PC-Compounds ::= {
  {
    id {
      id cid 60160237
    },
    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
      },
      element {
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36
      },
      aid2 {
        10,
        17,
        19,
        28,
        19,
        20,
        26,
        27,
        36,
        15,
        20,
        23,
        26,
        29,
        30,
        10,
        12,
        13,
        37,
        11,
        38,
        14,
        15,
        19,
        13,
        39,
        40,
        41,
        42,
        16,
        43,
        44,
        18,
        20,
        22,
        45,
        18,
        21,
        46,
        47,
        24,
        25,
        48,
        26,
        49,
        50,
        27,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        34,
        59,
        60,
        61,
        31,
        62,
        63,
        32,
        64,
        65,
        33,
        66,
        67,
        33,
        68,
        69,
        70,
        71,
        35,
        72,
        36,
        73,
        74
      },
      order {
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        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,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 1,
        top 11,
        bottom 9,
        below 38,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 10,
        top 14,
        bottom 15,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 14,
        top 20,
        bottom 22,
        below 45,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 1,
        top 21,
        bottom 18,
        below 46,
        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,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74
        },
        conformers {
          {
            x {
              { 28752, 10, -4 },
              { 3505, 10, -4 },
              { -4766, 10, -4 },
              { -11029, 10, -4 },
              { -34337, 10, -4 },
              { 32482, 10, -4 },
              { 7664, 10, -4 },
              { -46608, 10, -4 },
              { 14199, 10, -4 },
              { 19345, 10, -4 },
              { 8425, 10, -4 },
              { 229, 10, -2 },
              { 10767, 10, -4 },
              { -1589, 10, -4 },
              { 14973, 10, -4 },
              { -11404, 10, -4 },
              { 36301, 10, -4 },
              { 27881, 10, -4 },
              { 1538, 10, -4 },
              { -485, 10, -3 },
              { 43117, 10, -4 },
              { -23113, 10, -4 },
              { 13553, 10, -4 },
              { 51901, 10, -4 },
              { 32765, 10, -4 },
              { -35134, 10, -4 },
              { 21997, 10, -4 },
              { -251, 10, -3 },
              { -47721, 10, -4 },
              { -58702, 10, -4 },
              { -59532, 10, -4 },
              { -70708, 10, -4 },
              { -72458, 10, -4 },
              { 21439, 10, -4 },
              { 32274, 10, -4 },
              { 38683, 10, -4 },
              { 8816, 10, -4 },
              { 24768, 10, -4 },
              { 32616, 10, -4 },
              { 22519, 10, -4 },
              { 2203, 10, -4 },
              { 12368, 10, -4 },
              { 4006, 10, -4 },
              { -7208, 10, -4 },
              { -15145, 10, -4 },
              { 4393, 10, -3 },
              { 33337, 10, -4 },
              { 49605, 10, -4 },
              { -20542, 10, -4 },
              { -25918, 10, -4 },
              { 5486, 10, -4 },
              { 19014, 10, -4 },
              { 57483, 10, -4 },
              { 59194, 10, -4 },
              { 46014, 10, -4 },
              { 27123, 10, -4 },
              { 37782, 10, -4 },
              { 25808, 10, -4 },
              { 451, 10, -4 },
              { -1341, 10, -3 },
              { 974, 10, -4 },
              { -49141, 10, -4 },
              { -38624, 10, -4 },
              { -57303, 10, -4 },
              { -60405, 10, -4 },
              { -60732, 10, -4 },
              { -5749, 10, -3 },
              { -69272, 10, -4 },
              { -79793, 10, -4 },
              { -80577, 10, -4 },
              { -75346, 10, -4 },
              { 14176, 10, -4 },
              { 35065, 10, -4 },
              { 4733, 10, -3 }
            },
            y {
              { -22786, 10, -4 },
              { -11775, 10, -4 },
              { -28269, 10, -4 },
              { 26836, 10, -4 },
              { 18531, 10, -4 },
              { 39843, 10, -4 },
              { 1377, 10, -3 },
              { 4599, 10, -4 },
              { -31912, 10, -4 },
              { -19181, 10, -4 },
              { -10082, 10, -4 },
              { -39406, 10, -4 },
              { -32094, 10, -4 },
              { -5423, 10, -4 },
