PC-Compounds ::= {
  {
    id {
      id cid 68923447
    },
    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,
        76
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        23,
        23,
        23,
        24,
        24,
        25,
        26,
        28,
        29,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        39,
        39,
        39
      },
      aid2 {
        15,
        16,
        20,
        21,
        17,
        24,
        28,
        32,
        12,
        13,
        14,
        18,
        19,
        22,
        22,
        25,
        22,
        27,
        27,
        30,
        30,
        31,
        33,
        30,
        70,
        71,
        15,
        40,
        41,
        16,
        42,
        43,
        17,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        20,
        52,
        53,
        21,
        54,
        55,
        56,
        57,
        58,
        59,
        25,
        26,
        27,
        26,
        28,
        29,
        60,
        29,
        61,
        34,
        35,
        62,
        63,
        64,
        65,
        66,
        67,
        36,
        68,
        37,
        69,
        38,
        39,
        38,
        72,
        73,
        74,
        75,
        76
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    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,
          76
        },
        conformers {
          {
            x {
              { 65309, 10, -4 },
              { -76845, 10, -4 },
              { 13099, 10, -4 },
              { -8777, 10, -4 },
              { 45273, 10, -4 },
              { -50932, 10, -4 },
              { -37135, 10, -4 },
              { -28338, 10, -4 },
              { -6006, 10, -4 },
              { 6913, 10, -4 },
              { -10128, 10, -4 },
              { 41839, 10, -4 },
              { 57685, 10, -4 },
              { 34346, 10, -4 },
              { 53431, 10, -4 },
              { 68906, 10, -4 },
              { 2341, 10, -3 },
              { -5296, 10, -3 },
              { -62578, 10, -4 },
              { -65838, 10, -4 },
              { -74933, 10, -4 },
              { -38183, 10, -4 },
              { -13815, 10, -4 },
              { 663, 10, -4 },
              { -24914, 10, -4 },
              { -1083, 10, -4 },
              { -16239, 10, -4 },
              { -1025, 10, -3 },
              { -22881, 10, -4 },
              { -3387, 10, -4 },
              { 14997, 10, -4 },
              { -5634, 10, -4 },
              { 10987, 10, -4 },
              { 28807, 10, -4 },
              { 9105, 10, -4 },
              { 36727, 10, -4 },
              { 17025, 10, -4 },
              { 30836, 10, -4 },
              { 51492, 10, -4 },
              { 39745, 10, -4 },
              { 32969, 10, -4 },
              { 60644, 10, -4 },
              { 56219, 10, -4 },
              { 30348, 10, -4 },
              { 37958, 10, -4 },
              { 51128, 10, -4 },
              { 55287, 10, -4 },
              { 71297, 10, -4 },
              { 77995, 10, -4 },
              { 27385, 10, -4 },
              { 19507, 10, -4 },
              { -53572, 10, -4 },
              { -44709, 10, -4 },
              { -61253, 10, -4 },
              { -64114, 10, -4 },
              { -67994, 10, -4 },
              { -64997, 10, -4 },
              { -74141, 10, -4 },
              { -83829, 10, -4 },
              { 7448, 10, -4 },
              { -31315, 10, -4 },
              { -13658, 10, -4 },
              { 3844, 10, -4 },
              { -4653, 10, -4 },
              { 2311, 10, -4 },
              { 17951, 10, -4 },
              { 158, 10, -2 },
              { 33447, 10, -4 },
              { -1627, 10, -4 },
              { -17718, 10, -4 },
              { -7649, 10, -4 },
              { 12441, 10, -4 },
              { 36904, 10, -4 },
              { 56418, 10, -4 },
              { 54129, 10, -4 },
              { 55467, 10, -4 }
            },
            y {
              { -2886, 10, -4 },
              { 15452, 10, -4 },
              { -34574, 10, -4 },
              { -51374, 10, -4 },
              { -20437, 10, -4 },
              { 4858, 10, -4 },
              { -13701, 10, -4 },
              { 8708, 10, -4 },
              { 12786, 10, -4 },
              { 26956, 10, -4 },
              { 13607, 10, -4 },
              { -8746, 10, -4 },
              { -17888, 10, -4 },
              { -23765, 10, -4 },
              { -5397, 10, -4 },
              { -14314, 10, -4 },
              { -31404, 10, -4 },
              { 19365, 10, -4 },
              { -2845, 10, -4 },
              { 22362, 10, -4 },
              { 133, 10, -3 },
              { -27, 10, -3 },
              { -10314, 10, -4 },
              { -29438, 10, -4 },
              { -18702, 10, -4 },
              { -15655, 10, -4 },
              { 3366, 10, -4 },
              { -37846, 10, -4 },
              { -32457, 10, -4 },
              { 17535, 10, -4 },
              { 31817, 10, -4 },
              { -58179, 10, -4 },
              { 31775, 10, -4 },
              { 29876, 10, -4 },
              { 3853, 10, -3 },
              { 34647, 10, -4 },
              { 43298, 10, -4 },
              { 41359, 10, -4 },
              { 32566, 10, -4 },
              { -81, 10, -4 },
              { -10617, 10, -4 },
              { -26787, 10, -4 },
              { -9643, 10, -4 },
              { -14896, 10, -4 },
              { -30304, 10, -4 },
