PC-Compounds ::= {
  {
    id {
      id cid 60193908
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        26,
        26,
        27,
        27,
        28,
        28,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33
      },
      aid2 {
        16,
        22,
        57,
        25,
        29,
        32,
        10,
        11,
        16,
        12,
        15,
        25,
        14,
        19,
        42,
        25,
        30,
        56,
        10,
        11,
        12,
        13,
        34,
        35,
        36,
        37,
        38,
        39,
        14,
        17,
        15,
        22,
        40,
        18,
        19,
        26,
        20,
        21,
        41,
        27,
        23,
        43,
        44,
        24,
        45,
        46,
        47,
        48,
        24,
        49,
        50,
        51,
        52,
        28,
        53,
        29,
        54,
        29,
        55,
        31,
        58,
        59,
        33,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67
      },
      order {
        double,
        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,
        double,
        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
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 6,
        top 14,
        bottom 22,
        below 40,
        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
        },
        conformers {
          {
            x {
              { -31579, 10, -4 },
              { 41767, 10, -4 },
              { 30416, 10, -4 },
              { -25381, 10, -4 },
              { -17535, 10, -4 },
              { 24553, 10, -4 },
              { 13445, 10, -4 },
              { 43901, 10, -4 },
              { 76, 10, -4 },
              { -4914, 10, -4 },
              { -12905, 10, -4 },
              { 12577, 10, -4 },
              { 183, 10, -3 },
              { 14549, 10, -4 },
              { 27451, 10, -4 },
              { -29528, 10, -4 },
              { -7451, 10, -4 },
              { -4035, 10, -3 },
              { 167, 10, -4 },
              { -40565, 10, -4 },
              { -54093, 10, -4 },
              { 34962, 10, -4 },
              { -54728, 10, -4 },
              { -59605, 10, -4 },
              { 32781, 10, -4 },
              { -21443, 10, -4 },
              { -5559, 10, -4 },
              { -27284, 10, -4 },
              { -19447, 10, -4 },
              { 53357, 10, -4 },
              { 64716, 10, -4 },
              { -16815, 10, -4 },
              { 72635, 10, -4 },
              { -581, 10, -3 },
              { -1, 10, -4 },
              { -11855, 10, -4 },
              { -18954, 10, -4 },
              { 11991, 10, -4 },
              { 13602, 10, -4 },
              { 33362, 10, -4 },
              { -38959, 10, -4 },
              { 21192, 10, -4 },
              { -3807, 10, -3 },
              { -33339, 10, -4 },
              { -53969, 10, -4 },
              { -60551, 10, -4 },
              { 42496, 10, -4 },
              { 28269, 10, -4 },
              { -60985, 10, -4 },
              { -54986, 10, -4 },
              { -55415, 10, -4 },
              { -70509, 10, -4 },
              { -27814, 10, -4 },
              { 1079, 10, -4 },
              { -38083, 10, -4 },
              { 46343, 10, -4 },
              { 46528, 10, -4 },
              { 57312, 10, -4 },
              { 48121, 10, -4 },
              { 60721, 10, -4 },
              { 71487, 10, -4 },
              { -11533, 10, -4 },
              { -9981, 10, -4 },
              { -23195, 10, -4 },
              { 76649, 10, -4 },
              { 66459, 10, -4 },
              { 81055, 10, -4 }
            },
            y {
              { 24408, 10, -4 },
              { -21665, 10, -4 },
              { 30526, 10, -4 },
              { -55633, 10, -4 },
              { 16354, 10, -4 },
              { 8833, 10, -4 },
              { -26744, 10, -4 },
              { 13264, 10, -4 },
              { 7347, 10, -4 },
              { 14298, 10, -4 },
              { 12018, 10, -4 },
              { 13604, 10, -4 },
              { -8036, 10, -4 },
              { -1323, 10, -3 },
              { -5818, 10, -4 },
              { 20998, 10, -4 },
              { -18507, 10, -4 },
              { 21608, 10, -4 },
              { -30235, 10, -4 },
              { 35411, 10, -4 },
              { 19757, 10, -4 },
