PC-Compounds ::= {
  {
    id {
      id cid 60193933
    },
    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,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65
      },
      element {
        o,
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        33
      },
      aid2 {
        20,
        51,
        18,
        21,
        27,
        33,
        31,
        32,
        11,
        12,
        18,
        13,
        16,
        21,
        15,
        19,
        41,
        23,
        28,
        29,
        11,
        12,
        13,
        14,
        34,
        35,
        36,
        37,
        38,
        39,
        15,
        17,
        16,
        20,
        40,
        19,
        22,
        23,
        24,
        42,
        43,
        25,
        26,
        44,
        45,
        46,
        27,
        47,
        30,
        48,
        49,
        27,
        50,
        31,
        52,
        53,
        32,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 16,
        above 7,
        top 20,
        bottom 15,
        below 40,
        parity counterclockwise,
        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,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65
        },
        conformers {
          {
            x {
              { -46461, 10, -4 },
              { 18262, 10, -4 },
              { -43845, 10, -4 },
              { 23829, 10, -4 },
              { 61629, 10, -4 },
              { 5718, 10, -4 },
              { -34722, 10, -4 },
              { -1865, 10, -3 },
              { 36183, 10, -4 },
              { -10338, 10, -4 },
              { -65, 10, -2 },
              { 1907, 10, -4 },
              { -23568, 10, -4 },
              { -9874, 10, -4 },
              { -21681, 10, -4 },
              { -35469, 10, -4 },
              { 787, 10, -4 },
              { 16839, 10, -4 },
              { -5042, 10, -4 },
              { -41699, 10, -4 },
              { -44176, 10, -4 },
              { 14735, 10, -4 },
              { 27565, 10, -4 },
              { 2426, 10, -4 },
              { -55304, 10, -4 },
              { 22307, 10, -4 },
              { 16229, 10, -4 },
              { 45649, 10, -4 },
              { 43489, 10, -4 },
              { -64358, 10, -4 },
              { 54614, 10, -4 },
              { 52496, 10, -4 },
              { 1702, 10, -3 },
              { -12765, 10, -4 },
              { -4734, 10, -4 },
              { 9158, 10, -4 },
              { -315, 10, -4 },
              { -24657, 10, -4 },
              { -24001, 10, -4 },
              { -41545, 10, -4 },
              { -25364, 10, -4 },
              { -34543, 10, -4 },
              { -50257, 10, -4 },
              { 19723, 10, -4 },
              { 32937, 10, -4 },
              { 2293, 10, -3 },
              { -2892, 10, -4 },
              { -61042, 10, -4 },
              { -51025, 10, -4 },
              { 33059, 10, -4 },
              { -50433, 10, -4 },
              { 40449, 10, -4 },
              { 51896, 10, -4 },
              { 49588, 10, -4 },
              { 36472, 10, -4 },
              { -58915, 10, -4 },
              { -72407, 10, -4 },
              { -68989, 10, -4 },
              { 48867, 10, -4 },
              { 62069, 10, -4 },
              { 58384, 10, -4 },
              { 46664, 10, -4 },
              { 9956, 10, -4 },
              { 12282, 10, -4 },
              { 24577, 10, -4 }
            },
            y {
              { 23874, 10, -4 },
              { -32934, 10, -4 },
              { -29106, 10, -4 },
              { 47406, 10, -4 },
              { -6575, 10, -4 },
              { -22543, 10, -4 },
              { -874, 10, -3 },
              { 24714, 10, -4 },
              { -19302, 10, -4 },
              { -10942, 10, -4 },
              { -18741, 10, -4 },
              { -17295, 10, -4 },
              { -15287, 10, -4 },
              { 4523, 10, -4 },
              { 11549, 10, -4 },
              { 6143, 10, -4 },
              { 13469, 10, -4 },
              { -2903, 10, -3 },
              { 26176, 10, -4 },
              { 10641, 10, -4 },
              { -16773, 10, -4 },
              { 12374, 10, -4 },
              { -3109, 10, -3 },
              { 37749, 10, -4 },
              { -9639, 10, -4 },
              { 23875, 10, -4 },
              { 36367, 10, -4 },
              { -2032, 10, -3 },
              { -17538, 10, -4 },
              { -19694, 10, -4 },
              { -7975, 10, -4 },
              { -5252, 10, -4 },
              { 59915, 10, -4 },
              { -27366, 10, -4 },
              { -12801, 10, -4 },