              { 3671, 10, -4 },
              { -13454, 10, -4 },
              { -22679, 10, -4 },
              { -11821, 10, -4 },
              { -40897, 10, -4 },
              { -25952, 10, -4 },
              { 23425, 10, -4 },
              { 24341, 10, -4 },
              { -13641, 10, -4 },
              { -867, 10, -4 },
              { 33087, 10, -4 },
              { 19533, 10, -4 },
              { -1631, 10, -4 },
              { -3515, 10, -4 },
              { -9101, 10, -4 },
              { -39194, 10, -4 },
              { -56847, 10, -4 },
              { -54575, 10, -4 },
              { -68843, 10, -4 },
              { 35394, 10, -4 },
              { 40235, 10, -4 },
              { 23723, 10, -4 },
              { 24566, 10, -4 },
              { 40226, 10, -4 },
              { 689, 10, -3 },
              { 16949, 10, -4 },
              { 48548, 10, -4 },
              { 45138, 10, -4 },
              { 41196, 10, -4 },
              { 23591, 10, -4 },
              { 31199, 10, -4 }
            },
            z {
              { -1285, 10, -3 },
              { -7879, 10, -4 },
              { 8268, 10, -4 },
              { 4471, 10, -4 },
              { -2815, 10, -4 },
              { -5386, 10, -4 },
              { -2177, 10, -4 },
              { -1114, 10, -4 },
              { 3123, 10, -4 },
              { 17274, 10, -4 },
              { 26593, 10, -4 },
              { -11029, 10, -4 },
              { 4629, 10, -4 },
              { 6301, 10, -4 },
              { -2037, 10, -3 },
              { -5078, 10, -4 },
              { -992, 10, -4 },
              { -6178, 10, -4 },
              { -811, 10, -4 },
              { -13773, 10, -4 },
              { -8705, 10, -4 },
              { -2773, 10, -4 },
              { 2276, 10, -4 },
              { 5659, 10, -4 },
              { 353, 10, -4 },
              { 4917, 10, -4 },
              { 1403, 10, -4 },
              { 3773, 10, -4 },
              { 1152, 10, -4 },
              { 1514, 10, -3 },
              { 6616, 10, -4 },
              { -7663, 10, -4 },
              { 30511, 10, -4 },
              { 6885, 10, -4 },
              { -41, 10, -2 },
              { -356, 10, -3 },
              { -14546, 10, -4 },
              { -14276, 10, -4 },
              { -327, 10, -3 },
              { -4622, 10, -4 },
              { -1716, 10, -3 },
              { 10301, 10, -4 },
              { 11728, 10, -4 },
              { 11381, 10, -4 },
              { 1436, 10, -3 },
              { -26055, 10, -4 },
              { -27577, 10, -4 },
              { -11758, 10, -4 },
              { 49, 10, -3 },
              { -4784, 10, -4 },
              { -9663, 10, -4 },
              { 3993, 10, -4 },
              { -11405, 10, -4 },
              { -212, 10, -3 },
              { 9869, 10, -4 },
              { -13378, 10, -4 },
              { -24337, 10, -4 },
              { -19236, 10, -4 },
              { -4557, 10, -4 },
              { 6457, 10, -4 },
              { -287, 10, -4 },
              { -14988, 10, -4 },
              { -11779, 10, -4 },
              { -5453, 10, -4 },
              { 36134, 10, -4 },
              { 30001, 10, -4 },
              { 36163, 10, -4 },
              { 15168, 10, -4 },
              { -4415, 10, -4 },
              { 26248, 10, -4 },
              { 35825, 10, -4 },
              { -22876, 10, -4 },
              { -22461, 10, -4 },
              { 1317, 10, -4 },
              { 2431, 10, -4 },
              { -13385, 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 "041BB03700000043"
              },
              {
                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 { 1521035, 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 { 66009, 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 {
                  "10483366 6 18336265639277672236",
                  "10581848 31 18271233950848983689",
                  "10816530 90 18334002874607366905",
                  "10864689 126 18409175402957737318",
                  "11049842 53 18193266618728902609",
                  "11763715 3 17474693658508439847",
                  "12925494 130 18336263565135197518",
                  "13911987 19 18339930307591691995",
                  "14068700 675 18272089336625527064",
                  "14117953 113 18338515240790509470",
                  "14400156 413 17686323284588455445",
                  "14725015 67 18340197476485390272",
                  "14849402 71 18337112251406324529",
                  "14931854 50 18339656551024030166",
                  "15439362 3 18337105777846552925",
                  "15927050 60 18195522816942299103",
                  "16067689 134 17909282286249108809",
                  "17899979 19 18334582300456411652",
                  "20642791 239 18335710437624322018",
                  "20764821 26 18193859235049227848",
                  "21049683 271 18337107874634131373",
                  "22311459 1 18337950074813570863",
                  "23559900 14 18340484585942455984",
                  "24771750 20 18264216970466187317",
                  "3178227 256 18338527357067389851",
                  "3298306 158 17839185460913622494",
                  "4394409 98 18336270046182766910",
                  "469060 322 17907298749748814827",
                  "9961470 85 18268985556965586712"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 74426, 10, -2 },
                  { 154, 10, -1 },
                  { 759, 10, -2 },
