19511, 10, -4 },
              { 3398, 10, -3 },
              { -3053, 10, -4 },
              { -2442, 10, -3 },
              { 21331, 10, -4 },
              { -13671, 10, -4 },
              { -21427, 10, -4 },
              { 17506, 10, -4 },
              { -3534, 10, -3 },
              { -28582, 10, -4 },
              { -28999, 10, -4 },
              { -2219, 10, -3 },
              { -39676, 10, -4 },
              { -2454, 10, -3 },
              { -35701, 10, -4 },
              { -35401, 10, -4 },
              { 7435, 10, -4 },
              { 14923, 10, -4 },
              { 2292, 10, -4 }
            },
            z {
              { 22391, 10, -4 },
              { -1393, 10, -3 },
              { 11663, 10, -4 },
              { 502, 10, -3 },
              { -9445, 10, -4 },
              { -943, 10, -3 },
              { 778, 10, -4 },
              { -8363, 10, -4 },
              { 225, 10, -4 },
              { -2664, 10, -4 },
              { -4634, 10, -4 },
              { -112, 10, -4 },
              { -5483, 10, -4 },
              { 1912, 10, -4 },
              { 8844, 10, -4 },
              { -4619, 10, -4 },
              { 7328, 10, -4 },
              { -2571, 10, -4 },
              { 11758, 10, -4 },
              { -2459, 10, -4 },
              { 6051, 10, -4 },
              { 8372, 10, -4 },
              { 4002, 10, -4 },
              { -1413, 10, -4 },
              { -10013, 10, -4 },
              { -15713, 10, -4 },
              { 2144, 10, -4 },
              { 36, 10, -3 },
              { 4484, 10, -4 },
              { 13358, 10, -4 },
              { -13553, 10, -4 },
              { 4366, 10, -4 },
              { -7004, 10, -4 },
              { -6704, 10, -4 },
              { 8216, 10, -4 },
              { 12598, 10, -4 },
              { -4982, 10, -4 },
              { -13907, 10, -4 },
              { 916, 10, -4 },
              { -26631, 10, -4 },
              { -12073, 10, -4 },
              { -12984, 10, -4 },
              { -6863, 10, -4 },
              { -498, 10, -4 },
              { 6692, 10, -4 },
              { -10394, 10, -4 },
              { 6185, 10, -4 },
              { 1926, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02F7BA2E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 978924, 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 { 50749, 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 {
                  "10299344 5 18412266146653189504",
                  "11135926 11 18335974312199866238",
                  "11524674 6 17131832087923691743",
                  "12107183 9 18341058450020044313",
                  "12422481 6 18267873783543303275",
                  "12553582 1 18335966649418534047",
                  "12596602 18 17775284997075428065",
                  "12633257 1 17988643016990876805",
                  "14394314 77 18412827980184607089",
                  "14617045 38 18410857654999245202",
                  "14765038 42 18271813401565453435",
                  "14840074 17 18408323297903360767",
                  "14849402 71 18268993249542761904",
                  "15297060 5 17775288269962554074",
                  "15461852 350 16845566527147348333",
                  "15537594 2 18334573542490535410",
                  "15927050 60 17761218013647420564",
                  "16110190 28 18411420630880433559",
                  "17492 89 17971465196728076962",
                  "17780758 139 18202002131906832729",
                  "1813 80 17676498228691305053",
                  "20554085 129 16845298181995924761",
                  "21033648 29 14189289305772799003",
                  "21267235 1 18260553295207841224",
                  "21403212 168 18341619179786064065",
                  "21521721 280 18411701028511768176",
                  "21623969 137 17968105208977625419",
                  "21796203 349 18046095823562381321",
                  "23516275 137 18127717975004249354",
                  "23522609 53 18192461686049846732",
                  "23559900 14 18261944236776880541",
                  "351380 3 18261107486899824960",
                  "4325135 7 18333448746991310796",
                  "463206 1 18335421334706468018",
                  "5104073 3 18199476631112802929",
                  "5758199 1 18411701011231334248",
                  "6691757 9 17704078409155325867",
                  "7064713 232 18059853961442841539",
                  "7226269 152 17131839755178682697",
                  "9953998 17 18131062758284395504",
                  "999808 66 17821736039518933035"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53968, 10, -2 },
                  { 1894, 10, -2 },
                  { 291, 10, -2 },
                  { 129, 10, -2 },
                  { 1262, 10, -2 },
                  { 155, 10, -2 },
                  { -24, 10, -2 },
                  { -77, 10, -2 },
                  { -807, 10, -2 },
                  { -109, 10, -2 },
                  { 107, 10, -2 },
                  { -164, 10, -2 },
                  { 6, 10, -2 },
                  { -229, 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 { 1153566, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3017, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              39,
              44,
              27,
              14,
              23,
              29,
              19,
              16,
              42,
              35,
              9,
              7,
              41,
              15,
              24,
              12,
              30,
              34,
              4,
              43,
              17,
              38,
              13,
              26,
              10,
              5,
              33,
              22,
              37,
              32,
              31,
              2,
              11,
              20,
              6,
              40,
              25,
              21,
              3,
              36,
              28,
              8,
              18
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 -0.18",
          "10 0.23",
          "11 -0.24",
          "12 -0.15",
          "13 0.08",
          "14 0.12",
          "15 -0.15",
          "16 0.71",
          "17 0.08",
          "18 -0.15",
          "19 0.18",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.08",
          "24 -0.15",
          "25 0.28",
          "27 0.28",
          "28 0.28",
          "29 0.15",
          "3 -0.36",
          "30 0.15",
          "31 0.27",
          "32 0.37",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.36",
          "5 -0.57",
          "6 0.3",
          "7 -0.55",
          "8 -0.71",
          "9 0.05"
        }
      },
      {
        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 {
          "10",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "1 8 acceptor",
          "5 6 8 10 11 12 rings",
          "6 14 17 20 22 23 24 rings",
          "6 9 13 15 18 19 21 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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 7
    }
  }
}