PC-Compounds ::= {
  {
    id {
      id cid 51042915
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        11,
        17,
        7,
        8,
        11,
        9,
        10,
        12,
        13,
        16,
        17,
        16,
        19,
        9,
        28,
        29,
        10,
        30,
        31,
        32,
        33,
        34,
        35,
        13,
        14,
        15,
        36,
        37,
        20,
        38,
        21,
        39,
        23,
        18,
        19,
        24,
        25,
        22,
        40,
        22,
        41,
        45,
        42,
        43,
        44,
        26,
        46,
        27,
        47,
        27,
        48,
        49
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          49
        },
        conformers {
          {
            x {
              { -8929, 10, -4 },
              { -35064, 10, -4 },
              { 10727, 10, -4 },
              { 39232, 10, -4 },
              { -23969, 10, -4 },
              { -36168, 10, -4 },
              { 17632, 10, -4 },
              { 19135, 10, -4 },
              { 32373, 10, -4 },
              { 3142, 10, -3 },
              { -3101, 10, -4 },
              { 52878, 10, -4 },
              { -11072, 10, -4 },
              { 61354, 10, -4 },
              { 58068, 10, -4 },
              { -25079, 10, -4 },
              { -35141, 10, -4 },
              { -47878, 10, -4 },
              { -47845, 10, -4 },
              { 75021, 10, -4 },
              { 71734, 10, -4 },
              { 8021, 10, -3 },
              { -12589, 10, -4 },
              { -59718, 10, -4 },
              { -59881, 10, -4 },
              { -71631, 10, -4 },
              { -7172, 10, -3 },
              { 16669, 10, -4 },
              { 12709, 10, -4 },
              { 13311, 10, -4 },
              { 22156, 10, -4 },
              { 36894, 10, -4 },
              { 33233, 10, -4 },
              { 37418, 10, -4 },
              { 28281, 10, -4 },
              { -12218, 10, -4 },
              { -6466, 10, -4 },
              { 57654, 10, -4 },
              { 51716, 10, -4 },
              { 81628, 10, -4 },
              { 75775, 10, -4 },
              { -7726, 10, -4 },
              { -15193, 10, -4 },
              { -562, 10, -3 },
              { 90851, 10, -4 },
              { -59858, 10, -4 },
              { -60106, 10, -4 },
              { -80846, 10, -4 },
              { -81002, 10, -4 }
            },
            y {
              { -6403, 10, -4 },
              { -23335, 10, -4 },
              { -6178, 10, -4 },
              { -1707, 10, -4 },
              { -2954, 10, -4 },
              { 17424, 10, -4 },
              { -7149, 10, -4 },
              { -3872, 10, -4 },
              { -10929, 10, -4 },
              { 4558, 10, -4 },
              { -7219, 10, -4 },
              { 791, 10, -4 },
              { -9534, 10, -4 },
              { -9095, 10, -4 },
              { 1318, 10, -3 },
              { 10926, 10, -4 },
              { -11072, 10, -4 },
              { -3832, 10, -4 },
              { 10119, 10, -4 },
              { -6592, 10, -4 },
              { 15683, 10, -4 },
              { 5797, 10, -4 },
              { 18966, 10, -4 },
              { -10836, 10, -4 },
              { 17015, 10, -4 },
              { -3831, 10, -4 },
              { 1008, 10, -3 },
              { 2626, 10, -4 },
              { -14607, 10, -4 },
              { 964, 10, -4 },
              { -13736, 10, -4 },
              { -10718, 10, -4 },
              { -21145, 10, -4 },
              { 5591, 10, -4 },
              { 14572, 10, -4 },
              { -20319, 10, -4 },
              { -5304, 10, -4 },
              { -18899, 10, -4 },
              { 21136, 10, -4 },
              { -14299, 10, -4 },
              { 2534, 10, -3 },
              { 15719, 10, -4 },
              { 29537, 10, -4 },
              { 18221, 10, -4 },
              { 7747, 10, -4 },
              { -21682, 10, -4 },
              { 27874, 10, -4 },
              { -9222, 10, -4 },
              { 15535, 10, -4 }
            },
            z {
              { -16093, 10, -4 },
              { 2199, 10, -4 },
              { -3702, 10, -4 },
              { -1364, 10, -4 },
              { 5311, 10, -4 },
              { 4145, 10, -4 },
              { 9179, 10, -4 },
              { -15421, 10, -4 },
              { 7721, 10, -4 },
              { -12066, 10, -4 },
              { -5256, 10, -4 },
              { -126, 10, -4 },
              { 7347, 10, -4 },
              { 4873, 10, -4 },
              { -3884, 10, -4 },
              { 5847, 10, -4 },
              { 282, 10, -3 },
              { 843, 10, -4 },
              { 1595, 10, -4 },
              { 6116, 10, -4 },
              { -2643, 10, -4 },
              { 2357, 10, -4 },
              { 8583, 10, -4 },
              { -1727, 10, -4 },
              { -265, 10, -4 },
              { -3559, 10, -4 },
              { -2828, 10, -4 },
              { 14055, 10, -4 },
              { 15493, 10, -4 },
              { -23335, 10, -4 },
              { -19148, 10, -4 },
              { 17713, 10, -4 },
              { 382, 10, -3 },
              { -21191, 10, -4 },
              { -8874, 10, -4 },
              { 879, 10, -3 },
              { 16268, 10, -4 },
              { 7745, 10, -4 },
              { -768, 10, -3 },
              { 9977, 10, -4 },
              { -554, 10, -3 },
              { 17804, 10, -4 },
