PC-Compounds ::= {
  {
    id {
      id cid 14440697
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        17,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        27
      },
      aid2 {
        18,
        19,
        8,
        39,
        16,
        19,
        26,
        43,
        10,
        12,
        16,
        15,
        23,
        9,
        17,
        19,
        11,
        13,
        13,
        15,
        16,
        18,
        14,
        28,
        29,
        30,
        15,
        20,
        22,
        31,
        32,
        33,
        34,
        21,
        35,
        23,
        24,
        36,
        37,
        38,
        25,
        26,
        40,
        27,
        41,
        27,
        42
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 2,
        top 9,
        bottom 17,
        below 19,
        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
        },
        conformers {
          {
            x {
              { 5125, 10, -3 },
              { 31962, 10, -4 },
              { 1955, 10, -3 },
              { 56434, 10, -4 },
              { -75516, 10, -4 },
              { 3918, 10, -4 },
              { -20266, 10, -4 },
              { 35436, 10, -4 },
              { 2451, 10, -3 },
              { 985, 10, -4 },
              { 27627, 10, -4 },
              { -8437, 10, -4 },
              { 10613, 10, -4 },
              { -1908, 10, -3 },
              { -13494, 10, -4 },
              { 16787, 10, -4 },
              { 38198, 10, -4 },
              { 41815, 10, -4 },
              { 48465, 10, -4 },
              { -32781, 10, -4 },
              { -40416, 10, -4 },
              { 49444, 10, -4 },
              { -33713, 10, -4 },
              { -54445, 10, -4 },
              { -41482, 10, -4 },
              { -61924, 10, -4 },
              { -5544, 10, -3 },
              { -8585, 10, -4 },
              { -8607, 10, -4 },
              { 8265, 10, -4 },
              { 29231, 10, -4 },
              { 40817, 10, -4 },
              { 43141, 10, -4 },
              { 44764, 10, -4 },
              { -3748, 10, -3 },
              { 47923, 10, -4 },
              { 59181, 10, -4 },
              { 50129, 10, -4 },
              { 28511, 10, -4 },
              { -59536, 10, -4 },
              { -36672, 10, -4 },
              { -61171, 10, -4 },
              { -78295, 10, -4 }
            },
            y {
              { 6672, 10, -4 },
              { -2282, 10, -3 },
              { 34066, 10, -4 },
              { -1371, 10, -3 },
              { -6623, 10, -4 },
              { 17066, 10, -4 },
              { -9539, 10, -4 },
              { -1173, 10, -3 },
              { -1397, 10, -4 },
              { 3545, 10, -4 },
              { 11666, 10, -4 },
              { 2516, 10, -3 },
              { -57, 10, -2 },
              { 147, 10, -2 },
              { 2012, 10, -4 },
              { 22116, 10, -4 },
              { -17178, 10, -4 },
              { 16194, 10, -4 },
              { -6428, 10, -4 },
              { 15829, 10, -4 },
              { 4051, 10, -4 },
              { -2734, 10, -3 },
              { -8497, 10, -4 },
              { 4546, 10, -4 },
              { -2002, 10, -3 },
              { -7183, 10, -4 },
              { -19459, 10, -4 },
              { 318, 10, -2 },
              { 30925, 10, -4 },
              { -16276, 10, -4 },
              { -22079, 10, -4 },
              { -9091, 10, -4 },
              { 25318, 10, -4 },
              { 18412, 10, -4 },
              { 25606, 10, -4 },
              { -35351, 10, -4 },
              { -22696, 10, -4 },
              { -32092, 10, -4 },
              { -30069, 10, -4 },
              { 14157, 10, -4 },
              { -29775, 10, -4 },
              { -28682, 10, -4 },
              { 2687, 10, -4 }
            },
            z {
              { -4154, 10, -4 },
              { -8547, 10, -4 },
              { 1866, 10, -4 },
              { -11984, 10, -4 },
              { -437, 10, -4 },
              { 733, 10, -4 },
              { -578, 10, -4 },
              { -222, 10, -4 },
              { -141, 10, -4 },
              { 58, 10, -4 },
              { 643, 10, -4 },
              { 1117, 10, -4 },
              { -338, 10, -4 },
              { 593, 10, -4 },
              { -19, 10, -4 },
              { 113, 10, -3 },
              { 13794, 10, -4 },
              { 1228, 10, -4 },
              { -6092, 10, -4 },
              { 643, 10, -4 },
              { 74, 10, -4 },
              { 13642, 10, -4 },
              { -528, 10, -4 },
              { 99, 10, -4 },
              { -1075, 10, -4 },
              { -459, 10, -4 },
              { -1045, 10, -4 },
              { -7576, 10, -4 },
              { 10413, 10, -4 },
              { -729, 10, -4 },
              { 17805, 10, -4 },
              { 20733, 10, -4 },
              { -4678, 10, -4 },
              { 11537, 10, -4 },
              { 1117, 10, -4 },
              { 6351, 10, -4 },
              { 11814, 10, -4 },
              { 23496, 10, -4 },
              { -3074, 10, -4 },
