PC-Compounds ::= {
  {
    id {
      id cid 1363391
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 6,
          value -1
        },
        {
          aid 10,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        15,
        16,
        16,
        17,
        17,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        20,
        28,
        21,
        29,
        14,
        18,
        19,
        10,
        10,
        14,
        16,
        19,
        18,
        19,
        33,
        15,
        13,
        14,
        18,
        13,
        15,
        17,
        30,
        22,
        23,
        24,
        20,
        31,
        21,
        22,
        32,
        25,
        34,
        26,
        35,
        27,
        36,
        27,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 11,
        ltop 14,
        lbottom 18,
        right 13,
        rtop 30,
        rbottom 12,
        parity opposite,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { 45072, 10, -4 },
              { 59424, 10, -4 },
              { -21188, 10, -4 },
              { 984, 10, -3 },
              { -34606, 10, -4 },
              { 27223, 10, -4 },
              { 8161, 10, -4 },
              { -28867, 10, -4 },
              { -12791, 10, -4 },
              { 20291, 10, -4 },
              { -5003, 10, -4 },
              { 18943, 10, -4 },
              { 508, 10, -3 },
              { -19002, 10, -4 },
              { 26418, 10, -4 },
              { -42705, 10, -4 },
              { 25518, 10, -4 },
              { -1654, 10, -4 },
              { -26206, 10, -4 },
              { 39025, 10, -4 },
              { 46229, 10, -4 },
              { 39925, 10, -4 },
              { -45769, 10, -4 },
              { -527, 10, -2 },
              { -59085, 10, -4 },
              { -66015, 10, -4 },
              { -69208, 10, -4 },
              { 4481, 10, -3 },
              { 6884, 10, -3 },
              { 3152, 10, -4 },
              { 2004, 10, -3 },
              { 45836, 10, -4 },
              { -10917, 10, -4 },
              { -38442, 10, -4 },
              { -50801, 10, -4 },
              { -61596, 10, -4 },
              { -7389, 10, -3 },
              { -79576, 10, -4 },
              { 49924, 10, -4 },
              { 34493, 10, -4 },
              { 5004, 10, -3 },
              { 67368, 10, -4 },
              { 67952, 10, -4 },
              { 78892, 10, -4 }
            },
            y {
              { -21935, 10, -4 },
              { -2812, 10, -4 },
              { 10823, 10, -4 },
              { -8172, 10, -4 },
              { -16607, 10, -4 },
              { 33156, 10, -4 },
              { 26781, 10, -4 },
              { -2902, 10, -4 },
              { -10947, 10, -4 },
              { 24869, 10, -4 },
              { 664, 10, -4 },
              { 3282, 10, -4 },
              { 5018, 10, -4 },
              { 3292, 10, -4 },
              { 12847, 10, -4 },
              { -1462, 10, -4 },
              { -8423, 10, -4 },
              { -641, 10, -3 },
              { -10349, 10, -4 },
              { -10496, 10, -4 },
              { -898, 10, -4 },
              { 10774, 10, -4 },
              { -92, 10, -4 },
              { -1461, 10, -4 },
              { 1304, 10, -4 },
              { -64, 10, -4 },
              { 1318, 10, -4 },
              { -33098, 10, -4 },
              { 1998, 10, -4 },
              { 10182, 10, -4 },
              { -16008, 10, -4 },
              { 18038, 10, -4 },
              { -16042, 10, -4 },
              { -883, 10, -4 },
              { -1596, 10, -4 },
              { 2196, 10, -4 },
              { 143, 10, -4 },
              { 2409, 10, -4 },
              { -30688, 10, -4 },
              { -36147, 10, -4 },
              { -41414, 10, -4 },
              { -2924, 10, -4 },
              { 12849, 10, -4 },
              { -331, 10, -4 }
            },
            z {
              { 11683, 10, -4 },
              { -2484, 10, -4 },
              { 15154, 10, -4 },
              { -15094, 10, -4 },
              { -20694, 10, -4 },
              { -12097, 10, -4 },
              { -327, 10, -3 },
              { -2356, 10, -4 },
              { -17977, 10, -4 },
              { -5752, 10, -4 },
              { 1343, 10, -4 },
              { 5966, 10, -4 },
              { 9042, 10, -4 },
              { 5664, 10, -4 },
              { -1204, 10, -4 },
              { 1713, 10, -4 },
              { 10218, 10, -4 },
              { -11177, 10, -4 },
              { -14157, 10, -4 },
              { 7421, 10, -4 },
              { 311, 10, -4 },
              { -4002, 10, -4 },
              { 15183, 10, -4 },
              { -792, 10, -3 },
              { 19095, 10, -4 },
              { -4008, 10, -4 },
              { 95, 10, -2 },
              { 2809, 10, -4 },
              { 7089, 10, -4 },
              { 18419, 10, -4 },
              { 15793, 10, -4 },
              { -9531, 10, -4 },
              { -26572, 10, -4 },
              { 23138, 10, -4 },
              { -18593, 10, -4 },
              { 29625, 10, -4 },
              { -11487, 10, -4 },
              { 12545, 10, -4 },
              { -6564, 10, -4 },
              { 786, 10, -4 },
              { 7608, 10, -4 },
              { 16753, 10, -4 },
