PC-Compounds ::= {
  {
    id {
      id cid 70408715
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        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,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        17,
        17,
        18,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        30,
        33,
        34,
        35,
        35,
        35,
        36,
        36,
        36,
        37,
        37,
        37,
        38,
        38,
        38,
        39,
        39,
        40
      },
      aid2 {
        23,
        24,
        33,
        77,
        34,
        78,
        31,
        32,
        15,
        25,
        49,
        16,
        26,
        50,
        29,
        31,
        57,
        30,
        32,
        58,
        19,
        71,
        72,
        20,
        73,
        74,
        14,
        15,
        23,
        16,
        24,
        27,
        28,
        19,
        35,
        36,
        41,
        20,
        37,
        38,
        42,
        31,
        43,
        32,
        44,
        22,
        23,
        33,
        24,
        34,
        29,
        45,
        46,
        30,
        47,
        48,
        28,
        51,
        52,
        53,
        54,
        55,
        56,
        39,
        40,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        40,
        75,
        76
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 19,
        above 11,
        top 17,
        bottom 31,
        below 43,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 12,
        top 18,
        bottom 32,
        below 44,
        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
        },
        conformers {
          {
            x {
              { 23862, 10, -4 },
              { -23861, 10, -4 },
              { 24636, 10, -4 },
              { -24611, 10, -4 },
              { 63457, 10, -4 },
              { -63464, 10, -4 },
              { 25081, 10, -4 },
              { -25076, 10, -4 },
              { 53867, 10, -4 },
              { -53862, 10, -4 },
              { 8428, 10, -3 },
              { -84292, 10, -4 },
              { 6236, 10, -4 },
              { -6236, 10, -4 },
              { 12469, 10, -4 },
              { -12472, 10, -4 },
              { 64955, 10, -4 },
              { -64976, 10, -4 },
              { 71209, 10, -4 },
              { -71219, 10, -4 },
              { 6242, 10, -4 },
              { -6229, 10, -4 },
              { 1293, 10, -3 },
              { -12925, 10, -4 },
              { 31335, 10, -4 },
              { -31329, 10, -4 },
              { 6217, 10, -4 },
              { -6225, 10, -4 },
              { 448, 10, -2 },
              { -44789, 10, -4 },
              { 62585, 10, -4 },
              { -62589, 10, -4 },
              { 12479, 10, -4 },
              { -1246, 10, -3 },
              { 51478, 10, -4 },
              { 63558, 10, -4 },
              { -6359, 10, -3 },
              { -51497, 10, -4 },
              { 6234, 10, -4 },
              { -6208, 10, -4 },
              { 71859, 10, -4 },
              { -71883, 10, -4 },
              { 72731, 10, -4 },
              { -72735, 10, -4 },
              { 32951, 10, -4 },
              { 25133, 10, -4 },
              { -32954, 10, -4 },
              { -25121, 10, -4 },
              { 29855, 10, -4 },
              { -29849, 10, -4 },
              { 10546, 10, -4 },
              { -10555, 10, -4 },
              { 43589, 10, -4 },
              { 49334, 10, -4 },
              { -43569, 10, -4 },
              { -49321, 10, -4 },
              { 53725, 10, -4 },
              { -53719, 10, -4 },
              { 48282, 10, -4 },
              { 52217, 10, -4 },
              { 43626, 10, -4 },
              { 73162, 10, -4 },
              { 59712, 10, -4 },
              { 56575, 10, -4 },
              { -73197, 10, -4 },
              { -59752, 10, -4 },
              { -56605, 10, -4 },
              { -48309, 10, -4 },
              { -52229, 10, -4 },
              { -43643, 10, -4 },
              { 90408, 10, -4 },
              { 8871, 10, -3 },
              { -90424, 10, -4 },
              { -88715, 10, -4 },
              { 11014, 10, -4 },
              { -10981, 10, -4 },
              { 28198, 10, -4 },
              { -28161, 10, -4 }
            },
            y {
              { -15433, 10, -4 },
              { -15436, 10, -4 },
              { -40933, 10, -4 },
              { -4094, 10, -3 },
              { 3161, 10, -3 },
              { 31605, 10, -4 },
              { 104, 10, -2 },
              { 10401, 10, -4 },
              { 13217, 10, -4 },
              { 13217, 10, -4 },
              { 15802, 10, -4 },
              { 15791, 10, -4 },
              { -2579, 10, -4 },
              { -258, 10, -3 },
              { 9556, 10, -4 },
              { 9556, 10, -4 },
              { 521, 10, -3 },
              { 5197, 10, -4 },
              { 9487, 10, -4 },
