PC-Compounds ::= { { id { id cid 54676415 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 13, 42, 10, 16, 22, 27, 7, 8, 10, 16, 20, 41, 9, 14, 12, 28, 29, 13, 15, 11, 13, 16, 17, 30, 31, 18, 32, 19, 33, 34, 35, 36, 19, 37, 38, 21, 39, 40, 22, 23, 24, 25, 43, 26, 44, 26, 45, 46, 47, 48, 49 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -312, 10, -3 }, { 18656, 10, -4 }, { -8751, 10, -4 }, { -36246, 10, -4 }, { 31844, 10, -4 }, { -13812, 10, -4 }, { 32619, 10, -4 }, { 44236, 10, -4 }, { 20766, 10, -4 }, { 19654, 10, -4 }, { 7101, 10, -4 }, { 50646, 10, -4 }, { 7749, 10, -4 }, { 44979, 10, -4 }, { 2156, 10, -3 }, { -5932, 10, -4 }, { 41666, 10, -4 }, { 45587, 10, -4 }, { 33876, 10, -4 }, { -27021, 10, -4 }, { -37629, 10, -4 }, { -41751, 10, -4 }, { -43377, 10, -4 }, { -51622, 10, -4 }, { -53249, 10, -4 }, { -57371, 10, -4 }, { -41058, 10, -4 }, { 51157, 10, -4 }, { 42149, 10, -4 }, { 59928, 10, -4 }, { 53479, 10, -4 }, { 54499, 10, -4 }, { 12596, 10, -4 }, { 32713, 10, -4 }, { 38557, 10, -4 }, { 47054, 10, -4 }, { 55216, 10, -4 }, { 34289, 10, -4 }, { -28849, 10, -4 }, { -27142, 10, -4 }, { -10352, 10, -4 }, { -11248, 10, -4 }, { -40261, 10, -4 }, { -55325, 10, -4 }, { -57722, 10, -4 }, { -65057, 10, -4 }, { -38862, 10, -4 }, { -51677, 10, -4 }, { -35595, 10, -4 } }, y { { -15165, 10, -4 }, { 2726, 10, -3 }, { 21473, 10, -4 }, { -9415, 10, -4 }, { 8188, 10, -4 }, { 10348, 10, -4 }, { -6077, 10, -4 }, { 15936, 10, -4 }, { -1358, 10, -3 }, { 14969, 10, -4 }, { 6759, 10, -4 }, { 15861, 10, -4 }, { -6681, 10, -4 }, { -12814, 10, -4 }, { -27641, 10, -4 }, { 1371, 10, -3 }, { 2194, 10, -3 }, { -26749, 10, -4 }, { -34168, 10, -4 }, { 15833, 10, -4 }, { 7735, 10, -4 }, { -4521, 10, -4 }, { 12595, 10, -4 }, { -11917, 10, -4 }, { 5198, 10, -4 }, { -7058, 10, -4 }, { -22019, 10, -4 }, { 12273, 10, -4 }, { 26328, 10, -4 }, { 21684, 10, -4 }, { 5813, 10, -4 }, { -7616, 10, -4 }, { -33791, 10, -4 }, { 15874, 10, -4 }, { 32068, 10, -4 }, { 22551, 10, -4 }, { -31771, 10, -4 }, { -45017, 10, -4 }, { 16146, 10, -4 }, { 26218, 10, -4 }, { 3757, 10, -4 }, { -9856, 10, -4 }, { 22118, 10, -4 }, { -21504, 10, -4 }, { 8979, 10, -4 }, { -12809, 10, -4 }, { -30043, 10, -4 }, { -21566, 10, -4 }, { -24366, 10, -4 } }, z { { 4631, 10, -4 }, { 3206, 10, -4 }, { 13009, 10, -4 }, { -18767, 10, -4 }, { 3211, 10, -4 }, { -6848, 10, -4 }, { 3432, 10, -4 }, { 2776, 10, -4 }, { 3877, 10, -4 }, { 3397, 10, -4 }, { 3845, 10, -4 }, { -11049, 10, -4 }, { 4111, 10, -4 }, { 3218, 10, -4 }, { 41, 10, -2 }, { 3964, 10, -4 }, { -21729, 10, -4 }, { 3444, 10, -4 }, { 3886, 10, -4 }, { -8952, 10, -4 }, { -2075, 10, -4 }, { -7304, 10, -4 }, { 9668, 10, -4 }, { -791, 10, -4 }, { 16181, 10, -4 }, { 10953, 10, -4 }, { -23394, 10, -4 }, { 10444, 10, -4 }, { 5599, 10, -4 }, { -10579, 10, -4 }, { -14298, 10, -4 }, { 3116, 10, -4 }, { 4447, 10, -4 }, { -23394, 10, -4 }, { -18978, 10, -4 }, { -31242, 10, -4 }, { 3328, 10, -4 }, { 4076, 10, -4 }, { -19752, 10, -4 }, { -5432, 10, -4 }, { -13766, 10, -4 }, { 4972, 10, -4 }, { 13876, 10, -4 }, { -4252, 10, -4 }, { 25328, 10, -4 }, { 16035, 10, -4 }, { -16269, 10, -4 }, { -26043, 10, -4 }, { -3259, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03424BBF00000001" }, { 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 { 809954, 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 { 45696, 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 { "10090160 65 18186799205755964776", "10928967 22 18272365378062199431", "12107183 9 17910402693192856857", "12166972 35 