                  { 164, 10, -2 },
                  { 1212, 10, -2 },
                  { 351, 10, -2 },
                  { 87, 10, -2 },
                  { -418, 10, -2 },
                  { -848, 10, -2 },
                  { -477, 10, -2 },
                  { -24, 10, -2 },
                  { -92, 10, -2 },
                  { -165, 10, -2 },
                  { 76, 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 { 1590484, 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 { 4115, 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 {
              67,
              121,
              112,
              4,
              60,
              79,
              117,
              174,
              160,
              131,
              74,
              147,
              77,
              31,
              137,
              45,
              15,
              168,
              55,
              106,
              33,
              96,
              150,
              59,
              119,
              84,
              177,
              38,
              171,
              32,
              152,
              100,
              58,
              122,
              163,
              126,
              102,
              13,
              141,
              61,
              158,
              85,
              25,
              103,
              165,
              65,
              12,
              132,
              89,
              1,
              87,
              135,
              130,
              68,
              83,
              128,
              9,
              46,
              21,
              173,
              36,
              56,
              37,
              57,
              156,
              64,
              170,
              8,
              151,
              101,
              99,
              104,
              179,
              123,
              17,
              166,
              169,
              90,
              97,
              16,
              134,
              6,
              140,
              91,
              172,
              125,
              29,
              105,
              19,
              24,
              157,
              51,
              142,
              111,
              161,
              49,
              80,
              53,
              114,
              63,
              136,
              115,
              116,
              178,
              175,
              23,
              10,
              30,
              144,
              139,
              138,
              35,
              113,
              127,
              42,
              124,
              95,
              78,
              22,
              62,
              176,
              162,
              48,
              129,
              82,
              120,
              81,
              93,
              143,
              159,
              109,
              108,
              28,
              20,
              146,
              7,
              155,
              44,
              50,
              11,
              167,
              164,
              14,
              39,
              98,
              54,
              40,
              71,
              149,
              41,
              18,
              153,
              52,
              118,
              66,
              94,
              26,
              88,
              34,
              92,
              110,
              47,
              5,
              2,
              133,
              86,
              70,
              107,
              3,
              145,
              75,
              73,
              154,
              76,
              69,
              43,
              27,
              148,
              72
            }
          }
        }
      }
    },
    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 {
          "46",
          "1 -0.56",
          "10 -0.52",
          "11 -0.85",
          "12 0.27",
          "13 0.27",
          "14 0.27",
          "15 0.28",
          "16 0.28",
          "17 0.28",
          "18 0.37",
          "19 0.37",
          "2 -0.56",
          "20 0.28",
          "21 0.28",
          "22 0.72",
          "24 0.08",
          "25 0.31",
          "26 -0.15",
          "27 0.49",
          "28 0.08",
          "29 -0.15",
          "3 -0.36",
          "30 0.55",
          "31 0.1",
          "32 0.28",
          "33 0.37",
          "34 -0.15",
          "35 -0.15",
          "36 -0.14",
          "37 -0.15",
          "38 -0.15",
          "39 0.14",
          "4 -0.36",
          "5 -0.81",
          "6 -0.84",
          "60 0.15",
          "61 0.15",
          "68 0.15",
          "69 0.15",
          "7 -0.62",
          "70 0.4",
          "71 0.4",
          "72 0.15",
          "73 0.15",
          "8 -0.62",
          "9 -0.63"
        }
      },
      {
        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 { 114, 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 1 acceptor",
          "1 11 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "4 6 7 8 22 cation",
          "4 9 10 11 30 cation",
          "6 1 5 12 13 15 16 rings",
          "6 2 6 18 19 20 21 rings",
          "6 23 24 25 26 28 29 rings",
          "6 31 34 35 36 37 38 rings",
          "6 7 8 22 23 25 27 rings"
        }
      }
    },
    count {
      heavy-atom 39,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}