              { 9479, 10, -4 },
              { -2804, 10, -3 },
              { -28041, 10, -4 },
              { -15309, 10, -4 },
              { -1531, 10, -3 },
              { 22849, 10, -4 },
              { 22851, 10, -4 },
              { 21626, 10, -4 },
              { 21626, 10, -4 },
              { 20485, 10, -4 },
              { 20488, 10, -4 },
              { 19435, 10, -4 },
              { 19431, 10, -4 },
              { -40174, 10, -4 },
              { -40175, 10, -4 },
              { -1962, 10, -4 },
              { 17036, 10, -4 },
              { 17021, 10, -4 },
              { -1973, 10, -4 },
              { -52244, 10, -4 },
              { -52245, 10, -4 },
              { -1958, 10, -4 },
              { -1974, 10, -4 },
              { 539, 10, -4 },
              { 533, 10, -4 },
              { 28767, 10, -4 },
              { 2867, 10, -3 },
              { 28765, 10, -4 },
              { 28675, 10, -4 },
              { 1771, 10, -4 },
              { 1772, 10, -4 },
              { 31335, 10, -4 },
              { 31335, 10, -4 },
              { 14611, 10, -4 },
              { 3008, 10, -3 },
              { 14617, 10, -4 },
              { 30084, 10, -4 },
              { 3076, 10, -4 },
              { 3076, 10, -4 },
              { -6024, 10, -4 },
              { -10309, 10, -4 },
              { 4815, 10, -4 },
              { 21912, 10, -4 },
              { 1361, 10, -3 },
              { 24566, 10, -4 },
              { 21894, 10, -4 },
              { 13592, 10, -4 },
              { 24553, 10, -4 },
              { -6037, 10, -4 },
              { -10317, 10, -4 },
              { 4807, 10, -4 },
              { 9439, 10, -4 },
              { 17383, 10, -4 },
              { 9426, 10, -4 },
              { 17375, 10, -4 },
              { -61706, 10, -4 },
              { -61707, 10, -4 },
              { -32089, 10, -4 },
              { -32096, 10, -4 }
            },
            z {
              { -12028, 10, -4 },
              { 11999, 10, -4 },
              { -1241, 10, -3 },
              { 12429, 10, -4 },
              { -358, 10, -3 },
              { 359, 10, -3 },
              { -12639, 10, -4 },
              { 12622, 10, -4 },
              { -13963, 10, -4 },
              { 13971, 10, -4 },
              { 4637, 10, -4 },
              { -4602, 10, -4 },
              { -3154, 10, -4 },
              { 3128, 10, -4 },
              { -6298, 10, -4 },
              { 627, 10, -3 },
              { 16155, 10, -4 },
              { -16134, 10, -4 },
              { 2666, 10, -4 },
              { -264, 10, -3 },
              { -3145, 10, -4 },
              { 314, 10, -3 },
              { -6521, 10, -4 },
              { 6502, 10, -4 },
              { -15784, 10, -4 },
              { 15768, 10, -4 },
              { -3155, 10, -4 },
              { 3117, 10, -4 },
              { -22443, 10, -4 },
              { 2244, 10, -3 },
              { -5091, 10, -4 },
              { 5105, 10, -4 },
              { -6283, 10, -4 },
              { 6289, 10, -4 },
              { 14779, 10, -4 },
              { 25789, 10, -4 },
              { -25773, 10, -4 },
              { -14768, 10, -4 },
              { -3128, 10, -4 },
              { 3144, 10, -4 },
              { 20823, 10, -4 },
              { -20793, 10, -4 },
              { -3498, 10, -4 },
              { 3528, 10, -4 },
              { -6688, 10, -4 },
              { -22704, 10, -4 },
              { 6671, 10, -4 },
              { 2268, 10, -3 },
              { -1492, 10, -3 },
              { 14908, 10, -4 },
              { -5348, 10, -4 },
              { 5305, 10, -4 },
              { -31613, 10, -4 },
              { -25159, 10, -4 },
              { 31611, 10, -4 },
              { 25157, 10, -4 },
              { -14505, 10, -4 },
              { 14517, 10, -4 },
              { 24437, 10, -4 },
              { 7733, 10, -4 },
              { 11292, 10, -4 },
              { 27724, 10, -4 },
              { 35463, 10, -4 },
              { 21995, 10, -4 },
              { -277, 10, -2 },
              { -35449, 10, -4 },
              { -21987, 10, -4 },
              { -24427, 10, -4 },
              { -7718, 10, -4 },
              { -1129, 10, -3 },
              { 9723, 10, -4 },
              { -4408, 10, -4 },
              { -9681, 10, -4 },
              { 4446, 10, -4 },
              { -5531, 10, -4 },
              { 5558, 10, -4 },
              { -14113, 10, -4 },
              { 1416, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "04325A0B00000001"
              },
              {
                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 { 1132431, 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 { 106625, 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 {
                  "10305334 12 17603309279795210314",
                  "10675989 125 18263932033872670223",
                  "10906281 52 18410857659157055879",
                  "11135609 187 18411136905657546205",
