PC-Compounds ::= {
  {
    id {
      id cid 60162342
    },
    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,
        75
      },
      element {
        cl,
        o,
        o,
        o,
        n,
        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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        27,
        29,
        29,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        34,
        34,
        34,
        35,
        35,
        35
      },
      aid2 {
        25,
        20,
        21,
        28,
        10,
        11,
        16,
        14,
        17,
        54,
        15,
        20,
        22,
        21,
        23,
        55,
        28,
        34,
        35,
        12,
        14,
        36,
        15,
        18,
        19,
        13,
        37,
        38,
        17,
        21,
        39,
        40,
        41,
        42,
        43,
        20,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        25,
        26,
        24,
        28,
        56,
        27,
        57,
        58,
        29,
        30,
        59,
        31,
        32,
        60,
        33,
        61,
        33,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75
      },
      order {
        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,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 5,
        top 14,
        bottom 12,
        below 36,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 12,
        top 17,
        bottom 21,
        below 39,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 8,
        top 24,
        bottom 28,
        below 56,
        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,
          75
        },
        conformers {
          {
            x {
              { 43449, 10, -4 },
              { 34953, 10, -4 },
              { -25254, 10, -4 },
              { -5347, 10, -3 },
              { 19622, 10, -4 },
              { -10243, 10, -4 },
              { 4549, 10, -3 },
              { -41545, 10, -4 },
              { -6065, 10, -3 },
              { 6081, 10, -4 },
              { 30249, 10, -4 },
              { -425, 10, -3 },
              { -18427, 10, -4 },
              { 336, 10, -3 },
              { 44083, 10, -4 },
              { 22882, 10, -4 },
              { -20264, 10, -4 },
              { 31039, 10, -4 },
              { 27747, 10, -4 },
              { 34925, 10, -4 },
              { -28561, 10, -4 },
              { 57776, 10, -4 },
              { -53132, 10, -4 },
              { -65465, 10, -4 },
              { 57964, 10, -4 },
              { 69692, 10, -4 },
              { -66476, 10, -4 },
              { -5558, 10, -3 },
              { 7007, 10, -3 },
              { 81799, 10, -4 },
              { -79208, 10, -4 },
              { -54214, 10, -4 },
              { 81988, 10, -4 },
              { -63621, 10, -4 },
              { -6281, 10, -3 },
              { 4722, 10, -4 },
              { -2784, 10, -4 },
              { -2973, 10, -4 },
              { -20216, 10, -4 },
              { 10072, 10, -4 },
              { 4141, 10, -4 },
              { 45322, 10, -4 },
              { 52223, 10, -4 },
              { 25426, 10, -4 },
              { 14909, 10, -4 },
              { -30056, 10, -4 },
              { -19834, 10, -4 },
              { 33147, 10, -4 },
              { 38992, 10, -4 },
              { 21666, 10, -4 },
              { 35785, 10, -4 },
              { 28138, 10, -4 },
              { 18482, 10, -4 },
              { -11744, 10, -4 },
              { -43191, 10, -4 },
              { -50619, 10, -4 },
              { -65879, 10, -4 },
              { -74506, 10, -4 },
              { 69731, 10, -4 },
              { -66639, 10, -4 },
              { 70392, 10, -4 },
              { 91077, 10, -4 },
              { -79502, 10, -4 },
              { -8809, 10, -3 },
              { -79854, 10, -4 },
              { -52603, 10, -4 },
              { -5548, 10, -3 },
              { -45155, 10, -4 },
              { 91414, 10, -4 },
              { -7421, 10, -3 },
              { -61551, 10, -4 },
              { -57473, 10, -4 },
              { -7051, 10, -3 },
              { -53387, 10, -4 },
              { -66094, 10, -4 }
            },
            y {
              { -18705, 10, -4 },
              { -20084, 10, -4 },
              { -10954, 10, -4 },
              { -823, 10, -3 },
              { 9694, 10, -4 },
              { 23044, 10, -4 },
              { 109, 10, -4 },
              { 4076, 10, -4 },
              { -25637, 10, -4 },
              { 1498, 10, -3 },
              { 19752, 10, -4 },
              { 5104, 10, -4 },
              { 10138, 10, -4 },
              { 17972, 10, -4 },
              { 14609, 10, -4 },
              { 193, 10, -4 },
              { 13441, 10, -4 },
              { 21872, 10, -4 },
              { 33425, 10, -4 },
              { -7854, 10, -4 },
              { -115, 10, -4 },
              { -5491, 10, -4 },
              { -4044, 10, -4 },
              { 4621, 10, -4 },
              { -14183, 10, -4 },
              { -2041, 10, -4 },
              { 9717, 10, -4 },
              { -12775, 10, -4 },
              { -19425, 10, -4 },
              { -7283, 10, -4 },
              { 17829, 10, -4 },
              { 18259, 10, -4 },
              { -15975, 10, -4 },
              { -34167, 10, -4 },
              { -3187, 10, -3 },
              { 24076, 10, -4 },
              { 382, 10, -3 },
              { -4836, 10, -4 },
              { 19173, 10, -4 },
              { 25438, 10, -4 },
