PC-Compounds ::= {
  {
    id {
      id cid 51753526
    },
    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,
        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,
        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,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
        13,
        16,
        21,
        31,
        6,
        13,
        43,
        12,
        15,
        16,
        7,
        8,
        32,
        9,
        33,
        34,
        10,
        35,
        36,
        11,
        37,
        38,
        11,
        39,
        40,
        41,
        42,
        13,
        14,
        44,
        17,
        18,
        21,
        45,
        46,
        19,
        22,
        25,
        23,
        47,
        20,
        48,
        49,
        26,
        50,
        51,
        27,
        24,
        52,
        24,
        53,
        28,
        54,
        55,
        56,
        29,
        57,
        58,
        30,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        31,
        66,
        67
      },
      order {
        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,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 5,
        top 13,
        bottom 14,
        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
        },
        conformers {
          {
            x {
              { -5395, 10, -4 },
              { 22873, 10, -4 },
              { 11734, 10, -4 },
              { -21752, 10, -4 },
              { 13399, 10, -4 },
              { -32435, 10, -4 },
              { -40198, 10, -4 },
              { -41764, 10, -4 },
              { -48869, 10, -4 },
              { -50432, 10, -4 },
              { -58144, 10, -4 },
              { 74, 10, -4 },
              { -9025, 10, -4 },
              { -5321, 10, -4 },
              { 14332, 10, -4 },
              { 24073, 10, -4 },
              { -2528, 10, -4 },
              { -13206, 10, -4 },
              { 3766, 10, -3 },
              { 4872, 10, -3 },
              { 16804, 10, -4 },
              { -762, 10, -3 },
              { -18297, 10, -4 },
              { -15504, 10, -4 },
              { 5891, 10, -4 },
              { 62136, 10, -4 },
              { 2335, 10, -3 },
              { -20944, 10, -4 },
              { 73076, 10, -4 },
              { 22231, 10, -4 },
              { 15079, 10, -4 },
              { -27781, 10, -4 },
              { -46689, 10, -4 },
              { -3334, 10, -3 },
              { -35957, 10, -4 },
              { -48329, 10, -4 },
              { -54818, 10, -4 },
              { -42496, 10, -4 },
              { -44199, 10, -4 },
              { -57496, 10, -4 },
              { -63699, 10, -4 },
              { -65551, 10, -4 },
              { -23841, 10, -4 },
              { 229, 10, -4 },
              { 22608, 10, -4 },
              { 5477, 10, -4 },
              { -1549, 10, -3 },
              { 40301, 10, -4 },
              { 36909, 10, -4 },
              { 4603, 10, -3 },
              { 49612, 10, -4 },
              { -5448, 10, -4 },
              { -24374, 10, -4 },
              { 6646, 10, -4 },
              { 1555, 10, -4 },
              { 16093, 10, -4 },
              { 65018, 10, -4 },
              { 61234, 10, -4 },
              { 28333, 10, -4 },
              { -30353, 10, -4 },
              { -23054, 10, -4 },
              { -13739, 10, -4 },
              { 74454, 10, -4 },
              { 70648, 10, -4 },
              { 82585, 10, -4 },
              { 26134, 10, -4 },
              { 11711, 10, -4 }
            },
            y {
              { -20182, 10, -4 },
              { -19382, 10, -4 },
              { 21995, 10, -4 },
              { -17599, 10, -4 },
              { -7658, 10, -4 },
              { -24463, 10, -4 },
              { -14847, 10, -4 },
              { -31527, 10, -4 },
              { -5063, 10, -4 },
              { -21715, 10, -4 },
              { -12331, 10, -4 },
              { -7975, 10, -4 },
              { -16021, 10, -4 },
              { 5919, 10, -4 },
              { -797, 10, -4 },
              { -13673, 10, -4 },
              { 1269, 10, -3 },
              { 11967, 10, -4 },
              { -12864, 10, -4 },
              { -19685, 10, -4 },
              { 1392, 10, -3 },
              { 25509, 10, -4 },
              { 24786, 10, -4 },
              { 31556, 10, -4 },
              { 6419, 10, -4 },
              { -19031, 10, -4 },
              { 21348, 10, -4 },
              { 45264, 10, -4 },
              { -2613, 10, -3 },
              { 34855, 10, -4 },
              { 34717, 10, -4 },
              { -32102, 10, -4 },
              { -20696, 10, -4 },
              { -9229, 10, -4 },
              { -37672, 10, -4 },
              { -38355, 10, -4 },
              { 995, 10, -4 },
              { 1879, 10, -4 },
              { -15833, 10, -4 },
              { -27308, 10, -4 },
              { -5018, 10, -4 },
              { -18091, 10, -4 },
              { -13411, 10, -4 },
              { -13671, 10, -4 },
              { -4916, 10, -4 },
              { -2015, 10, -4 },
              { 7169, 10, -4 },
              { -2377, 10, -4 },
              { -17862, 10, -4 },
              { -30166, 10, -4 },
              { -14895, 10, -4 },
              { 30843, 10, -4 },
              { 29415, 10, -4 },
              { 12891, 10, -4 },
              { -3011, 10, -4 },
              { 4806, 10, -4 },
              { -857, 10, -3 },
              { -23658, 10, -4 },
              { 17618, 10, -4 },
              { 46719, 10, -4 },
              { 46999, 10, -4 },
              { 52757, 10, -4 },
              { -21559, 10, -4 },
              { -36709, 10, -4 },
              { -25525, 10, -4 },
              { 43596, 10, -4 },
              { 42411, 10, -4 }
            },
            z {
              { 16444, 10, -4 },
              { -1547, 10, -3 },
              { 2306, 10, -3 },
              { 155, 10, -4 },
              { 2157, 10, -4 },
              { 7076, 10, -4 },
              { 16135, 10, -4 },
              { -2818, 10, -4 },
              { 8213, 10, -4 },
              { -10709, 10, -4 },
              { -1478, 10, -4 },
              { -3746, 10, -4 },
              { 5459, 10, -4 },
              { -6227, 10, -4 },
              { 15022, 10, -4 },
              { -4596, 10, -4 },
              { -18098, 10, -4 },
              { 3562, 10, -4 },
              { 2241, 10, -4 },
              { -583, 10, -3 },
              { 13377, 10, -4 },