              { 558, 10, -4 },
              { -1542, 10, -4 },
              { -1485, 10, -4 },
              { 6, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00DC58F900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 820879, 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 { 61147, 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 18338797789646102786",
                  "10622 236 17172066332794981242",
                  "117089 54 17984152457027720950",
                  "11963148 33 18263637540550138986",
                  "12107183 9 18195812856310515545",
                  "12166972 35 18040438780275986501",
                  "12236239 1 18040435452071807971",
                  "12403259 226 18335975398410172317",
                  "12516196 113 18272931626349809697",
                  "12553582 1 18342446033219199574",
                  "13140716 1 18268702806499529696",
                  "13402501 40 18411985771125140879",
                  "13533116 47 18334853930966958531",
                  "13685833 64 18410016555043544483",
                  "14341114 176 18341336664588549441",
                  "14347332 77 18260823744264888385",
                  "15183329 4 18411700968165531915",
                  "15196674 1 18411700989234407297",
                  "15352361 1 18411983559301015549",
                  "15927050 60 17767401658219528292",
                  "17349148 13 17846500331226548709",
                  "17492 89 18122060910596315482",
                  "17844677 252 18341620312887524089",
                  "17857418 61 18411135844610642075",
                  "1813 80 17530962501282931437",
                  "18222031 100 18343584023347969994",
                  "18681886 176 18343302579047856102",
                  "1979834 28 17632295657625633590",
                  "20028762 73 18273493468381809607",
                  "20645477 70 18411138064992689652",
                  "21033650 10 15286192857428692797",
                  "21267235 1 18341339932831665631",
                  "21279426 13 18408878513296019213",
                  "21792934 111 18340754967509284393",
                  "221357 26 18409729564801415477",
                  "221490 88 18337396053305633449",
                  "22950370 63 18409731742117511569",
                  "23522609 53 18122095098103825725",
                  "23559900 14 18339637949325686793",
                  "239999 70 18343588460550203982",
                  "25147074 1 18341069461857339489",
                  "3004659 81 18334859411271284038",
                  "335352 9 18411418398362642197",
                  "3411729 13 17987506195336005960",
                  "3421961 26 18412822520922276200",
                  "350125 39 18411702089031099053",
                  "397830 11 13470110978433886223",
                  "4073 2 18042971063176817763",
                  "4214541 1 18412265026104776301",
                  "439807 62 18113617859337352203",
                  "46194498 28 17531246213821611068",
                  "463206 1 18267584787398849463",
                  "465052 167 18273219711307491542",
                  "5104073 3 18272084972421588961",
                  "7970288 3 18192988227981932474",
                  "8863177 126 18042699471389789187",
                  "9709674 26 18263928902772712115"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51634, 10, -2 },
                  { 1519, 10, -2 },
                  { 294, 10, -2 },
                  { 83, 10, -2 },
                  { 1255, 10, -2 },
                  { 69, 10, -2 },
                  { -8, 10, -2 },
                  { -884, 10, -2 },
                  { 7, 10, -1 },
                  { -215, 10, -2 },
                  { -43, 10, -2 },
                  { -102, 10, -2 },
                  { -41, 10, -2 },
                  { -56, 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 { 1176667, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 267, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.43",
          "10 0.08",
          "11 -0.12",
          "12 0.44",
          "13 -0.15",
          "14 -0.14",
          "15 0.34",
          "16 0.62",
          "18 0.42",
          "19 0.66",
          "2 -0.68",
          "20 -0.15",
          "23 0.31",
          "24 -0.15",
          "25 -0.15",
          "26 0.08",
          "27 -0.15",
          "3 -0.57",
          "30 0.15",
          "35 0.15",
          "39 0.4",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.45",
          "5 -0.53",
          "6 -0.47",
          "7 -0.62",
          "8 0.48",
          "9 -0.14"
        }
      },
      {
        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 { 18, 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 {
          "12",
          "1 2 acceptor",
          "1 2 donor",
          "1 22 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 7 acceptor",
          "5 6 10 12 14 15 rings",
          "6 1 8 9 11 18 19 rings",
          "6 21 23 24 25 26 27 rings",
          "6 6 9 10 11 13 16 rings",
          "6 7 14 15 20 21 23 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}