              { -10434, 10, -4 },
              { -2525, 10, -3 },
              { -26183, 10, -4 },
              { -12115, 10, -4 },
              { 9925, 10, -4 },
              { 32261, 10, -4 },
              { 10361, 10, -4 },
              { 4322, 10, -4 },
              { 2773, 10, -4 },
              { -40436, 10, -4 },
              { -32267, 10, -4 },
              { 47162, 10, -4 },
              { -3608, 10, -4 },
              { -3128, 10, -4 },
              { 22947, 10, -4 },
              { 26522, 10, -4 },
              { -20955, 10, -4 },
              { -29283, 10, -4 },
              { -26416, 10, -4 },
              { -16152, 10, -4 },
              { -25817, 10, -4 },
              { -14548, 10, -4 },
              { -2642, 10, -3 },
              { 1148, 10, -4 },
              { -9001, 10, -4 },
              { -4262, 10, -4 },
              { 3959, 10, -4 },
              { 60167, 10, -4 },
              { 62508, 10, -4 },
              { 67587, 10, -4 }
            },
            z {
              { 16058, 10, -4 },
              { -17923, 10, -4 },
              { -2945, 10, -4 },
              { -7841, 10, -4 },
              { 4239, 10, -4 },
              { -1738, 10, -4 },
              { 3682, 10, -4 },
              { 536, 10, -4 },
              { 3416, 10, -4 },
              { 426, 10, -3 },
              { -8559, 10, -4 },
              { 11225, 10, -4 },
              { 10839, 10, -4 },
              { 2398, 10, -4 },
              { 2616, 10, -4 },
              { 4419, 10, -4 },
              { -216, 10, -4 },
              { -6346, 10, -4 },
              { -1237, 10, -4 },
              { 17627, 10, -4 },
              { -2792, 10, -4 },
              { -1983, 10, -4 },
              { 4012, 10, -4 },
              { -3756, 10, -4 },
              { -10061, 10, -4 },
              { -4514, 10, -4 },
              { -5358, 10, -4 },
              { -7779, 10, -4 },
              { 16042, 10, -4 },
              { -16745, 10, -4 },
              { -8121, 10, -4 },
              { 15136, 10, -4 },
              { -859, 10, -3 },
              { -11027, 10, -4 },
              { -17574, 10, -4 },
              { 1566, 10, -3 },
              { 18418, 10, -4 },
              { 10683, 10, -4 },
              { 21328, 10, -4 },
              { -3853, 10, -4 },
              { 169, 10, -4 },
              { 25918, 10, -4 },
              { 20234, 10, -4 },
              { -147, 10, -3 },
              { 1988, 10, -4 },
              { 13871, 10, -4 },
              { -4377, 10, -4 },
              { -2957, 10, -4 },
              { -17748, 10, -4 },
              { -584, 10, -3 },
              { 24528, 10, -4 },
              { -17387, 10, -4 },
              { -6692, 10, -4 },
              { 18165, 10, -4 },
              { 24347, 10, -4 },
              { -24018, 10, -4 },
              { -22094, 10, -4 },
              { -9443, 10, -4 },
              { -10127, 10, -4 },
              { -16072, 10, -4 },
              { 24311, 10, -4 },
              { 13928, 10, -4 },
              { -16957, 10, -4 },
              { 94, 10, -3 },
              { -10576, 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 "03967C8D00000001"
              },
              {
                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 { 822751, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 76308, 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 {
                  "10670039 82 18263937553644338486",
                  "10675989 125 15965944377872654031",
                  "1100329 8 18336838493921316665",
                  "11578080 2 12318917768387368851",
                  "12553582 1 18336554802688597028",
                  "12788726 201 17899148122224896440",
                  "12857493 111 18336814335078982333",
                  "13140716 1 18337964470715635968",
                  "13540713 5 18200609098172405393",
                  "1361 2 18339357569518202842",
                  "13782708 43 17774163380116922358",
                  "138480 1 18409172120985589556",
                  "14020679 6 17969525756731539467",
                  "140371 6 18412265055964312811",
                  "14394314 77 18409457968735431844",
                  "14784336 7 17914332639586705905",
                  "15439362 3 18118396474474065989",
                  "15840311 113 17127065499671606361",
                  "15927050 60 17618226543244429374",
                  "15961568 22 18410857625525272518",
                  "167882 2 18119807168997840015",
                  "17627616 140 17833269001349946238",
                  "17980427 23 18342741789072835135",
