PC-Compounds ::= {
  {
    id {
      id cid 54674570
    },
    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,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80
      },
      element {
        o,
        o,
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 46,
          value 2
        },
        {
          aid 47,
          value 2
        },
        {
          aid 49,
          value 2
        },
        {
          aid 50,
          value 2
        },
        {
          aid 53,
          value 2
        },
        {
          aid 54,
          value 2
        },
        {
          aid 55,
          value 2
        },
        {
          aid 56,
          value 2
        },
        {
          aid 57,
          value 2
        },
        {
          aid 58,
          value 2
        },
        {
          aid 59,
          value 2
        },
        {
          aid 60,
          value 2
        },
        {
          aid 62,
          value 2
        },
        {
          aid 63,
          value 2
        },
        {
          aid 64,
          value 2
        },
        {
          aid 66,
          value 2
        },
        {
          aid 67,
          value 2
        },
        {
          aid 68,
          value 2
        },
        {
          aid 69,
          value 2
        },
        {
          aid 70,
          value 2
        },
        {
          aid 71,
          value 2
        },
        {
          aid 72,
          value 2
        },
        {
          aid 73,
          value 2
        },
        {
          aid 74,
          value 2
        },
        {
          aid 75,
          value 2
        },
        {
          aid 76,
          value 2
        },
        {
          aid 77,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        26,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        33,
        34,
        34,
        34,
        35,
        35,
        35,
        37,
        37,
        37
      },
      aid2 {
        22,
        27,
        37,
        27,
        32,
        36,
        7,
        8,
        11,
        21,
        12,
        15,
        24,
        9,
        22,
        38,
        10,
        16,
        39,
        13,
        18,
        27,
        13,
        40,
        41,
        14,
        25,
        42,
        43,
        17,
        28,
        29,
        20,
        44,
        45,
        19,
        46,
        47,
        20,
        26,
        48,
        23,
        49,
        50,
        23,
        30,
        31,
        51,
        52,
        53,
        54,
        55,
        25,
        56,
        57,
        58,
        59,
        60,
        61,
        32,
        34,
        35,
        62,
        63,
        64,
        33,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        33,
        36,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80
      },
      order {
        double,
        single,
        single,
        double,
        double,
        triple,
        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,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 8,
        bottom 11,
        below 21,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 6,
        top 12,
        bottom 15,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 6,
        top 9,
        bottom 22,
        below 38,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 10,
        bottom 16,
        below 39,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 13,
        bottom 18,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 12,
        top 17,
        bottom 28,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 14,
        top 20,
        bottom 26,
        below 48,
        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,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80
        },
        conformers {
          {
            x {
              { -12017, 10, -4 },
              { -51801, 10, -4 },
              { -40114, 10, -4 },
              { 67275, 10, -4 },
              { 59352, 10, -4 },
              { -8623, 10, -4 },
              { 5088, 10, -4 },
              { -16229, 10, -4 },
              { -30663, 10, -4 },
              { -39413, 10, -4 },
              { -18055, 10, -4 },
              { 13618, 10, -4 },
              { -31876, 10, -4 },
              { 29225, 10, -4 },
              { 12582, 10, -4 },
              { -32196, 10, -4 },
              { 34442, 10, -4 },
              { -52541, 10, -4 },
              { -46613, 10, -4 },
              { 27335, 10, -4 },
              { -5179, 10, -4 },
              { -7406, 10, -4 },
              { -57046, 10, -4 },
              { 2208, 10, -4 },
              { 7357, 10, -4 },
              { 49969, 10, -4 },
              { -4364, 10, -3 },
              { 32234, 10, -4 },
              { 368, 10, -2 },
              { -49649, 10, -4 },
              { -47644, 10, -4 },
              { 56078, 10, -4 },
              { 4864, 10, -3 },
              { 57011, 10, -4 },
              { 53513, 10, -4 },
              { 54544, 10, -4 },
              { -56561, 10, -4 },
              { -17706, 10, -4 },
              { -34847, 10, -4 },
              { -19651, 10, -4 },
              { -13461, 10, -4 },
              { -37718, 10, -4 },
              { -30689, 10, -4 },
              { 7643, 10, -4 },
              { 12173, 10, -4 },
              { -3023, 10, -3 },
              { -2493, 10, -3 },
              { 31147, 10, -4 },
              { -6087, 10, -3 },
              { -51052, 10, -4 },