17678188101054939598", "12422481 6 17130421285793652254", "12616971 3 18341891866141504411", "12633257 1 17917990564743717439", "12730499 353 18335148630512002848", "12788726 201 17846232007207889369", "13009979 54 17842561747790422664", "13103583 49 17632579327805022435", "13782708 43 16951123942438874034", "14790565 3 17903370543038798008", "14863182 85 18413103949471770558", "15064981 113 13335000712916465355", "15238133 3 16773238379875282713", "15250474 111 18201707483959710663", "15510800 12 17097512032003979123", "15537594 2 18271528684326089191", "15799311 1 18337688484859954291", "16110190 28 18271249331332494947", "16994733 274 15337974534597664992", "17349148 13 18260824861167213528", "17844677 252 18188777136864106021", "20645477 70 18186524285099795256", "21033648 144 17243015919327213700", "221490 88 18335699382272857362", "22149856 69 18336563667701621905", "22393880 68 17677605359321921243", "22950370 63 18343021082037198409", "235170 7 17168134624931185639", "23522609 53 18197808598437322121", "23559900 14 18265602187339179600", "23598288 3 17845082983413584173", "314194 84 18412259549567546571", "34797466 226 16226339187005688893", "3737641 26 18410014303673767813", "44880168 125 16558759992408945229", "46194498 28 17748830700694205708", "484989 97 18189073004867550146", "5104073 3 18340763732851720761", "633830 44 17749104444402910745" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52221, 10, -2 }, { 1337, 10, -2 }, { 333, 10, -2 }, { 152, 10, -2 }, { 866, 10, -2 }, { 14, 10, -1 }, { -88, 10, -2 }, { 198, 10, -2 }, { -52, 10, -2 }, { -423, 10, -2 }, { -28, 10, -2 }, { 146, 10, -2 }, { -8, 10, -2 }, { -256, 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 { 1123884, 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 { 286, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 68, 126, 144, 64, 172, 124, 79, 137, 154, 108, 75, 188, 62, 183, 180, 30, 99, 173, 91, 53, 127, 182, 55, 189, 61, 162, 132, 2, 96, 139, 177, 31, 160, 158, 155, 174, 72, 122, 42, 186, 5, 167, 119, 39, 26, 37, 152, 85, 153, 128, 45, 194, 101, 82, 110, 18, 66, 103, 179, 10, 56, 78, 50, 184, 129, 84, 145, 107, 33, 58, 48, 93, 51, 12, 142, 60, 151, 11, 136, 135, 89, 69, 8, 161, 102, 59, 49, 166, 35, 112, 165, 114, 190, 120, 70, 125, 88, 95, 147, 34, 131, 22, 90, 81, 133, 105, 15, 28, 149, 67, 113, 169, 171, 121, 57, 54, 196, 86, 46, 63, 98, 40, 16, 191, 157, 4, 52, 25, 104, 76, 130, 118, 134, 148, 36, 92, 71, 87, 140, 175, 24, 83, 168, 187, 7, 19, 138, 13, 109, 111, 123, 178, 106, 193, 44, 195, 21, 47, 80, 97, 14, 116, 94, 27, 74, 3, 159, 17, 185, 117, 156, 9, 38, 41, 77, 43, 115, 32, 192, 65, 23, 176, 29, 170, 141, 181, 73, 100, 20, 163, 143, 150, 146, 164, 6 } } } } }, 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 { "35", "1 -0.53", "10 0.62", "11 0.03", "13 0.05", "14 -0.15", "15 -0.15", "16 0.62", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.44", "21 -0.14", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "3 -0.57", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "4 -0.36", "41 0.37", "42 0.45", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.48", "6 -0.73", "7 0.12", "8 0.3", "9 0.03" } }, { 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 { 7, 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 { "9", "1 1 donor", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 21 22 23 24 25 26 rings", "6 5 7 9 10 11 13 rings", "6 7 9 14 15 18 19 rings" } } }, count { heavy-atom 27, 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 7 } } }