PC-Compounds ::= { { id { id cid 107950 }, 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 }, element { f, f, f, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 20, 20, 20 }, aid2 { 19, 19, 19, 5, 10, 14, 9, 7, 10, 14, 9, 11, 16, 12, 15, 13, 21, 15, 22, 17, 19, 20, 23, 18, 24, 18, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { -35818, 10, -4 }, { -51446, 10, -4 }, { -37248, 10, -4 }, { 26592, 10, -4 }, { 13115, 10, -4 }, { 47341, 10, -4 }, { 47244, 10, -4 }, { -6821, 10, -4 }, { 7883, 10, -4 }, { 34908, 10, -4 }, { -15311, 10, -4 }, { 15677, 10, -4 }, { -29108, 10, -4 }, { 34773, 10, -4 }, { 28949, 10, -4 }, { -12068, 10, -4 }, { -34386, 10, -4 }, { -25865, 10, -4 }, { -38223, 10, -4 }, { 29811, 10, -4 }, { -11334, 10, -4 }, { 10874, 10, -4 }, { 35116, 10, -4 }, { -5791, 10, -4 }, { -45102, 10, -4 }, { -29974, 10, -4 }, { 38089, 10, -4 }, { 22756, 10, -4 }, { 2478, 10, -3 } }, y { { -21728, 10, -4 }, { -8211, 10, -4 }, { -16338, 10, -4 }, { -4274, 10, -4 }, { -3906, 10, -4 }, { 175, 10, -3 }, { -11604, 10, -4 }, { 9499, 10, -4 }, { 7793, 10, -4 }, { 6061, 10, -4 }, { -1297, 10, -4 }, { 1988, 10, -3 }, { 309, 10, -4 }, { -15035, 10, -4 }, { 18549, 10, -4 }, { 21896, 10, -4 }, { 12708, 10, -4 }, { 23501, 10, -4 }, { -11233, 10, -4 }, { -2832, 10, -3 }, { -10998, 10, -4 }, { 29267, 10, -4 }, { 26888, 10, -4 }, { 30456, 10, -4 }, { 1415, 10, -3 }, { 33132, 10, -4 }, { -35428, 10, -4 }, { -32245, 10, -4 }, { -27824, 10, -4 } }, z { { 6073, 10, -4 }, { -704, 10, -4 }, { -14945, 10, -4 }, { 785, 10, -4 }, { 2269, 10, -4 }, { -3155, 10, -4 }, { 334, 10, -4 }, { 1257, 10, -4 }, { -85, 10, -4 }, { -2856, 10, -4 }, { -1085, 10, -4 }, { -4304, 10, -4 }, { 178, 10, -4 }, { 264, 10, -3 }, { -5506, 10, -4 }, { 4857, 10, -4 }, { 378, 10, -3 }, { 6119, 10, -4 }, { -2314, 10, -4 }, { 6661, 10, -4 }, { -3969, 10, -4 }, { -671, 10, -3 }, { -866, 10, -3 }, { 7129, 10, -4 }, { 4835, 10, -4 }, { 9008, 10, -4 }, { 7517, 10, -4 }, { -731, 10, -4 }, { 16368, 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 "0001A5AE00000001" }, { 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 { 429927, 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 { 33062, 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 { "10062212 137 18342455920165037517", "10616163 171 18413111636577312495", "11806522 49 18408604773238715284", "12107183 9 17690282612188834648", "12553582 1 18271516602372413703", "13167823 11 18412265021266139332", "13544653 18 18336831995567004841", "13583140 156 17845916468982781568", "14178342 30 18266726992556817640", "14576447 43 18409167718902255790", "14965852 173 18411419466765279601", "15099037 8 18411138013263307993", "15196674 1 18410576167364362472", "15352361 1 18410012139009919163", "15442244 35 18265616485564980040", "17357779 13 16950277403762067636", "17492 89 18411703140718201679", "17857418 61 18410288103554158139", "18186145 218 17312818303463006009", "19050596 39 18411986844766549664", "19141452 34 18193278490049851520", "19422 9 18410859849664151916", "200 152 18410572907352231613", "20261772 1 17846777442237074630", "20281475 54 18336264531587150688", "20291156 8 18411698781251887084", "20645477 70 18113616828439322674", "21054139 6 18335706074617888230", "21267235 1 18411147938816424543", "21634736 98 18337109063495715694", "21673915 165 18410855447654969970", "221490 88 18262807383558444584", "2255824 54 18260838124443396412", "22646028 1 18410856551145014892", "22646028 28 18412262839333095205", "23402539 116 18408038494337499500", "235170 7 17168412870087377439", "23559900 14 18410848893187061128", "23598288 3 18131630084704249997", "2871803 45 18334290980923781638", "3004659 81 18259979401118509087", "312423 11 18338251425991468796", "4214541 1 18339081492930352121", "4283 87 18409440380205791466", "46194498 28 17096644495131360815", "4921388 177 16443355320682204051", "5104073 3 18342459231442717144", "559249 180 18338231540682888521", "58051976 100 18410295774476824085", "602551 16 16199861886162425318", "633830 44 16733277746012824020", "67856867 119 18337388344346245912", "9709674 26 18410019805785512162", "9981440 41 17759244389885562480" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36985, 10, -2 }, { 979, 10, -2 }, { 274, 10, -2 }, { 79, 10, -2 }, { 3, 10, -2 }, { 5, 10, -1 }, { -9, 10, -2 }, { 45, 10, -1 }, { -55, 10, -2 }, { 12, 10, -2 }, { 29, 10, -2 }, { 3, 10, -1 }, { 1, 10, -1 }, { -134, 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 { 81785, 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 { 2005, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 6, 2, 3, 5 } } } } }, 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 { "26", "1 -0.34", "10 0.14", "11 -0.15", "12 -0.14", "13 -0.14", "14 0.01", "15 -0.11", "16 -0.15", "17 -0.15", "18 -0.15", "19 1.16", "2 -0.34", "20 0.18", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.34", "4 0.51", "5 -0.65", "6 -0.34", "7 -0.34", "8 0.09", "9 0.35" } }, { 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 { 2, 10, 0 } }, { 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 { "6", "1 5 acceptor", "3 4 6 10 cation", "3 4 7 14 cation", "5 4 6 7 10 14 rings", "6 4 5 9 10 12 15 rings", "6 8 11 13 16 17 18 rings" } } }, count { heavy-atom 20, 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 1 } } }