              { -9431, 10, -4 },
              { 40734, 10, -4 },
              { 33872, 10, -4 },
              { 18405, 10, -4 },
              { -19521, 10, -4 },
              { -42836, 10, -4 },
              { -32066, 10, -4 },
              { -43541, 10, -4 },
              { 21738, 10, -4 },
              { 26348, 10, -4 },
              { -67012, 10, -4 },
              { 14751, 10, -4 },
              { 8026, 10, -4 },
              { 23718, 10, -4 },
              { 20391, 10, -4 },
              { 4234, 10, -4 },
              { 24537, 10, -4 },
              { 10514, 10, -4 },
              { -8738, 10, -4 },
              { 13696, 10, -4 },
              { -33224, 10, -4 },
              { 34756, 10, -4 },
              { 42269, 10, -4 },
              { 1441, 10, -3 },
              { 14069, 10, -4 },
              { -1836, 10, -4 },
              { -10453, 10, -4 },
              { 37817, 10, -4 },
              { 51639, 10, -4 },
              { 38765, 10, -4 },
              { 33997, 10, -4 },
              { -10748, 10, -4 },
              { -51372, 10, -4 },
              { -32763, 10, -4 },
              { 3479, 10, -4 },
              { -23745, 10, -4 },
              { 15941, 10, -4 },
              { 30438, 10, -4 },
              { 32422, 10, -4 },
              { 3276, 10, -3 },
              { -68669, 10, -4 },
              { -66404, 10, -4 },
              { -75758, 10, -4 },
              { 8337, 10, -4 },
              { 8612, 10, -4 },
              { 1855, 10, -3 }
            },
            z {
              { 17783, 10, -4 },
              { -14953, 10, -4 },
              { 229, 10, -3 },
              { 5617, 10, -4 },
              { 1498, 10, -4 },
              { -3746, 10, -4 },
              { -1255, 10, -4 },
              { 9151, 10, -4 },
              { -4571, 10, -4 },
              { 8337, 10, -4 },
              { -11536, 10, -4 },
              { -10997, 10, -4 },
              { -2977, 10, -4 },
              { -3011, 10, -4 },
              { -4248, 10, -4 },
              { 6143, 10, -4 },
              { -796, 10, -4 },
              { -4201, 10, -4 },
              { 138, 10, -4 },
              { -10863, 10, -4 },
              { 2252, 10, -4 },
              { -17043, 10, -4 },
              { -8958, 10, -4 },
              { 3674, 10, -4 },
              { 2565, 10, -4 },
              { 64, 10, -3 },
              { 2256, 10, -4 },
              { 2765, 10, -4 },
              { 3532, 10, -4 },
              { 16061, 10, -4 },
              { 7008, 10, -4 },
              { 6308, 10, -4 },
              { 1137, 10, -4 },
              { 17254, 10, -4 },
              { 10958, 10, -4 },
              { -18518, 10, -4 },
              { -16236, 10, -4 },
              { -10891, 10, -4 },
              { -21472, 10, -4 },
              { 4474, 10, -4 },
              { -11633, 10, -4 },
              { -834, 10, -4 },
              { -21508, 10, -4 },
              { -6277, 10, -4 },
              { 11801, 10, -4 },
              { -4562, 10, -4 },
              { -19397, 10, -4 },
              { -25656, 10, -4 },
              { -17478, 10, -4 },
              { -8156, 10, -4 },
              { 12541, 10, -4 },
              { 4519, 10, -4 },
              { 153, 10, -4 },
              { 2841, 10, -4 },
              { 3834, 10, -4 },
              { 8548, 10, -4 },
              { -23172, 10, -4 },
              { 24471, 10, -4 },
              { 20171, 10, -4 },
              { -12, 10, -2 },
              { 12767, 10, -4 },
              { -3144, 10, -4 },
              { 14846, 10, -4 },
              { 7959, 10, -4 },
              { 9047, 10, -4 },
              { -5493, 10, -4 },
              { -4739, 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 "03967C7400000001"
              },
              {
                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 { 751207, 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 { 71232, 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 {
                  "10074138 170 18122594353696853856",
                  "10411042 1 17617095153963518643",
                  "10675989 125 18052815841079040177",
                  "1100329 8 18267303127722707778",
                  "11136131 41 18188484680295025123",
                  "12597179 24 18344143687910061204",
                  "12608794 3 17973695040537017346",