              { 9122, 10, -4 },
              { 16704, 10, -4 },
              { 19695, 10, -4 },
              { 4877, 10, -4 },
              { -7134, 10, -4 },
              { 17934, 10, -4 },
              { 4311, 10, -4 },
              { 1249, 10, -3 },
              { 28949, 10, -4 },
              { 25897, 10, -4 },
              { 40377, 10, -4 },
              { 32758, 10, -4 },
              { 38342, 10, -4 },
              { 24925, 10, -4 },
              { 13327, 10, -4 },
              { -10292, 10, -4 },
              { 1311, 10, -3 },
              { -1287, 10, -4 },
              { 4665, 10, -4 },
              { 1086, 10, -4 },
              { -2621, 10, -3 },
              { -4609, 10, -4 },
              { 26751, 10, -4 },
              { 11815, 10, -4 },
              { 21051, 10, -4 },
              { 26129, 10, -4 },
              { 23134, 10, -4 },
              { 12187, 10, -4 },
              { -20058, 10, -4 },
              { -36902, 10, -4 },
              { -29173, 10, -4 },
              { -43192, 10, -4 },
              { -39606, 10, -4 },
              { -36361, 10, -4 },
              { -24522, 10, -4 }
            },
            z {
              { 20299, 10, -4 },
              { -9827, 10, -4 },
              { 7535, 10, -4 },
              { -20334, 10, -4 },
              { -2456, 10, -4 },
              { -20805, 10, -4 },
              { -372, 10, -3 },
              { 412, 10, -4 },
              { -6854, 10, -4 },
              { -4061, 10, -4 },
              { -179, 10, -4 },
              { 1476, 10, -4 },
              { -1324, 10, -4 },
              { -18853, 10, -4 },
              { -5185, 10, -4 },
              { -13022, 10, -4 },
              { -16164, 10, -4 },
              { 15096, 10, -4 },
              { -6905, 10, -4 },
              { -8479, 10, -4 },
              { 2799, 10, -4 },
              { 1187, 10, -4 },
              { 3289, 10, -4 },
              { 6186, 10, -4 },
              { 12095, 10, -4 },
              { -5188, 10, -4 },
              { 2071, 10, -3 },
              { -9035, 10, -4 },
              { 16627, 10, -4 },
              { -656, 10, -4 },
              { 23156, 10, -4 },
              { 24049, 10, -4 },
              { 10251, 10, -4 },
              { -18304, 10, -4 },
              { 6185, 10, -4 },
              { 1914, 10, -4 },
              { 12283, 10, -4 },
              { -2988, 10, -4 },
              { 4671, 10, -4 },
              { -23052, 10, -4 },
              { -25267, 10, -4 },
              { -15895, 10, -4 },
              { 127, 10, -4 },
              { -22612, 10, -4 },
              { -14695, 10, -4 },
              { -18084, 10, -4 },
              { -22252, 10, -4 },
              { 20355, 10, -4 },
              { 17707, 10, -4 },
              { 19107, 10, -4 },
              { -4125, 10, -4 },
              { -17815, 10, -4 },
              { -3835, 10, -4 },
              { -30716, 10, -4 },
              { -342, 10, -3 },
              { 11899, 10, -4 },
              { -775, 10, -4 },
              { 4178, 10, -4 },
              { -13743, 10, -4 },
              { 27484, 10, -4 },
              { 25114, 10, -4 },
              { -5629, 10, -4 },
              { 16811, 10, -4 },
              { 20953, 10, -4 },
              { 33602, 10, -4 },
              { 16605, 10, -4 },
              { 33784, 10, -4 },
              { 24836, 10, -4 },
              { 13777, 10, -4 },
              { -18006, 10, -4 },
              { -278, 10, -2 },
              { -1764, 10, -3 },
              { 5419, 10, -4 },
              { 9439, 10, -4 },
              { 13561, 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 "0396012600000003"
              },
              {
                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 { 1118541, 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 { 60895, 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 {
                  "10 15 15052011260373687492",
                  "10319926 262 17489590073800548961",
                  "11331351 85 18114186324430365061",
                  "13560911 23 17847059978693199673",
                  "13673619 4 18040719139110228844",
                  "13782708 43 18260259750813768916",
                  "14068700 675 18411980273630344432",
                  "15183329 4 17967809453208450387",
                  "15301273 46 17060343981581106244",
                  "1577012 14 18342183301084337265",
                  "17134984 74 15719396101852454784",
                  "20028762 73 18343016709945939342",
                  "21033648 29 14476696195545800961",
                  "21130935 74 18341049717622927074",
                  "21585481 151 18131075905311592734",
                  "21792938 703 17605279677974000915",
                  "21792961 116 16153425030934745489",
                  "22149856 69 18130510726601882154",
                  "2260408 40 17489872596828336764",
                  "23081809 10 18339085998778359173",
                  "23522609 53 18193305015815955469",
                  "23559900 14 17458630063982640676",
                  "23569943 247 18113891620468676835",
                  "23576562 1 8429154652439628954",
                  "25222932 49 18260257522406652870",
                  "25269216 80 12468647127449042537",
                  "312425 54 18413390960297433281",
                  "3178227 256 18187092728247738466",
                  "3504750 166 18342453768961370519",
                  "439807 62 17530969042902842080",
                  "444769 64 18113900442847849521",