              { 1869, 10, -4 },
              { 5081, 10, -4 },
              { -11597, 10, -4 },
              { 729, 10, -4 },
              { -17958, 10, -4 },
              { 16191, 10, -4 },
              { -15867, 10, -4 },
              { -583, 10, -4 },
              { 24783, 10, -4 },
              { -28155, 10, -4 },
              { -18676, 10, -4 },
              { 8421, 10, -4 },
              { 33776, 10, -4 },
              { -18197, 10, -4 },
              { -7119, 10, -4 },
              { 12818, 10, -4 },
              { -15878, 10, -4 },
              { 4445, 10, -4 },
              { -7769, 10, -4 },
              { 37386, 10, -4 },
              { 4624, 10, -3 },
              { 47409, 10, -4 },
              { -38384, 10, -4 },
              { -13519, 10, -4 },
              { -35323, 10, -4 },
              { -50231, 10, -4 },
              { -37977, 10, -4 },
              { -23151, 10, -4 },
              { -1036, 10, -4 },
              { -13867, 10, -4 },
              { 9795, 10, -4 },
              { -929, 10, -3 },
              { 9012, 10, -4 },
              { -7732, 10, -4 },
              { -1353, 10, -4 },
              { -10453, 10, -4 },
              { 30917, 10, -4 },
              { 20979, 10, -4 },
              { -30635, 10, -4 },
              { -26296, 10, -4 },
              { -3697, 10, -3 },
              { -9714, 10, -4 },
              { -2206, 10, -3 },
              { -26595, 10, -4 },
              { -12734, 10, -4 },
              { -17871, 10, -4 },
              { -28533, 10, -4 },
              { -3374, 10, -4 },
              { -13145, 10, -4 },
              { 21137, 10, -4 },
              { 17124, 10, -4 },
              { -24115, 10, -4 },
              { -20337, 10, -4 },
              { 1094, 10, -4 },
              { 10562, 10, -4 },
              { -14066, 10, -4 },
              { -4508, 10, -4 },
              { 34105, 10, -4 },
              { 51154, 10, -4 },
              { 52929, 10, -4 }
            },
            z {
              { 1613, 10, -4 },
              { -17504, 10, -4 },
              { -3603, 10, -4 },
              { 1702, 10, -4 },
              { 11267, 10, -4 },
              { -8206, 10, -4 },
              { -2861, 10, -4 },
              { -27, 10, -2 },
              { 17991, 10, -4 },
              { 11801, 10, -4 },
              { 5433, 10, -4 },
              { 27649, 10, -4 },
              { 32599, 10, -4 },
              { 16002, 10, -4 },
              { -133, 10, -3 },
              { 10936, 10, -4 },
              { -3078, 10, -4 },
              { -5186, 10, -4 },
              { -5512, 10, -4 },
              { 2949, 10, -4 },
              { -1602, 10, -3 },
              { 2903, 10, -4 },
              { -106, 10, -2 },
              { -13701, 10, -4 },
              { -26904, 10, -4 },
              { 4243, 10, -4 },
              { -2043, 10, -4 },
              { -28791, 10, -4 },
              { -11477, 10, -4 },
              { -1881, 10, -4 },
              { -7349, 10, -4 },
              { 2442, 10, -4 },
              { -6568, 10, -4 },
              { 11218, 10, -4 },
              { 13341, 10, -4 },
              { 1225, 10, -4 },
              { 11231, 10, -4 },
              { 19528, 10, -4 },
              { 30145, 10, -4 },
              { 27465, 10, -4 },
              { 3566, 10, -3 },
              { 38492, 10, -4 },
              { 24394, 10, -4 },
              { 20174, 10, -4 },
              { 20134, 10, -4 },
              { 4468, 10, -4 },
              { -958, 10, -3 },
              { -1953, 10, -3 },
              { -7709, 10, -4 },
              { 6745, 10, -4 },
              { -14811, 10, -4 },
              { -19302, 10, -4 },
              { -22795, 10, -4 },
              { -5745, 10, -4 },
              { -10949, 10, -4 },
              { -29627, 10, -4 },
              { -36046, 10, -4 },
              { -23973, 10, -4 },
              { -37784, 10, -4 },
              { -27905, 10, -4 },
              { -29651, 10, -4 },
              { -21685, 10, -4 },
              { -11503, 10, -4 },
              { 5093, 10, -4 },
              { -1182, 10, -3 },
              { -14472, 10, -4 },
              { 2466, 10, -4 },
              { 1279, 10, -3 },
              { 2238, 10, -4 },
              { -2766, 10, -4 },
              { -16635, 10, -4 },
              { 18514, 10, -4 },
              { 22548, 10, -4 },
              { -2157, 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 "0395F8ED00000001"
              },
              {
                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 { 87402, 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 { 50779, 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 {