                  "12788726 201 17829900076416265904",
                  "12925494 130 18343012303799428320",
                  "13140716 1 18338795620392271138",
                  "13540713 4 18201732790412940198",
                  "13692114 37 18335983095645226859",
                  "138480 1 17328304645984237439",
                  "13911987 19 17902822685373082676",
                  "13955234 65 17978509733362055593",
                  "140371 6 18120373417375453239",
                  "14910700 183 17976526231223091154",
                  "15324884 4 18045815340838594995",
                  "15400415 2 18337670802654358413",
                  "15927050 60 18411694374869058382",
                  "17980427 26 18051954953506997629",
                  "19301679 30 18048320234802467594",
                  "19319366 153 18198330772540375701",
                  "21033648 29 18335426703574681813",
                  "21639891 77 17985828361418087960",
                  "22182313 1 17916600863808628636",
                  "23845131 108 18410288090859218817",
                  "3178227 256 18121797027446336233",
                  "345986 75 17466753367594677898",
                  "3886686 26 18266152004174550218",
                  "4058900 60 18269556039806692928",
                  "4403749 210 18334289886119285865",
                  "4409770 3 18265043816432877187",
                  "59755656 520 18410565185101663220",
                  "6371380 46 18267589005457316734",
                  "653340 110 18338233890056522667",
                  "6695519 79 18268451061502655585",
                  "6697151 62 16819654048868320149",
                  "7399639 24 18044370535632477949",
                  "77188 2 17328299654904763143",
                  "9658208 31 18410584967820644942",
                  "9777508 108 18410854403703435081",
                  "9896288 288 18192980737943505922"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 63572, 10, -2 },
                  { 1253, 10, -2 },
                  { 82, 10, -1 },
                  { 118, 10, -2 },
                  { 1046, 10, -2 },
                  { 1458, 10, -2 },
                  { 6, 10, -2 },
                  { -2002, 10, -2 },
                  { -161, 10, -2 },
                  { -983, 10, -2 },
                  { -163, 10, -2 },
                  { 56, 10, -2 },
                  { -49, 10, -2 },
                  { 262, 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 { 1368138, 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 { 3532, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              8,
              16,
              29,
              18,
              26,
              3,
              12,
              5,
              28,
              24,
              21,
              25,
              20,
              23,
              30,
              2,
              9,
              10,
              6,
              27,
              4,
              11,
              22,
              19,
              7,
              17,
              15,
              13,
              14
            }
          }
        }
      }
    },
    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 {
          "32",
          "1 -0.57",
          "10 0.22",
          "11 0.22",
          "12 0.3",
          "13 -0.16",
          "14 -0.33",
          "15 0.48",
          "16 0.57",
          "18 0.06",
          "19 -0.15",
          "2 -0.68",
          "22 0.28",
          "25 0.69",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.08",
          "3 -0.57",
          "30 0.3",
          "32 0.28",
          "4 -0.36",
          "42 0.27",
          "5 -0.51",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.37",
          "57 0.4",
          "6 -0.66",
          "7 0.03",
          "8 -0.73",
          "9 0.16"
        }
      },
      {
        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 { 102, 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 {
          "14",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 33 hydrophobe",
          "1 4 acceptor",
          "1 7 cation",
          "1 7 donor",
          "1 8 donor",
          "4 5 9 10 11 rings",
          "5 18 20 21 23 24 rings",
          "5 7 13 14 17 19 rings",
          "6 17 19 26 27 28 29 rings",
          "6 6 9 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}