              { -20179, 10, -4 },
              { 1482, 10, -4 },
              { -1039, 10, -3 },
              { -28721, 10, -4 },
              { 1458, 10, -4 },
              { 3827, 10, -4 },
              { -12608, 10, -4 },
              { -6358, 10, -4 },
              { 7905, 10, -4 },
              { 19656, 10, -4 },
              { 13428, 10, -4 },
              { 22779, 10, -4 },
              { 22584, 10, -4 },
              { -9802, 10, -4 },
              { 2727, 10, -4 },
              { 15142, 10, -4 },
              { 2619, 10, -4 },
              { -17546, 10, -4 },
              { -16951, 10, -4 },
              { -7456, 10, -4 },
              { 4204, 10, -4 },
              { -8858, 10, -4 },
              { -13103, 10, -4 },
              { 20859, 10, -4 },
              { 21268, 10, -4 },
              { 13029, 10, -4 },
              { 3858, 10, -4 },
              { 11961, 10, -4 },
              { -7649, 10, -4 },
              { -1566, 10, -3 },
              { -29403, 10, -4 },
              { 9211, 10, -4 },
              { -37536, 10, -4 },
              { -32184, 10, -4 },
              { -25151, 10, -4 },
              { 3016, 10, -4 },
              { 11355, 10, -4 },
              { -5002, 10, -4 },
              { -7193, 10, -4 },
              { -23215, 10, -4 },
              { -9182, 10, -4 },
              { -16209, 10, -4 },
              { -7784, 10, -4 },
              { -972, 10, -4 },
              { 2899, 10, -4 },
              { 26448, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "0315B23600000001"
              },
              {
                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 { 589188, 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 { 40597, 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 {
                  "10764073 3 18130796628999304589",
                  "12293681 4 17984702221066649672",
                  "12788726 201 18043555882935054790",
                  "12988421 55 16623446649573414912",
                  "14955137 171 17846495929190869872",
                  "15081414 286 18191023620004105473",
                  "15664445 248 17972883841126176228",
                  "1601671 61 17829038059316329585",
                  "17492 89 18052537970107651643",
                  "17980427 23 16056332643221391499",
                  "17980427 26 16770121504438673928",
                  "19319366 153 17114648624169108269",
                  "20739085 24 17976808010888894889",
                  "229495 10 17844227726264487345",
                  "23419403 2 18337936987151025501",
                  "23559900 14 18188773988537293219",
                  "437815 12 18342741806047281234",
                  "513532 50 17984997143801878583",
                  "5171179 24 18342165687396862128",
                  "6669772 16 10087651389636889149",
                  "70251023 43 18127666387903708462",
                  "9971528 1 18263357165611875015"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 6104, 10, -1 },
                  { 1086, 10, -2 },
                  { 516, 10, -2 },
                  { 2, 10, 0 },
                  { 802, 10, -2 },
                  { 444, 10, -2 },
                  { -36, 10, -2 },
                  { -1495, 10, -2 },
                  { -66, 10, -2 },
                  { -65, 10, -2 },
                  { -23, 10, -2 },
                  { 9, 10, -2 },
                  { 127, 10, -2 },
                  { 234, 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 { 1273651, 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 { 3459, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              25,
              62,
              69,
              20,
              15,
              65,
              44,
              78,
              22,
              90,
              101,
              9,
              76,
              30,
              89,
              7,
              81,
              82,
              19,
              79,
              98,
              67,
              14,
              57,
              50,
              18,
              31,
              64,
              45,
              100,
              72,
              60,
              84,
              66,
              95,
              33,
              99,
              46,
              34,
              97,
              93,
              17,
              47,
              83,
              91,
              38,
              43,
              4,
              68,
              73,
              70,
              53,
              26,
              96,
              92,
              49,
              63,
              61,
              86,
              51,
              35,
              37,
              23,
              85,
              102,
              12,
              42,
              88,
              74,
              77,
              58,
              54,
              94,
              32,
              28,
              75,
              11,
              39,
              8,
              55,
              3,
              87,
              6,
              71,
              27,
              29,
              2,
              5,
              59,
              40,
              41,
              52,
              24,
              21,
              80,
              16,
              48,
              103,
              36,
              10,
              56,
              13
            }
          }
        }
      }
    },
    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 -0.57",
          "12 0.5",
          "13 0.57",
          "14 -0.14",
          "15 0.48",
          "16 0.57",
          "17 -0.14",
          "18 -0.15",
          "19 0.06",
          "2 -0.57",
          "21 -0.04",
          "22 -0.15",
          "23 -0.15",
          "24 -0.14",
          "25 0.14",
          "27 -0.15",
          "28 0.14",
          "3 -0.28",
          "30 -0.15",
          "31 -0.01",
          "4 -0.73",
          "43 0.37",
          "47 0.15",
          "5 -0.66",
          "52 0.15",
          "53 0.15",
          "59 0.15",
          "6 0.3",
          "66 0.15",
          "67 0.15"
        }
      },
      {
        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 { 122, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 29 hydrophobe",
          "1 3 acceptor",
          "1 4 donor",
          "5 3 21 27 30 31 rings",
          "6 14 17 18 22 23 24 rings",
          "6 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}