                  "10032420 55 17895758365929827356",
                  "10074138 170 17398366007425971824",
                  "10305334 12 17754713234343399488",
                  "10675989 125 18341615978912913601",
                  "10721379 63 18410011022582576017",
                  "10930396 42 18267567050238861586",
                  "11578080 2 17314807406303031902",
                  "11763715 3 17829888733318304962",
                  "12166972 35 18059579048912109835",
                  "12788726 201 17471300552365557880",
                  "13140716 1 18261953071634865480",
                  "13150687 139 18128825328872698492",
                  "13540713 4 18043830876985249555",
                  "13692114 37 17983847063292624732",
                  "14068700 675 17987522524157768232",
                  "15001296 14 18411975901933651975",
                  "15439362 3 18338521940249121932",
                  "15664445 248 18341896247272046494",
                  "15927050 60 18055351598206857654",
                  "17980427 26 18189598592240775118",
                  "18681886 176 18130786724461653335",
                  "20775438 99 18196644310054577359",
                  "22182313 1 17971494024136864257",
                  "23559900 14 17988918938849141625",
                  "3004659 81 18271803489756568139",
                  "376196 1 18053374689459590848",
                  "59444896 2 17693051518007760386",
                  "6004065 56 18412830179481701270",
                  "6086070 43 18193266404571017621",
                  "6669772 16 18262234555101140737",
                  "6700243 42 17556033385215249166",
                  "70251023 43 18342746178276223473",
                  "9981440 41 17766837608881125416"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 69569, 10, -2 },
                  { 1194, 10, -2 },
                  { 587, 10, -2 },
                  { 232, 10, -2 },
                  { 2754, 10, -2 },
                  { 542, 10, -2 },
                  { -33, 10, -2 },
                  { 12, 10, -2 },
                  { 394, 10, -2 },
                  { -1034, 10, -2 },
                  { -261, 10, -2 },
                  { -218, 10, -2 },
                  { -296, 10, -2 },
                  { -1, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1484533, 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 { 3822, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              17,
              21,
              38,
              19,
              7,
              34,
              18,
              44,
              5,
              22,
              3,
              52,
              15,
              42,
              10,
              28,
              45,
              54,
              26,
              41,
              14,
              25,
              30,
              43,
              8,
              48,
              31,
              35,
              33,
              39,
              51,
              9,
              2,
              32,
              49,
              53,
              50,
              16,
              46,
              36,
              24,
              29,
              11,
              23,
              6,
              4,
              40,
              27,
              13,
              12,
              37,
              47,
              20
            }
          }
        }
      }
    },
    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 {
          "38",
          "1 -0.56",
          "10 0.38",
          "11 0.2",
          "12 -0.2",
          "13 -0.2",
          "15 -0.03",
          "16 0.06",
          "17 0.42",
          "18 -0.29",
          "19 0.66",
          "2 -0.43",
          "20 0.57",
          "22 0.06",
          "23 0.48",
          "26 0.57",
          "27 -0.04",
          "28 0.28",
          "29 0.3",
          "3 -0.57",
          "30 0.3",
          "34 -0.15",
          "35 -0.15",
          "36 -0.01",
          "37 0.1",
          "39 0.1",
          "4 -0.57",
          "40 0.1",
          "41 0.1",
          "42 0.1",
          "47 0.15",
          "5 -0.57",
          "6 -0.28",
          "7 -0.47",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "8 -0.66",
          "9 -0.19"
        }
      },
      {
        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 { 12, 10, 0 }
      },
      {
        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 {
          "10",
          "1 1 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 21 24 25 hydrophobe",
          "5 6 27 34 35 36 rings",
          "6 1 10 11 15 17 18 rings",
          "6 7 11 14 15 16 20 rings",
          "6 8 29 30 31 32 33 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}