              { 31375, 10, -4 },
              { 28628, 10, -4 },
              { 2206, 10, -4 },
              { -1291, 10, -4 },
              { -13851, 10, -4 },
              { -58837, 10, -4 },
              { -66733, 10, -4 },
              { -4751, 10, -4 },
              { 11255, 10, -4 },
              { -1821, 10, -4 },
              { 12663, 10, -4 },
              { 31527, 10, -4 },
              { 42249, 10, -4 },
              { 25319, 10, -4 },
              { 32646, 10, -4 },
              { -59549, 10, -4 },
              { -49463, 10, -4 },
              { -42279, 10, -4 },
              { -45322, 10, -4 },
              { -57754, 10, -4 },
              { -40685, 10, -4 },
              { 57234, 10, -4 },
              { 67521, 10, -4 },
              { 52369, 10, -4 },
              { 64284, 10, -4 },
              { 4852, 10, -3 },
              { 5074, 10, -3 },
              { -6293, 10, -3 },
              { -48155, 10, -4 },
              { -62505, 10, -4 }
            },
            y {
              { -22453, 10, -4 },
              { 24124, 10, -4 },
              { 1302, 10, -3 },
              { -5591, 10, -4 },
              { -37098, 10, -4 },
              { 6832, 10, -4 },
              { 12462, 10, -4 },
              { -1544, 10, -4 },
              { -6297, 10, -4 },
              { 5165, 10, -4 },
              { 18302, 10, -4 },
              { 513, 10, -4 },
              { 13525, 10, -4 },
              { 2165, 10, -4 },
              { 21414, 10, -4 },
              { -18927, 10, -4 },
              { 10135, 10, -4 },
              { -245, 10, -4 },
              { -24712, 10, -4 },
              { 23704, 10, -4 },
              { -1791, 10, -4 },
              { -12476, 10, -4 },
              { -13415, 10, -4 },
              { 2152, 10, -3 },
              { -10655, 10, -4 },
              { 10984, 10, -4 },
              { 14367, 10, -4 },
              { 8674, 10, -4 },
              { -11134, 10, -4 },
              { -32453, 10, -4 },
              { -34612, 10, -4 },
              { -3049, 10, -4 },
              { -13707, 10, -4 },
              { 20118, 10, -4 },
              { 16156, 10, -4 },
              { -26602, 10, -4 },
              { 33579, 10, -4 },
              { 5079, 10, -4 },
              { -9232, 10, -4 },
              { 25519, 10, -4 },
              { 23904, 10, -4 },
              { 22325, 10, -4 },
              { 7674, 10, -4 },
              { 31186, 10, -4 },
              { 17155, 10, -4 },
              { -16441, 10, -4 },
              { -26667, 10, -4 },
              { 4272, 10, -4 },
              { 685, 10, -3 },
              { -2048, 10, -4 },
              { 29583, 10, -4 },
              { 29893, 10, -4 },
              { -9584, 10, -4 },
              { 4299, 10, -4 },
              { -6779, 10, -4 },
              { -11653, 10, -4 },
              { -16393, 10, -4 },
              { 29625, 10, -4 },
              { 2645, 10, -3 },
              { 15937, 10, -4 },
              { -1906, 10, -3 },
              { 19564, 10, -4 },
              { 6227, 10, -4 },
              { 5095, 10, -4 },
              { -19132, 10, -4 },
              { -37137, 10, -4 },
              { -25845, 10, -4 },
              { -40391, 10, -4 },
              { -29784, 10, -4 },
              { -38776, 10, -4 },
              { -42985, 10, -4 },
              { 15854, 10, -4 },
              { 21622, 10, -4 },
              { 30012, 10, -4 },
              { 15541, 10, -4 },
              { 10212, 10, -4 },
              { 26646, 10, -4 },
              { 40796, 10, -4 },
              { 38923, 10, -4 },
              { 28509, 10, -4 }
            },
            z {
              { 16467, 10, -4 },
              { 2188, 10, -4 },
              { 18735, 10, -4 },
              { -9777, 10, -4 },
              { 4534, 10, -4 },
              { -5526, 10, -4 },
              { 119, 10, -3 },
              { 511, 10, -3 },
              { 1714, 10, -4 },
              { -4164, 10, -4 },
              { -10139, 10, -4 },
              { 6422, 10, -4 },
              { -1473, 10, -3 },
              { 7532, 10, -4 },
              { -9085, 10, -4 },
              { -7011, 10, -4 },
              { -4892, 10, -4 },
              { -105, 10, -2 },
              { -6117, 10, -4 },
              { -6111, 10, -4 },
              { -18074, 10, -4 },
              { 10925, 10, -4 },
              { -4137, 10, -4 },
              { 13567, 10, -4 },
              { 10757, 10, -4 },
              { -6472, 10, -4 },
              { 7094, 10, -4 },
              { 21252, 10, -4 },
              { 7755, 10, -4 },
              { -19097, 10, -4 },
              { 5641, 10, -4 },
              { -5273, 10, -4 },
              { 2, 10, -1 },
              { 3667, 10, -4 },
              { -20662, 10, -4 },
              { 3396, 10, -4 },
              { 1182, 10, -3 },
              { 13729, 10, -4 },
              { 11462, 10, -4 },
              { -2081, 10, -4 },
              { -18372, 10, -4 },
              { -17713, 10, -4 },
              { -23929, 10, -4 },
              { -9869, 10, -4 },
              { -19136, 10, -4 },
              { -1747, 10, -3 },
              { -4355, 10, -4 },
              { -13661, 10, -4 },
              { -995, 10, -3 },
              { -21229, 10, -4 },
              { -14403, 10, -4 },
              { 2801, 10, -4 },
              { -16016, 10, -4 },
              { -26285, 10, -4 },
              { -22303, 10, -4 },
              { 6552, 10, -4 },
              { -8339, 10, -4 },
              { 11271, 10, -4 },
              { 17218, 10, -4 },
