PC-Compounds ::= {
  {
    id {
      id cid 60157299
    },
    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,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        35,
        35,
        36
      },
      aid2 {
        11,
        12,
        22,
        33,
        21,
        22,
        26,
        27,
        36,
        14,
        21,
        25,
        26,
        28,
        29,
        12,
        13,
        14,
        22,
        11,
        16,
        17,
        37,
        18,
        38,
        24,
        39,
        15,
        40,
        41,
        18,
        21,
        23,
        42,
        19,
        43,
        44,
        20,
        45,
        46,
        47,
        20,
        48,
        49,
        50,
        51,
        26,
        52,
        53,
        54,
        55,
        56,
        27,
        57,
        58,
        34,
        30,
        59,
        60,
        31,
        61,
        62,
        32,
        63,
        64,
        32,
        65,
        66,
        67,
        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,
        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,
        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 9,
        above 12,
        top 13,
        bottom 14,
        below 22,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 10,
        bottom 18,
        below 38,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 9,
        bottom 24,
        below 39,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 13,
        top 21,
        bottom 23,
        below 42,
        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
        },
        conformers {
          {
            x {
              { 25713, 10, -4 },
              { 23307, 10, -4 },
              { -19417, 10, -4 },
              { 2708, 10, -4 },
              { -37568, 10, -4 },
              { 29958, 10, -4 },
              { 811, 10, -4 },
              { -56045, 10, -4 },
              { 4589, 10, -4 },
              { 43258, 10, -4 },
              { 28581, 10, -4 },
              { 11689, 10, -4 },
              { -10652, 10, -4 },
              { 8694, 10, -4 },
              { -18863, 10, -4 },
              { 48197, 10, -4 },
              { 52592, 10, -4 },
              { 19862, 10, -4 },
              { 63383, 10, -4 },
              { 66212, 10, -4 },
              { -1265, 10, -3 },
              { 9791, 10, -4 },
              { -33366, 10, -4 },
              { 10263, 10, -4 },
              { 6647, 10, -4 },
              { -4244, 10, -3 },
              { 17764, 10, -4 },
              { -65499, 10, -4 },
              { -62073, 10, -4 },
              { -76749, 10, -4 },
              { -73276, 10, -4 },
              { -83535, 10, -4 },
              { 29557, 10, -4 },
              { 18356, 10, -4 },
              { 31775, 10, -4 },
              { 38426, 10, -4 },
              { 45108, 10, -4 },
              { 26805, 10, -4 },
              { 7676, 10, -4 },
              { -14056, 10, -4 },
              { -13442, 10, -4 },
              { -18404, 10, -4 },
              { 44535, 10, -4 },
              { 45184, 10, -4 },
              { 52793, 10, -4 },
              { 49612, 10, -4 },
              { 22631, 10, -4 },
              { 67788, 10, -4 },
              { 67733, 10, -4 },
              { 71793, 10, -4 },
              { 72251, 10, -4 },
              { -34518, 10, -4 },
              { -36486, 10, -4 },
              { 15007, 10, -4 },
              { -193, 10, -4 },
              { 15406, 10, -4 },
              { 999, 10, -3 },
              { -1004, 10, -4 },
              { -69537, 10, -4 },
              { -60411, 10, -4 },
              { -54742, 10, -4 },
              { -66038, 10, -4 },
              { -84129, 10, -4 },
              { -72651, 10, -4 },
              { -68992, 10, -4 },
              { -78212, 10, -4 },
              { -88905, 10, -4 },
              { -90973, 10, -4 },
              { 39594, 10, -4 },
              { 23987, 10, -4 },
              { 30417, 10, -4 },
              { 10158, 10, -4 },
              { 36066, 10, -4 },
              { 48649, 10, -4 }
            },
            y {
              { 22841, 10, -4 },
              { 3167, 10, -4 },
              { -20428, 10, -4 },
              { 1411, 10, -4 },
              { -2438, 10, -4 },
              { -28621, 10, -4 },
              { -10048, 10, -4 },
              { -1609, 10, -4 },
              { 11308, 10, -4 },
              { 11891, 10, -4 },
              { 15753, 10, -4 },
              { 24968, 10, -4 },
              { 13142, 10, -4 },
              { 139, 10, -3 },
              { 3662, 10, -4 },
              { 5319, 10, -4 },
              { 23884, 10, -4 },
              { 3609, 10, -4 },
              { 6537, 10, -4 },
              { 18415, 10, -4 },
              { -10225, 10, -4 },
              { 4721, 10, -4 },
              { 3111, 10, -4 },