              { 8221, 10, -4 },
              { 3474, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0014CDBF00000001"
              },
              {
                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 { 1394974, 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 { 60987, 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 {
                  "10369192 42 16736375280864170468",
                  "10673678 19 16879374375017987540",
                  "11045977 3 17676492791389315001",
                  "11524674 6 17894912953558612395",
                  "11796584 16 17418093260631152566",
                  "12107698 1 18334013882899099465",
                  "12166972 35 18272651251080406281",
                  "12236239 1 18201439215632498632",
                  "12403259 415 16660636397415781309",
                  "12422481 6 17844529907378356159",
                  "12516196 113 18187645786749136592",
                  "12616971 3 18339643442367279917",
                  "12633257 1 17561362894173986569",
                  "12741549 16 17023175029670011620",
                  "13533116 47 18341047424274454178",
                  "13583140 156 18187082863050769945",
                  "13590594 115 18408321081637744252",
                  "13726171 33 17056418926406330193",
                  "13782708 43 16660357082659824106",
                  "14251764 18 17918269861438772643",
                  "14294032 229 17416145892737838865",
                  "14341114 176 18334861601820656131",
                  "15021287 119 18409447007598681805",
                  "15131766 46 18048033266821224029",
                  "15142383 8 18334571313349715837",
                  "15183329 4 17846492630529418247",
                  "15238133 3 17489878141525841297",
                  "15537594 2 18413668006962589646",
                  "15849732 13 18272652350871166780",
                  "17349148 13 17846777408272675837",
                  "17844677 252 18186524298169676877",
                  "1813 80 18338522924318099406",
                  "19489759 90 15769776858276433907",
                  "20567600 75 17821727217787942991",
                  "21033648 29 17241030107307368957",
                  "21267235 1 18335144159756716832",
                  "21365058 113 17822584810665870444",
                  "21623969 137 17894348861048762338",
                  "21792961 116 17531236220297420938",
                  "221357 26 17967527956651473012",
                  "23557571 272 15339128930731814145",
                  "23559900 14 16805326617340951741",
                  "23569917 315 17775570862374658655",
                  "23622692 88 18342177777856108428",
                  "25147074 1 18129940212604385063",
                  "3004659 81 17988928881091796236",
                  "3411729 13 14346939645248069652",
                  "345986 75 18340758231373082888",
                  "34797466 226 16226057690396087646",
                  "46194498 28 17022624182717496278",
                  "465052 167 18410297999190761963",
                  "5104073 3 17845925346659077243",
                  "513202 73 18121781621256668706",
                  "5385378 56 17059510543077500127",
                  "59755656 215 16660081092583203691",
                  "6328613 192 17632012061135318032",
                  "6823239 73 15285359552147966372",
                  "7226269 152 16200154283552205923"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 54078, 10, -2 },
                  { 1619, 10, -2 },
                  { 222, 10, -2 },
                  { 157, 10, -2 },
                  { 799, 10, -2 },
                  { 35, 10, -2 },
                  { 16, 10, -2 },
                  { -268, 10, -2 },
                  { -447, 10, -2 },
                  { -393, 10, -2 },
                  { 57, 10, -2 },
                  { 163, 10, -2 },
                  { -31, 10, -2 },
                  { -185, 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 { 1187088, 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 { 2892, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              4,
              3,
              2
            }
          }
        }
      }
    },
    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 {
          "38",
          "1 -0.36",
          "10 0.91",
          "11 0.03",
          "12 0.03",
          "13 -0.18",
          "14 0.62",
          "15 0.13",
          "16 0.12",
          "17 -0.15",
          "18 0.62",
          "19 0.69",
          "2 -0.36",
          "20 0.08",
          "21 0.08",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.28",
          "29 0.28",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.37",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "4 -0.57",
          "5 -0.57",
          "6 -0.52",
          "7 -0.52",
          "8 -0.24",
          "9 -0.49"
        }
      },
      {
        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 { 54, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 6 anion",
          "1 7 acceptor",
          "1 9 donor",
          "6 12 15 17 20 21 22 rings",
          "6 16 23 24 25 26 27 rings",
          "6 8 9 11 14 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}