PC-Compounds ::= {
  {
    id {
      id cid 70019148
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18
      },
      aid2 {
        5,
        6,
        7,
        8,
        19,
        39,
        19,
        13,
        14,
        20,
        9,
        10,
        15,
        16,
        21,
        10,
        11,
        12,
        17,
        22,
        12,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        18,
        37,
        19,
        38
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 17,
        ltop 9,
        lbottom 37,
        right 18,
        rtop 19,
        rbottom 38,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 3688, 10, -4 },
              { -332, 10, -2 },
              { 52203, 10, -4 },
              { 50666, 10, -4 },
              { -375, 10, -4 },
              { -955, 10, -4 },
              { -40887, 10, -4 },
              { -19757, 10, -4 },
              { 7797, 10, -4 },
              { -14733, 10, -4 },
              { -11004, 10, -4 },
              { 2772, 10, -4 },
              { -8257, 10, -4 },
              { 1192, 10, -3 },
              { -47818, 10, -4 },
              { -50847, 10, -4 },
              { 22223, 10, -4 },
              { 31075, 10, -4 },
              { 45488, 10, -4 },
              { -6812, 10, -4 },
              { -34473, 10, -4 },
              { -21562, 10, -4 },
              { -14866, 10, -4 },
              { 9272, 10, -4 },
              { -2207, 10, -4 },
              { -11511, 10, -4 },
              { -17104, 10, -4 },
              { 18891, 10, -4 },
              { 9211, 10, -4 },
              { 17347, 10, -4 },
              { -40435, 10, -4 },
              { -53839, 10, -4 },
              { -54316, 10, -4 },
              { -45697, 10, -4 },
              { -5697, 10, -3 },
              { -57483, 10, -4 },
              { 25842, 10, -4 },
              { 28019, 10, -4 },
              { 61873, 10, -4 }
            },
            y {
              { 18044, 10, -4 },
              { -12021, 10, -4 },
              { -17266, 10, -4 },
              { 1158, 10, -4 },
              { 27184, 10, -4 },
              { 5259, 10, -4 },
              { -5845, 10, -4 },
              { -9895, 10, -4 },
              { -5541, 10, -4 },
              { 3081, 10, -4 },
              { -20695, 10, -4 },
              { -18517, 10, -4 },
              { 38542, 10, -4 },
              { 32249, 10, -4 },
              { -16613, 10, -4 },
              { 3792, 10, -4 },
              { -3528, 10, -4 },
              { -11277, 10, -4 },
              { -811, 10, -3 },
              { 22282, 10, -4 },
              { -154, 10, -4 },
              { 11446, 10, -4 },
              { -30825, 10, -4 },
              { -27198, 10, -4 },
              { 4376, 10, -3 },
              { 458, 10, -2 },
              { 34755, 10, -4 },
              { 37126, 10, -4 },
              { 39362, 10, -4 },
              { 23904, 10, -4 },
              { -23374, 10, -4 },
              { -12256, 10, -4 },
              { -22768, 10, -4 },
              { 11512, 10, -4 },
              { 8699, 10, -4 },
              { -1452, 10, -4 },
              { 5046, 10, -4 },
              { -19808, 10, -4 },
              { -15611, 10, -4 }
            },
            z {
              { -634, 10, -3 },
              { -4759, 10, -4 },
              { 9488, 10, -4 },
              { -3875, 10, -4 },
              { 3821, 10, -4 },
              { -5373, 10, -4 },
              { 5555, 10, -4 },
              { -4578, 10, -4 },
              { -4213, 10, -4 },
              { -5556, 10, -4 },
              { -3418, 10, -4 },
              { -3239, 10, -4 },
              { -2521, 10, -4 },
              { 11206, 10, -4 },
              { 13765, 10, -4 },
              { -713, 10, -4 },
              { -4001, 10, -4 },
              { 2627, 10, -4 },
              { 2123, 10, -4 },
              { 11254, 10, -4 },
              { 12423, 10, -4 },
              { -6679, 10, -4 },
              { -2689, 10, -4 },
              { -2507, 10, -4 },
              { -1002, 10, -3 },
              { 4995, 10, -4 },
              { -7734, 10, -4 },
              { 4304, 10, -4 },
              { 19067, 10, -4 },
              { 15776, 10, -4 },
              { 1821, 10, -3 },
              { 21796, 10, -4 },
              { 7448, 10, -4 },
              { -6518, 10, -4 },
              { 6914, 10, -4 },
              { -7678, 10, -4 },
              { -9633, 10, -4 },
              { 8589, 10, -4 },
              { 9483, 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 "042C684C00000001"
              },
              {
                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 { 613975, 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 { 40653, 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 {
                  "11680986 33 18050563246590182331",
                  "12507557 5 18341901809760915219",
                  "12507560 18 17822294565671987123",
                  "12553582 1 18412254056578986934",
                  "12788726 201 18337400353121589722",
                  "13140716 1 18196659712149951379",
                  "13257819 101 13542190420416288467",
                  "13862211 1 18410569591548315223",
                  "13899415 154 18340783627324545892",
                  "14466204 15 18339930307965699561",
                  "14787075 74 18113622317413230610",
                  "14790565 3 18411991264309385996",
                  "14955137 171 18340784718120210263",
                  "15042514 8 18122342385477573928",
                  "17980427 23 17275101790729230013",
                  "18785283 64 17974289025518125992",
                  "20510252 161 18268989800297822482",
                  "20600515 1 17846224383540269650",
                  "20642791 105 18118392956806459092",
                  "20642791 35 18270403935856103796",
                  "20671657 1 18052822734595729189",
                  "20681677 274 18046920543857798771",
                  "21029758 11 18411972576974584007",
                  "21029758 27 18408889554918127453",
                  "21041028 32 18411422821345760261",
                  "21304253 13 18202002127121482528",
                  "2297311 6 18342185427921129406",
                  "23366157 5 17901945566977962620",
                  "23402539 116 18201429272936488415",
                  "23557571 272 18200603480149044886",
                  "23558518 356 17974577888070583882",
                  "23845131 108 17262727581490679576",
                  "25147074 1 17700134589210125503",
                  "3286 77 18188779478143749095",
                  "352729 6 17693646027116985494",
                  "5104073 3 18124896792056245427",
                  "68521 5 18338801117517939052",
                  "69474 34 18271801336991743361",
                  "7364860 26 17981884447557904228",
                  "81228 2 18124338028693045396"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 36753, 10, -2 },
                  { 935, 10, -2 },
                  { 355, 10, -2 },
                  { 95, 10, -2 },
                  { 18, 10, -1 },
                  { 478, 10, -2 },
                  { 21, 10, -2 },
                  { -611, 10, -2 },
                  { 278, 10, -2 },
                  { 2, 10, -1 },
                  { 56, 10, -2 },
                  { -27, 10, -2 },
                  { -1, 10, -2 },
                  { 32, 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 { 747112, 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 { 2161, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              15,
              2,
              16,
              19,
              5,
              14,
              13,
              7,
              10,
              11,
              12,
              20,
              4,
              9,
              18,
              6,
              3,
              17,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "21",
          "1 -0.36",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "17 -0.18",
          "18 -0.14",
          "19 0.71",
          "2 -0.36",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "3 -0.65",
          "37 0.15",
          "38 0.15",
          "39 0.5",
          "4 -0.57",
          "5 0.28",
          "6 0.08",
          "7 0.28",
          "8 0.08",
          "9 0.03"
        }
      },
      {
        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 { 6, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 3 4 19 anion",
          "3 5 13 14 hydrophobe",
          "3 7 15 16 hydrophobe",
          "6 6 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}