PC-Compounds ::= {
  {
    id {
      id cid 70029938
    },
    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 {
        cl,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        21,
        21,
        21,
        22,
        22,
        23,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        34,
        34,
        35,
        36,
        36,
        37,
        38,
        38,
        38,
        39,
        39,
        39
      },
      aid2 {
        33,
        16,
        21,
        19,
        20,
        24,
        66,
        24,
        32,
        38,
        35,
        39,
        11,
        13,
        19,
        17,
        20,
        22,
        12,
        24,
        40,
        14,
        41,
        42,
        14,
        43,
        44,
        45,
        46,
        17,
        25,
        26,
        27,
        18,
        20,
        47,
        48,
        49,
        19,
        50,
        51,
        23,
        28,
        52,
        23,
        29,
        30,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        32,
        34,
        31,
        62,
        33,
        63,
        33,
        64,
        35,
        36,
        65,
        37,
        37,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74
      },
      order {
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 9,
        top 12,
        bottom 24,
        below 40,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 2,
        top 18,
        bottom 20,
        below 47,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 2,
        top 28,
        bottom 23,
        below 52,
        parity counterclockwise,
        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 {
              { -1828, 10, -3 },
              { -126, 10, -4 },
              { 30457, 10, -4 },
              { -7323, 10, -4 },
              { 57209, 10, -4 },
              { 37952, 10, -4 },
              { 7977, 10, -4 },
              { 3285, 10, -4 },
              { 36273, 10, -4 },
              { -16003, 10, -4 },
              { 49429, 10, -4 },
              { 56559, 10, -4 },
              { 33873, 10, -4 },
              { 45154, 10, -4 },
              { -3893, 10, -3 },
              { 4084, 10, -4 },
              { -24619, 10, -4 },
              { 15635, 10, -4 },
              { 28103, 10, -4 },
              { -7015, 10, -4 },
              { -12897, 10, -4 },
              { -16981, 10, -4 },
              { -14801, 10, -4 },
              { 47297, 10, -4 },
              { -4721, 10, -3 },
              { -38651, 10, -4 },
              { -45671, 10, -4 },
              { -15216, 10, -4 },
              { -2025, 10, -3 },
              { -15038, 10, -4 },
              { -20683, 10, -4 },
              { -4639, 10, -4 },
              { -17935, 10, -4 },
              { -28104, 10, -4 },
              { -695, 10, -3 },
              { -30414, 10, -4 },
              { -19836, 10, -4 },
              { 14225, 10, -4 },
              { 56, 10, -4 },
              { 54492, 10, -4 },
              { 64002, 10, -4 },
              { 61568, 10, -4 },
              { 23994, 10, -4 },
              { 34537, 10, -4 },
              { 4227, 10, -3 },
              { 47784, 10, -4 },
              { 7929, 10, -4 },
              { -24778, 10, -4 },
              { -19996, 10, -4 },
              { 17503, 10, -4 },
              { 13332, 10, -4 },
              { -20384, 10, -4 },
              { -57434, 10, -4 },
              { -42692, 10, -4 },
              { -47831, 10, -4 },
              { -33546, 10, -4 },
              { -48836, 10, -4 },
              { -33693, 10, -4 },
              { -45401, 10, -4 },
              { -56286, 10, -4 },
              { -41522, 10, -4 },
              { -2192, 10, -3 },
              { -1323, 10, -3 },
              { -22998, 10, -4 },
              { -36448, 10, -4 },
              { 55994, 10, -4 },
              { -40455, 10, -4 },
              { -22381, 10, -4 },
              { 7002, 10, -4 },
              { 21235, 10, -4 },
              { 19913, 10, -4 },
              { 9363, 10, -4 },
              { -367, 10, -3 },
              { -6795, 10, -4 }
            },
            y {
              { 12276, 10, -4 },
              { 2428, 10, -4 },
              { 5458, 10, -4 },
              { -27903, 10, -4 },
              { 8093, 10, -4 },
              { -1907, 10, -4 },
              { 24964, 10, -4 },
              { 52134, 10, -4 },
              { -14405, 10, -4 },
              { -23254, 10, -4 },
              { -10114, 10, -4 },
              { -23, 10, -1 },
              { -28433, 10, -4 },
              { -32203, 10, -4 },
              { -32404, 10, -4 },
              { -11014, 10, -4 },