              { 9771, 10, -4 },
              { 213, 10, -4 },
              { 3323, 10, -4 },
              { -2334, 10, -4 },
              { 274, 10, -4 },
              { -5556, 10, -4 },
              { -4255, 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 "030ADA6300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "2.1.0",
                  software "Szybki TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 92316, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 35552, 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 {
                  "10076449 9 17203326745890085831",
                  "10411042 1 17979073014572121843",
                  "10591671 39 17846784013652912692",
                  "11315181 36 18187366549798520547",
                  "11719270 70 17989205920037755710",
                  "11991303 11 16773508975483594230",
                  "12166972 35 18186803595371414220",
                  "12236239 1 18187365432505883722",
                  "12592606 108 9439394719158835729",
                  "12596602 18 18334295392540834874",
                  "13533116 47 18115019706487395090",
                  "13685833 64 8718828691384259508",
                  "13914758 101 17748825193934416349",
                  "14123256 10 15985104110888514965",
                  "14251764 18 18113338621821987126",
                  "14251764 46 17385442120366978443",
                  "14347424 109 18260543425710352064",
                  "14394314 77 18188210901783624725",
                  "14617045 38 7781517018711519504",
                  "14849402 71 17896046606176953188",
                  "14933364 13 18410293614582683360",
                  "15183329 4 18413393129282259096",
                  "15419008 47 17203603779100694800",
                  "15461852 350 18059574728043434095",
                  "15840311 113 18335422387986695620",
                  "15849732 13 18343864424683109820",
                  "16989713 51 17416678249575855247",
                  "18335252 98 17989210356522480263",
                  "19489759 90 18408324384851664435",
                  "20281389 69 18113898252029686036",
                  "20511986 3 18113326510072292995",
                  "21130935 74 17894631478866686242",
                  "21150785 3 17131832075070203645",
                  "21792961 116 17275113808469957646",
                  "22224240 67 17313103060105909066",
                  "23559900 14 18340762749721077313",
                  "23576562 1 17059199509497716961",
                  "335352 9 18342449345604147269",
                  "34797466 226 17632305596675601132",
                  "3633792 109 17822566119353455671",
                  "4073 2 17822579403814202330",
                  "4093350 32 16081356415715519776",
                  "4325135 7 18343019995067749989",
                  "5104073 3 15864930870407564452",
                  "5758199 1 17748827427997743050",
                  "59755656 520 18186795906910546610",
                  "67856867 119 18189058744795191373",
                  "999808 66 11599717415896784861"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 52398, 10, -2 },
                  { 2323, 10, -2 },
                  { 172, 10, -2 },
                  { 102, 10, -2 },
                  { 1499, 10, -2 },
                  { 28, 10, -2 },
                  { -23, 10, -2 },
                  { 489, 10, -2 },
                  { 41, 10, -2 },
                  { -113, 10, -2 },
                  { 22, 10, -2 },
                  { 41, 10, -2 },
                  { -6, 10, -2 },
                  { -75, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1138166, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 2836, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              21,
              30,
              35,
              13,
              31,
              7,
              34,
              41,
              10,
              8,
              27,
              42,
              38,
              24,
              14,
              20,
              33,
              18,
              26,
              32,
              37,
              12,
              28,
              19,
              23,
              9,
              15,
              43,
              11,
              25,
              39,
              17,
              5,
              2,
              22,
              4,
              29,
              36,
              40,
              6,
              16,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "36",
          "1 -0.57",
          "10 0.37",
          "11 0.57",
          "12 0.1",
          "13 0.36",
          "14 -0.15",
          "15 -0.15",
          "16 0.45",
          "17 0.54",
          "18 0.09",
          "19 0.18",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.06",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "3 -0.66",
          "38 0.15",
          "39 0.15",
          "4 -0.84",
          "40 0.15",
          "41 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.42",
          "6 -0.63",
          "7 0.3",
          "8 0.3",
          "9 0.37"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 52, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 4 cation",
          "6 12 14 15 20 21 22 rings",
          "6 18 19 24 25 26 27 rings",
          "6 3 4 7 8 9 10 rings",
          "6 5 6 16 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 5
    }
  }
}