                  "504579 68 7925624480388669057",
                  "5104073 3 18201442519084945849",
                  "5718773 13 18261384559978552182",
                  "6086070 43 18264189379649771925",
                  "6608658 132 12685357509912736343",
                  "9555976 147 17775018886019765369",
                  "9962374 69 18187643647829172504"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 67964, 10, -2 },
                  { 2516, 10, -2 },
                  { 331, 10, -2 },
                  { 212, 10, -2 },
                  { 159, 10, -2 },
                  { 86, 10, -2 },
                  { 45, 10, -2 },
                  { 1446, 10, -2 },
                  { 1012, 10, -2 },
                  { 264, 10, -2 },
                  { -42, 10, -2 },
                  { 267, 10, -2 },
                  { -29, 10, -2 },
                  { -503, 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 { 139516, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 3912, 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 {
              3,
              133,
              129,
              161,
              27,
              104,
              127,
              45,
              139,
              47,
              130,
              52,
              87,
              22,
              137,
              113,
              109,
              149,
              62,
              108,
              116,
              115,
              166,
              175,
              155,
              78,
              85,
              165,
              69,
              38,
              114,
              167,
              160,
              86,
              156,
              157,
              19,
              33,
              25,
              141,
              71,
              35,
              82,
              83,
              94,
              79,
              159,
              125,
              21,
              48,
              124,
              147,
              128,
              57,
              58,
              134,
              173,
              150,
              112,
              143,
              7,
              93,
              76,
              154,
              63,
              144,
              42,
              70,
              68,
              169,
              49,
              97,
              121,
              163,
              151,
              145,
              37,
              123,
              34,
              118,
              61,
              92,
              172,
              158,
              5,
              59,
              168,
              106,
              170,
              148,
              90,
              100,
              98,
              119,
              30,
              14,
              77,
              64,
              26,
              88,
              1,
              72,
              96,
              31,
              29,
              16,
              105,
              142,
              84,
              51,
              126,
              43,
              122,
              32,
              75,
              8,
              107,
              10,
              162,
              54,
              138,
              9,
              17,
              120,
              67,
              11,
              60,
              164,
              50,
              174,
              13,
              80,
              39,
              2,
              153,
              55,
              171,
              56,
              74,
              65,
              66,
              146,
              18,
              36,
              99,
              135,
              41,
              23,
              140,
              12,
              132,
              102,
              81,
              110,
              20,
              28,
              6,
              40,
              15,
              111,
              89,
              73,
              103,
              46,
              4,
              91,
              24,
              101,
              44,
              117,
              152,
              95,
              131,
              136,
              53
            }
          }
        }
      }
    },
    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 {
          "34",
          "1 -0.18",
          "10 0.27",
          "11 0.27",
          "13 0.06",
          "14 0.27",
          "15 0.3",
          "16 0.33",
          "17 0.27",
          "2 -0.57",
          "20 0.57",
          "21 0.57",
          "22 0.12",
          "23 0.36",
          "25 0.18",
          "26 -0.15",
          "28 0.57",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "33 -0.15",
          "34 0.3",
          "35 0.3",
          "4 -0.57",
          "5 -0.81",
          "54 0.36",
          "55 0.37",
          "59 0.15",
          "6 -0.9",
          "61 0.15",
          "62 0.15",
          "69 0.15",
          "7 -0.48",
          "8 -0.73",
          "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 { 112, 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 {
          "12",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 6 cation",
          "1 6 donor",
          "1 8 donor",
          "3 11 18 19 hydrophobe",
          "3 27 31 32 hydrophobe",
          "6 22 25 26 29 30 33 rings",
          "6 5 7 11 15 16 20 rings",
          "6 6 10 12 13 14 17 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      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 4
    }
  }
}