                  "18393751 57 18055604409442792778",
                  "19611394 137 18042984236174603970",
                  "20771845 165 17896871256887646461",
                  "21344244 246 18050559940093450143",
                  "21796203 349 17974046987453374064",
                  "2260408 40 17559140768622561939",
                  "23559900 14 18264201573034733073",
                  "24771293 8 18343017809657370920",
                  "24771750 20 18044945816262244383",
                  "25019877 29 17346592006877243286",
                  "25147074 1 18202293519994765971",
                  "3380486 145 18191597345693382073",
                  "4280585 95 18337658729543162507",
                  "463206 1 18262253165436988234",
                  "469060 322 18410860923849055898",
                  "5309563 4 18409725145660090444",
                  "57527293 21 18127972997076657131",
                  "6004065 56 18339072817228094622",
                  "6669772 16 17906175401036903236",
                  "9777508 108 17400642624008585168",
                  "9961470 85 17837199743098872160"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 62985, 10, -2 },
                  { 1169, 10, -2 },
                  { 622, 10, -2 },
                  { 137, 10, -2 },
                  { 28, 10, -1 },
                  { 936, 10, -2 },
                  { -19, 10, -2 },
                  { -85, 10, -1 },
                  { 29, 10, -2 },
                  { -442, 10, -2 },
                  { 217, 10, -2 },
                  { 41, 10, -2 },
                  { -44, 10, -2 },
                  { -226, 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 { 1356294, 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 { 348, 10, 0 }
              }
            }
          }
        },
        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,
              27,
              39,
              22,
              15,
              24,
              44,
              55,
              72,
              25,
              49,
              46,
              64,
              4,
              62,
              69,
              45,
              60,
              3,
              52,
              8,
              31,
              50,
              34,
              10,
              66,
              26,
              65,
              58,
              67,
              33,
              5,
              63,
              2,
              20,
              51,
              42,
              41,
              21,
              61,
              56,
              13,
              53,
              12,
              32,
              6,
              29,
              68,
              35,
              28,
              59,
              14,
              54,
              36,
              9,
              43,
              37,
              16,
              18,
              17,
              47,
              71,
              11,
              70,
              40,
              30,
              23,
              7,
              48,
              19,
              38,
              57
            }
          }
        }
      }
    },
    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 -0.68",
          "10 0.16",
          "11 0.22",
          "12 0.22",
          "13 0.3",
          "14 -0.16",
          "15 -0.33",
          "16 0.48",
          "18 0.57",
          "19 -0.15",
          "2 -0.57",
          "20 0.28",
          "21 0.57",
          "22 -0.15",
          "23 0.33",
          "24 -0.15",
          "25 0.06",
          "26 -0.15",
          "27 0.08",
          "28 0.27",
          "29 0.27",
          "3 -0.57",
          "31 0.28",
          "32 0.28",
          "33 0.28",
          "4 -0.36",
          "41 0.27",
          "44 0.15",
          "47 0.15",
          "5 -0.56",
          "50 0.15",
          "51 0.4",
          "6 -0.51",
          "7 -0.66",
          "8 0.03",
          "9 -0.81"
        }
      },
      {
        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 { 94, 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 {
          "15",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 30 hydrophobe",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 8 cation",
          "1 8 donor",
          "1 9 cation",
          "4 6 10 11 12 rings",
          "5 8 14 15 17 19 rings",
          "6 17 19 22 24 26 27 rings",
          "6 5 9 28 29 31 32 rings",
          "6 7 10 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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 1
    }
  }
}