              { 34706, 10, -4 },
              { -22278, 10, -4 },
              { -568, 10, -4 },
              { -27559, 10, -4 },
              { -5123, 10, -4 },
              { 122, 10, -4 },
              { 5151, 10, -4 },
              { 10493, 10, -4 },
              { 7126, 10, -4 },
              { -2964, 10, -4 },
              { -31732, 10, -4 },
              { -35606, 10, -4 },
              { -33525, 10, -4 },
              { 5175, 10, -4 },
              { 22573, 10, -4 },
              { 29929, 10, -4 },
              { 12528, 10, -4 },
              { 23316, 10, -4 },
              { 7839, 10, -4 },
              { 10685, 10, -4 },
              { -5162, 10, -4 },
              { 27984, 10, -4 },
              { 31936, 10, -4 },
              { -3112, 10, -4 },
              { 7944, 10, -4 },
              { -2578, 10, -4 },
              { 15021, 10, -4 },
              { 26079, 10, -4 },
              { -4119, 10, -4 },
              { 13004, 10, -4 },
              { 30821, 10, -4 },
              { 37012, 10, -4 },
              { 44099, 10, -4 },
              { -20406, 10, -4 },
              { -30089, 10, -4 },
              { -15037, 10, -4 },
              { -5886, 10, -4 },
              { 3095, 10, -4 },
              { -964, 10, -3 },
              { 1956, 10, -4 },
              { 14746, 10, -4 },
              { 2038, 10, -3 },
              { 1107, 10, -3 },
              { -2028, 10, -4 },
              { 1514, 10, -3 },
              { -6118, 10, -4 },
              { -11744, 10, -4 },
              { 4358, 10, -4 },
              { -31944, 10, -4 },
              { -39416, 10, -4 },
              { -34939, 10, -4 }
            },
            z {
              { 2856, 10, -4 },
              { 18712, 10, -4 },
              { -67, 10, -4 },
              { 29022, 10, -4 },
              { -18245, 10, -4 },
              { -8105, 10, -4 },
              { -5301, 10, -4 },
              { -4182, 10, -4 },
              { 6964, 10, -4 },
              { -8727, 10, -4 },
              { -9234, 10, -4 },
              { 4865, 10, -4 },
              { 8331, 10, -4 },
              { -3826, 10, -4 },
              { -368, 10, -4 },
              { -21577, 10, -4 },
              { -7414, 10, -4 },
              { -11031, 10, -4 },
              { -20771, 10, -4 },
              { -11557, 10, -4 },
              { -1358, 10, -4 },
              { 1961, 10, -3 },
              { 4402, 10, -4 },
              { 16565, 10, -4 },
              { -10799, 10, -4 },
              { -7066, 10, -4 },
              { -2199, 10, -4 },
              { -148, 10, -2 },
              { 9094, 10, -4 },
              { -15708, 10, -4 },
              { 8647, 10, -4 },
              { -2164, 10, -4 },
              { 30032, 10, -4 },
              { 10895, 10, -4 },
              { 13182, 10, -4 },
              { 1321, 10, -4 },
              { -217, 10, -4 },
              { -17652, 10, -4 },
              { -4086, 10, -4 },
              { 18734, 10, -4 },
              { 5239, 10, -4 },
              { -10535, 10, -4 },
              { -30417, 10, -4 },
              { -2248, 10, -3 },
              { 2733, 10, -4 },
              { -14243, 10, -4 },
              { -19075, 10, -4 },
              { -30694, 10, -4 },
              { -16511, 10, -4 },
              { -2754, 10, -4 },
              { -16517, 10, -4 },
              { 12549, 10, -4 },
              { 7965, 10, -4 },
              { 25638, 10, -4 },
              { 18768, 10, -4 },
              { 14233, 10, -4 },
              { -21065, 10, -4 },
              { -11585, 10, -4 },
              { -1243, 10, -3 },
              { -24461, 10, -4 },
              { 16608, 10, -4 },
              { 1213, 10, -3 },
              { -23147, 10, -4 },
              { -19102, 10, -4 },
              { 6577, 10, -4 },
              { 1841, 10, -3 },
              { 61, 10, -3 },
              { -2861, 10, -4 },
              { 27063, 10, -4 },
              { 33432, 10, -4 },
              { 38111, 10, -4 },
              { 17932, 10, -4 },
              { 22335, 10, -4 },
              { -1866, 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 "0395ED7300000001"
              },
              {
                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 { 841028, 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 { 50778, 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 {
                  "10165383 225 18334580174041288853",
                  "10483366 6 18342184371121602740",
                  "10675989 125 18340208596024526532",
                  "10693767 8 17846783983683250542",
                  "11578080 2 16515978037710922154",
                  "11607047 403 14562528475456288290",
                  "12539765 74 16443355290474916686",
                  "12597179 24 17749401398584298338",
                  "13540713 5 18126576612882116945",
                  "13617811 41 18412541020360761368",