                  "11135926 11 18410581665529279777",
                  "11136131 41 18189053110162355891",
                  "11719270 70 18409453552812232153",
                  "11991303 11 18187364393113053603",
                  "12788726 201 17760951914753284358",
                  "12925494 130 18343022203683396682",
                  "13692114 37 18341890830959154662",
                  "14190465 44 18198336446066144920",
                  "15439362 3 18264493893320901965",
                  "20554085 129 18273211989294189336",
                  "20642791 105 18194414504561978203",
                  "4366758 6 18410852161603938401",
                  "4394409 98 18408880771736608324",
                  "5085150 59 18339080492187083067",
                  "563151 97 18340495456805869313",
                  "6371009 1 18410863156716032752",
                  "6691757 9 18342185496250222592",
                  "9961470 85 18340779178298226630"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 75808, 10, -2 },
                  { 1976, 10, -2 },
                  { 61, 10, -1 },
                  { 2, 10, 0 },
                  { 3, 10, -2 },
                  { 1129, 10, -2 },
                  { 0, 10, 0 },
                  { -2467, 10, -2 },
                  { 1, 10, -2 },
                  { -1, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -132, 10, -2 },
                  { -17, 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 { 1605196, 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 { 421, 10, 0 }
              }
            }
          }
        },
        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,
              11,
              31,
              63,
              48,
              28,
              22,
              78,
              75,
              72,
              69,
              76,
              5,
              46,
              85,
              9,
              30,
              64,
              80,
              73,
              58,
              52,
              39,
              16,
              86,
              25,
              59,
              74,
              23,
              44,
              68,
              49,
              71,
              50,
              32,
              19,
              27,
              55,
              21,
              40,
              20,
              26,
              37,
              54,
              77,
              35,
              61,
              83,
              51,
              84,
              7,
              60,
              87,
              47,
              82,
              41,
              45,
              42,
              6,
              24,
              33,
              43,
              53,
              62,
              67,
              57,
              66,
              29,
              79,
              38,
              70,
              36,
              81,
              12,
              15,
              8,
              13,
              10,
              34,
              14,
              18,
              65,
              17,
              3,
              56,
              2,
              4
            }
          }
        }
      }
    },
    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 {
          "48",
          "1 -0.57",
          "10 -0.73",
          "11 -0.99",
          "12 -0.99",
          "13 0.09",
          "14 0.09",
          "15 0.1",
          "16 0.1",
          "19 0.33",
          "2 -0.57",
          "20 0.33",
          "21 0.09",
          "22 0.09",
          "23 0.4",
          "24 0.4",
          "25 0.37",
          "26 0.37",
          "27 -0.15",
          "28 -0.15",
          "29 0.3",
          "3 -0.53",
          "30 0.3",
          "31 0.57",
          "32 0.57",
          "33 0.08",
          "34 0.08",
          "39 -0.15",
          "4 -0.53",
          "40 -0.15",
          "49 0.4",
          "5 -0.57",
          "50 0.4",
          "51 0.15",
          "52 0.15",
          "57 0.37",
          "58 0.37",
          "6 -0.57",
          "7 -0.87",
          "71 0.36",
          "72 0.36",
          "73 0.36",
          "74 0.36",
          "75 0.15",
          "76 0.15",
          "77 0.45",
          "78 0.45",
          "8 -0.87",
          "9 -0.73"
        }
      },
      {
        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 { 14, 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 {
          "21",
          "1 1 acceptor",
          "1 10 donor",
          "1 11 cation",
          "1 11 donor",
          "1 12 cation",
          "1 12 donor",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "1 8 cation",
          "1 8 donor",
          "1 9 donor",
          "3 17 35 36 hydrophobe",
          "3 18 37 38 hydrophobe",
          "6 13 14 15 16 27 28 rings",
          "6 13 14 21 22 23 24 rings",
          "6 21 22 33 34 39 40 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 359
    }
  }
}