              { 22076, 10, -4 },
              { 15036, 10, -4 },
              { 21103, 10, -4 },
              { 24957, 10, -4 },
              { 28991, 10, -4 },
              { 13847, 10, -4 },
              { -18703, 10, -4 },
              { -27832, 10, -4 },
              { -20763, 10, -4 },
              { 15193, 10, -4 },
              { 6402, 10, -4 },
              { 4395, 10, -4 },
              { 1371, 10, -3 },
              { 893, 10, -4 },
              { 4174, 10, -4 },
              { -22632, 10, -4 },
              { -28399, 10, -4 },
              { -22052, 10, -4 },
              { 6638, 10, -4 },
              { 16347, 10, -4 },
              { 1948, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0342448A00000001"
              },
              {
                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 { 1558567, 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 { 5589, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10595046 47 18339642351313457964",
                  "10622 236 18269254885353284847",
                  "11545043 162 17703792543566699073",
                  "117089 54 18411704274869571686",
                  "11796584 16 18131638855121965524",
                  "12107183 9 18195810669807924329",
                  "12107698 1 18200874105975237269",
                  "12236239 1 18342459227126896796",
                  "12633046 712 18272073998695738085",
                  "13583140 156 17060621105328638901",
                  "1361 2 18335979869961594798",
                  "13782708 43 17417808491161344391",
                  "14068700 675 18264481781766757514",
                  "14118638 360 18339358673161098606",
                  "14347332 77 18270959163226004143",
                  "14790565 3 18113907021973583500",
                  "14840074 17 17167864162356006495",
                  "14856354 85 18272655645227108173",
                  "15082195 135 17461167822935172044",
                  "15183329 4 18187082862739631150",
                  "15361156 5 18114755862440585254",
                  "15439362 3 17841162052377258205",
                  "15799311 1 18339654368531939838",
                  "15840311 113 17896048667534375613",
                  "17349148 13 13973972029615547184",
                  "17844677 252 18059575844624258401",
                  "18393751 57 16045870004752992785",
                  "19958102 18 18262226815475660598",
                  "21033648 29 16845279553900069785",
                  "21236236 1 18409450310528434243",
                  "21781055 127 17559677236260154281",
                  "21814621 53 17561361764534063682",
                  "22393880 68 17895459354590928845",
                  "22950370 63 18410009935960916716",
                  "23522609 53 18191050974176898428",
                  "23559900 14 18335412499879508365",
                  "23569914 152 17832106517191849663",
                  "23569943 247 18045777888656229202",
                  "24771293 8 18261954159053661412",
                  "24771750 20 16811532445356678996",
                  "3004659 81 18260263041375961002",
                  "3459 83 18337391535100232394",
                  "350125 39 18408884071004461209",
                  "3610482 184 18262819422420633229",
                  "4073 2 18261115226916241210",
                  "497634 4 18408600388235336157",
                  "5104073 3 18202560678991060392",
                  "57527295 17 18339931514651107880",
                  "59755656 520 18340202987044839389",
                  "6086070 43 17703788111039455609"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 73298, 10, -2 },
                  { 1608, 10, -2 },
                  { 375, 10, -2 },
                  { 166, 10, -2 },
                  { 652, 10, -2 },
                  { 169, 10, -2 },
                  { 5, 10, -2 },
                  { 43, 10, -1 },
                  { 247, 10, -2 },
                  { -236, 10, -2 },
                  { -32, 10, -2 },
                  { -15, 10, -2 },
                  { -24, 10, -2 },
                  { -238, 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 { 1576701, 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 { 397, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.09.13"
            },
            value ivec {
              1,
              2,
              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 {
          "21",
          "1 -0.57",
          "10 0.06",
          "12 -0.28",
          "14 0.28",
          "2 -0.43",
          "22 0.49",
          "25 -0.14",
          "26 0.06",
          "27 0.66",
          "29 -0.29",
          "3 -0.57",
          "32 0.49",
          "33 0.08",
          "36 0.49",
          "37 0.28",
          "4 -0.57",
          "5 -0.56",
          "61 0.15",
          "65 0.15",
          "7 0.14",
          "8 0.06"
        }
      },
      {
        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 { 38, 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 {
          "11",
          "1 1 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 19 30 31 hydrophobe",
          "3 26 34 35 hydrophobe",
          "6 14 17 26 29 32 33 rings",
          "6 6 7 8 12 22 25 rings",
          "6 6 8 9 10 11 13 rings",
          "6 7 12 14 15 17 20 rings",
          "6 9 10 16 18 19 23 rings"
        }
      }
    },
    count {
      heavy-atom 37,
      atom-chiral 7,
      atom-chiral-def 7,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 27,
      covalent-unit 1,
      tautomers 2
    }
  }
}