              { -35066, 10, -4 },
              { -12972, 10, -4 },
              { -6362, 10, -4 },
              { -21352, 10, -4 },
              { 5545, 10, -4 },
              { -144, 10, -2 },
              { -454, 10, -4 },
              { -1113, 10, -4 },
              { -45363, 10, -4 },
              { -26473, 10, -4 },
              { -22258, 10, -4 },
              { 20541, 10, -4 },
              { -19607, 10, -4 },
              { 7582, 10, -4 },
              { -11395, 10, -4 },
              { 29532, 10, -4 },
              { 2154, 10, -4 },
              { 25256, 10, -4 },
              { 4324, 10, -3 },
              { 38965, 10, -4 },
              { 47958, 10, -4 },
              { 29358, 10, -4 },
              { 65966, 10, -4 },
              { -4634, 10, -4 },
              { -21681, 10, -4 },
              { -27287, 10, -4 },
              { -29842, 10, -4 },
              { -34259, 10, -4 },
              { -30008, 10, -4 },
              { -42801, 10, -4 },
              { -12441, 10, -4 },
              { -40231, 10, -4 },
              { -42442, 10, -4 },
              { -23522, 10, -4 },
              { -8268, 10, -4 },
              { 1024, 10, -4 },
              { -4357, 10, -3 },
              { -52871, 10, -4 },
              { -49674, 10, -4 },
              { -33194, 10, -4 },
              { -24983, 10, -4 },
              { -1673, 10, -3 },
              { -25561, 10, -4 },
              { -21241, 10, -4 },
              { -12184, 10, -4 },
              { -30168, 10, -4 },
              { 18271, 10, -4 },
              { -15777, 10, -4 },
              { 18371, 10, -4 },
              { 14084, 10, -4 },
              { 42627, 10, -4 },
              { 58452, 10, -4 },
              { 32612, 10, -4 },
              { 37449, 10, -4 },
              { 20963, 10, -4 },
              { 71582, 10, -4 },
              { 68313, 10, -4 },
              { 69273, 10, -4 }
            },
            z {
              { -46164, 10, -4 },
              { 11311, 10, -4 },
              { 17014, 10, -4 },
              { 22843, 10, -4 },
              { -10552, 10, -4 },
              { -17536, 10, -4 },
              { 3129, 10, -4 },
              { 5393, 10, -4 },
              { 6657, 10, -4 },
              { 1749, 10, -4 },
              { 2096, 10, -4 },
              { -1832, 10, -4 },
              { 3368, 10, -4 },
              { -6114, 10, -4 },
              { 7117, 10, -4 },
              { 997, 10, -3 },
              { 194, 10, -3 },
              { 19755, 10, -4 },
              { 14447, 10, -4 },
              { 12395, 10, -4 },
              { 5716, 10, -4 },
              { -9539, 10, -4 },
              { -818, 10, -3 },
              { -9702, 10, -4 },
              { 7157, 10, -4 },
              { 21306, 10, -4 },
              { -2306, 10, -4 },
              { 693, 10, -3 },
              { -22199, 10, -4 },
              { -19733, 10, -4 },
              { -33455, 10, -4 },
              { 5571, 10, -4 },
              { -32247, 10, -4 },
              { 9426, 10, -4 },
              { 6709, 10, -4 },
              { 10565, 10, -4 },
              { 9206, 10, -4 },
              { -891, 10, -3 },
              { 67, 10, -2 },
              { 10113, 10, -4 },
              { -9743, 10, -4 },
              { 6933, 10, -4 },
              { -1084, 10, -4 },
              { 12621, 10, -4 },
              { -16462, 10, -4 },
              { -5515, 10, -4 },
              { -208, 10, -4 },
              { -7681, 10, -4 },
              { 865, 10, -3 },
              { 21928, 10, -4 },
              { 29406, 10, -4 },
              { 12365, 10, -4 },
              { 10664, 10, -4 },
              { 13735, 10, -4 },
              { -2898, 10, -4 },
              { 28288, 10, -4 },
              { 25084, 10, -4 },
              { 2166, 10, -3 },
              { -12736, 10, -4 },
              { 304, 10, -4 },
              { -147, 10, -3 },
              { -23986, 10, -4 },
              { -19089, 10, -4 },
              { -4313, 10, -3 },
              { 10476, 10, -4 },
              { -18224, 10, -4 },
              { 125, 10, -2 },
              { 10208, 10, -4 },
              { -16474, 10, -4 },
              { -6674, 10, -4 },
              { -13007, 10, -4 },
              { 5376, 10, -4 },
              { 16729, 10, -4 },
              { -1181, 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 "042C927200000002"
              },
              {
                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 { 1487911, 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 { 66066, 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 17342971173200159179",
                  "107951 10 17766843831793001327",
