PC-Compounds ::= {
  {
    id {
      id cid 70519577
    },
    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
      },
      element {
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14
      },
      aid2 {
        4,
        5,
        6,
        4,
        12,
        13,
        13,
        14,
        10,
        15,
        7,
        16,
        17,
        8,
        18,
        19,
        9,
        20,
        21,
        9,
        22,
        23,
        24,
        25,
        11,
        26,
        27,
        28,
        29,
        30,
        14,
        31,
        32,
        33
      },
      order {
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 1,
        top 2,
        bottom 10,
        below 15,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        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
        },
        conformers {
          {
            x {
              { 44487, 10, -4 },
              { 35827, 10, -4 },
              { 2, 10, 0 },
              { 44487, 10, -4 },
              { 35827, 10, -4 },
              { 53147, 10, -4 },
              { 35827, 10, -4 },
              { 53147, 10, -4 },
              { 44487, 10, -4 },
              { 53147, 10, -4 },
              { 53147, 10, -4 },
              { 34782, 10, -4 },
              { 26691, 10, -4 },
              { 25, 10, -1 },
              { 49856, 10, -4 },
              { 29721, 10, -4 },
              { 33706, 10, -4 },
              { 55268, 10, -4 },
              { 59253, 10, -4 },
              { 33706, 10, -4 },
              { 29721, 10, -4 },
              { 59253, 10, -4 },
              { 55268, 10, -4 },
              { 48472, 10, -4 },
              { 40502, 10, -4 },
              { 59253, 10, -4 },
              { 55268, 10, -4 },
              { 46947, 10, -4 },
              { 53147, 10, -4 },
              { 59347, 10, -4 },
              { 39389, 10, -4 },
              { 25402, 10, -4 },
              { 22478, 10, -4 }
            },
            y {
              { 3512, 10, -4 },
              { -11488, 10, -4 },
              { -14852, 10, -4 },
              { -6488, 10, -4 },
              { 8512, 10, -4 },
              { 8512, 10, -4 },
              { 18512, 10, -4 },
              { 18512, 10, -4 },
              { 23512, 10, -4 },
              { -11488, 10, -4 },
              { -21488, 10, -4 },
              { -21433, 10, -4 },
              { -742, 10, -3 },
              { -23512, 10, -4 },
              { -3388, 10, -4 },
              { 9589, 10, -4 },
              { 2686, 10, -4 },
              { 2686, 10, -4 },
              { 9589, 10, -4 },
              { 24338, 10, -4 },
              { 17436, 10, -4 },
              { 17436, 10, -4 },
              { 24338, 10, -4 },
              { 28262, 10, -4 },
              { 28262, 10, -4 },
              { -12564, 10, -4 },
              { -5662, 10, -4 },
              { -21488, 10, -4 },
              { -27688, 10, -4 },
              { -21488, 10, -4 },
              { -25582, 10, -4 },
              { -1356, 10, -4 },
              { -29176, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic
              },
              aid1 {
                2,
                2,
                3,
                3,
                4,
                12
              },
              aid2 {
                12,
                13,
                13,
                14,
                10,
                14
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 166, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 3
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value binary '00000371E07300000000000000000000000000000001600000002C00
00000000000000018000001C00000000000800C102042F90170C1000A0001027640000802D1112
A00940001830008048020088001400000800028000201000000000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(1-imidazol-1-ylpropyl)piperidine"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[1-(1-imidazolyl)propyl]piperidine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(1-imidazol-1-ylpropyl)piperidine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(1-imidazol-1-ylpropyl)piperidine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(1-imidazol-1-ylpropyl)piperidine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(1-imidazol-1-ylpropyl)piperidine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C11H19N3/c1-2-11(14-9-6-12-10-14)13-7-4-3-5-8-13/
h6,9-11H,2-5,7-8H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "YGWSLBWCTDMISJ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 19, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "193.157897619"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C11H19N3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "193.29"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC(N1CCCCC1)N2C=CN=C2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC(N1CCCCC1)N2C=CN=C2"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 211, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "193.157897619"
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}