                  "15183329 4 17846501427007783317",
                  "1577012 14 18130790032841836237",
                  "15840311 113 12540699249450410286",
                  "15927050 60 18337955713383476695",
                  "19319366 153 18408039602751000038",
                  "20554085 129 18271515503451363608",
                  "20771845 171 18187363225335785782",
                  "21792965 106 18266451019682185089",
                  "21927370 108 17902222318166692858",
                  "23559900 14 17774440615427531033",
                  "25019877 29 13262670500583164472",
                  "25147074 1 18129109931049252369",
                  "27425 322 16371297756714490286",
                  "3004659 81 17203890769448129301",
                  "3411729 13 17530963596778919286",
                  "4073 2 18187372064742679291",
                  "4093350 32 18040151794861366307",
                  "4098825 35 18187928310030553805",
                  "4340502 62 16588023536925622344",
                  "46194498 28 17749944458222204047",
                  "504579 68 17917138486677632893",
                  "5104073 3 17774999099569863979",
                  "513532 50 17132105870803852458",
                  "5265222 85 17683542984579826788",
                  "57527306 92 16732979886105307772",
                  "59521660 218 18187086122567457654",
                  "59755656 215 18335704952935449157",
                  "6086070 43 17988926721251072531",
                  "6669772 16 17748547039009890371",
                  "70251023 43 18121507856337234494"
                }
              },
              {
                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 },
                  { 1721, 10, -2 },
                  { 352, 10, -2 },
                  { 218, 10, -2 },
                  { 3516, 10, -2 },
                  { 246, 10, -2 },
                  { 1, 10, 0 },
                  { -629, 10, -2 },
                  { -891, 10, -2 },
                  { -633, 10, -2 },
                  { 89, 10, -2 },
                  { -162, 10, -2 },
                  { -28, 10, -2 },
                  { -166, 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 { 1488926, 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 { 383, 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,
              62,
              28,
              54,
              30,
              50,
              64,
              87,
              14,
              19,
              51,
              36,
              59,
              26,
              16,
              52,
              39,
              24,
              15,
              43,
              66,
              84,
              49,
              70,
              17,
              41,
              38,
              11,
              79,
              53,
              74,
              22,
              27,
              10,
              31,
              3,
              34,
              75,
              80,
              48,
              35,
              47,
              83,
              68,
              57,
              60,
              20,
              85,
              63,
              42,
              23,
              61,
              78,
              72,
              13,
              76,
              2,
              33,
              73,
              25,
              40,
              18,
              56,
              81,
              71,
              67,
              32,
              9,
              82,
              58,
              5,
              45,
              29,
              21,
              8,
              4,
              65,
              46,
              12,
              44,
              7,
              86,
              6,
              77,
              37,
              69,
              55
            }
          }
        }
      }
    },
    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 {
          "30",
          "1 -0.56",
          "11 0.42",
          "12 0.28",
          "14 -0.03",
          "15 0.06",
          "18 -0.29",
          "2 -0.43",
          "21 0.57",
          "22 0.66",
          "23 0.06",
          "25 0.48",
          "26 0.57",
          "27 -0.04",
          "28 0.3",
          "29 0.3",
          "3 -0.57",
          "33 0.28",
          "34 -0.15",
          "35 -0.15",
          "36 -0.01",
          "4 -0.57",
          "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 0.2"
        }
      },
      {
        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 { 114, 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 {
          "10",
          "1 1 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "5 10 16 17 19 20 rings",
          "5 6 27 34 35 36 rings",
          "6 1 9 11 12 14 18 rings",
          "6 7 9 13 14 15 21 rings",
          "6 8 28 29 30 31 32 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
    }
  }
}