                  "11049842 53 16527240601718021013",
                  "11445158 3 16888359244147535883",
                  "11763715 3 18048914971270295518",
                  "12156800 1 17978831997379321911",
                  "12160290 23 17842814673649986099",
                  "12422481 6 17274564077972244895",
                  "12522641 24 17618524498396244787",
                  "12608794 3 17034709748242927330",
                  "12788726 201 18264512683101578870",
                  "13642711 20 17547294865886908044",
                  "14040221 310 18201435841107301590",
                  "14790565 3 17618507580018054760",
                  "14932702 115 17534307207333625911",
                  "15444296 8 18272938258211968543",
                  "15775530 1 17613119242997823031",
                  "15815584 197 17689667182188292482",
                  "17980427 26 17478334596626365719",
                  "19319366 153 17404574481346195240",
                  "21133665 82 17049364039624055854",
                  "21756936 100 18050843313165961938",
                  "3298306 158 17192626018896475024",
                  "3388396 114 18341042039076626508",
                  "3552219 110 17824005461209159778",
                  "469060 322 15286229244724115602",
                  "59444896 2 17536076330311662189",
                  "6700243 42 17842033011420407286"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 75342, 10, -2 },
                  { 891, 10, -2 },
                  { 775, 10, -2 },
                  { 297, 10, -2 },
                  { 1464, 10, -2 },
                  { 1005, 10, -2 },
                  { -412, 10, -2 },
                  { -833, 10, -2 },
                  { -41, 10, -2 },
                  { -786, 10, -2 },
                  { 397, 10, -2 },
                  { -243, 10, -2 },
                  { -36, 10, -2 },
                  { 3, 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 { 1602152, 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 { 4212, 10, -1 }
              }
            }
          }
        },
        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 {
              2,
              43,
              13,
              34,
              39,
              53,
              58,
              24,
              48,
              41,
              67,
              16,
              14,
              19,
              64,
              65,
              25,
              33,
              23,
              20,
              50,
              30,
              27,
              37,
              62,
              38,
              6,
              26,
              40,
              46,
              21,
              12,
              35,
              18,
              31,
              32,
              54,
              42,
              59,
              60,
              8,
              51,
              9,
              61,
              22,
              52,
              55,
              17,
              36,
              66,
              47,
              11,
              28,
              29,
              57,
              7,
              45,
              10,
              44,
              56,
              5,
              63,
              15,
              3,
              49,
              4,
              1
            }
          }
        }
      }
    },
    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 {
          "40",
          "1 -0.18",
          "10 -0.48",
          "11 0.36",
          "13 0.3",
          "16 0.34",
          "17 0.3",
          "18 0.06",
          "19 0.57",
          "2 -0.56",
          "20 0.57",
          "21 0.57",
          "22 0.12",
          "23 -0.14",
          "24 0.66",
          "28 -0.14",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 0.08",
          "33 0.18",
          "34 -0.15",
          "35 0.08",
          "36 -0.15",
          "37 -0.15",
          "38 0.28",
          "39 0.28",
          "4 -0.57",
          "5 -0.65",
          "6 -0.57",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.5",
          "67 0.15",
          "68 0.15",
          "7 -0.36",
          "8 -0.36",
          "9 -0.66"
        }
      },
      {
        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 { 108, 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 {
          "13",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "3 5 6 24 anion",
          "4 15 25 26 27 hydrophobe",
          "5 9 11 12 13 14 rings",
          "6 22 23 29 30 31 33 rings",
          "6 28 32 34 35 36 37 rings",
          "7 2 10 16 20 21 22 23 rings"
        }
      }
    },
    count {
      heavy-atom 39,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}