PC-Compounds ::= { { id { id cid 65268258 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 19, 19, 19 }, aid2 { 5, 14, 6, 8, 11, 9, 14, 31, 14, 18, 18, 7, 20, 21, 9, 22, 23, 10, 24, 25, 26, 27, 12, 13, 28, 29, 30, 15, 32, 16, 33, 17, 34, 17, 35, 36, 19, 37, 38, 39 }, order { single, single, single, single, 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, single, double, single, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 25757, 10, -4 }, { -27323, 10, -4 }, { 4939, 10, -4 }, { 22394, 10, -4 }, { 37641, 10, -4 }, { -25155, 10, -4 }, { -17152, 10, -4 }, { -30626, 10, -4 }, { -3055, 10, -4 }, { -18424, 10, -4 }, { -37952, 10, -4 }, { -14479, 10, -4 }, { -11064, 10, -4 }, { 16783, 10, -4 }, { -3173, 10, -4 }, { 242, 10, -4 }, { 4186, 10, -4 }, { 34018, 10, -4 }, { 42443, 10, -4 }, { -19598, 10, -4 }, { -34715, 10, -4 }, { -16425, 10, -4 }, { -2256, 10, -3 }, { -38311, 10, -4 }, { -35033, 10, -4 }, { -3567, 10, -4 }, { 1682, 10, -4 }, { -47539, 10, -4 }, { -39373, 10, -4 }, { -35415, 10, -4 }, { 1856, 10, -4 }, { -20259, 10, -4 }, { -14008, 10, -4 }, { -143, 10, -4 }, { 5983, 10, -4 }, { 12987, 10, -4 }, { 43171, 10, -4 }, { 52543, 10, -4 }, { 38282, 10, -4 } }, y { { -1083, 10, -4 }, { -8164, 10, -4 }, { -17076, 10, -4 }, { -12302, 10, -4 }, { 1947, 10, -4 }, { -14151, 10, -4 }, { -2718, 10, -3 }, { 604, 10, -3 }, { -25606, 10, -4 }, { 14402, 10, -4 }, { -1521, 10, -3 }, { 16798, 10, -4 }, { 19754, 10, -4 }, { -11126, 10, -4 }, { 24547, 10, -4 }, { 27502, 10, -4 }, { 29899, 10, -4 }, { -478, 10, -3 }, { -4212, 10, -4 }, { -7699, 10, -4 }, { -16102, 10, -4 }, { -31394, 10, -4 }, { -34654, 10, -4 }, { 7752, 10, -4 }, { 9795, 10, -4 }, { -21589, 10, -4 }, { -35469, 10, -4 }, { -14772, 10, -4 }, { -10834, 10, -4 }, { -25713, 10, -4 }, { -15748, 10, -4 }, { 13047, 10, -4 }, { 1794, 10, -3 }, { 26477, 10, -4 }, { 31657, 10, -4 }, { 35934, 10, -4 }, { 6058, 10, -4 }, { -7844, 10, -4 }, { -10403, 10, -4 } }, z { { 15807, 10, -4 }, { -5748, 10, -4 }, { 9231, 10, -4 }, { -6664, 10, -4 }, { 4421, 10, -4 }, { 7367, 10, -4 }, { 6462, 10, -4 }, { -4453, 10, -4 }, { 772, 10, -4 }, { -1652, 10, -4 }, { -1294, 10, -3 }, { 11512, 10, -4 }, { -12221, 10, -4 }, { 517, 10, -3 }, { 14104, 10, -4 }, { -963, 10, -3 }, { 3533, 10, -4 }, { -6502, 10, -4 }, { -18571, 10, -4 }, { 14161, 10, -4 }, { 12414, 10, -4 }, { 1658, 10, -3 }, { 551, 10, -4 }, { 3215, 10, -4 }, { -13796, 10, -4 }, { -9415, 10, -4 }, { 138, 10, -4 }, { -7642, 10, -4 }, { -22891, 10, -4 }, { -1466, 10, -3 }, { 18826, 10, -4 }, { 1991, 10, -3 }, { -22524, 10, -4 }, { 24354, 10, -4 }, { -17859, 10, -4 }, { 5551, 10, -4 }, { -2229, 10, -3 }, { -1642, 10, -3 }, { -26582, 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 "03E3EA2200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 334071, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30677, 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 { "10498660 4 18336261249825902935", "10730089 88 18055660363959817582", "11112241 14 17056942285103414488", "11112662 9 15766427586506751857", "12553582 1 18407760335202109361", "12596599 1 17917711275214133817", "128993 33 17474687052347253376", "13994607 96 16808177646675663574", "14251740 79 18052838952793639990", "14251745 187 18121488313613240392", "14251751 93 17903087629363938718", "17357779 13 18270675480023972038", "17492 54 18040995163382407695", "20600515 1 18265036085090714064", "20691752 17 17025973419674233907", "20715895 44 17029628973698250973", "20775438 99 17335310102458603335", "20905425 154 17617102841975382502", "21141583 151 18341613702911386272", "21623110 236 18266474272476538560", "23402539 116 18341600517362164334", "23557571 272 18343580759531423874", "238 59 16821075703758652701", "2748010 2 17830444334793574923", "350125 39 17832991542109693427", "44154327 71 18046632209279810441", "5312544 6 17331399766700504793", "81228 2 18411422799670308250" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37494, 10, -2 }, { 614, 10, -2 }, { 365, 10, -2 }, { 155, 10, -2 }, { 36, 10, -1 }, { 115, 10, -2 }, { -11, 10, -2 }, { -281, 10, -2 }, { -247, 10, -2 }, { -177, 10, -2 }, { 37, 10, -2 }, { 68, 10, -2 }, { 23, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 755322, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2218, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 90, 14, 42, 134, 49, 111, 76, 105, 25, 130, 112, 110, 36, 98, 87, 88, 34, 67, 145, 26, 153, 107, 86, 117, 102, 124, 27, 65, 16, 91, 63, 75, 61, 43, 99, 140, 149, 5, 60, 122, 28, 51, 59, 74, 82, 126, 118, 55, 41, 115, 29, 155, 48, 64, 66, 151, 50, 101, 37, 96, 128, 24, 103, 135, 6, 19, 94, 150, 23, 39, 136, 11, 93, 40, 123, 57, 95, 17, 156, 20, 92, 116, 62, 45, 47, 129, 100, 132, 58, 160, 38, 2, 12, 125, 141, 131, 108, 68, 33, 7, 13, 56, 159, 89, 143, 97, 121, 3, 73, 139, 84, 71, 32, 133, 83, 44, 152, 46, 113, 70, 80, 85, 146, 53, 21, 106, 4, 142, 31, 15, 79, 114, 138, 54, 148, 104, 22, 78, 18, 10, 127, 69, 81, 109, 144, 52, 119, 30, 137, 154, 72, 157, 77, 8, 158, 147, 120, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 -0.14", "11 0.27", "12 -0.15", "13 -0.15", "14 0.46", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.34", "19 0.18", "2 -0.81", "3 -0.85", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.51", "6 0.27", "8 0.41", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 2 cation", "1 3 donor", "3 3 4 14 cation", "3 4 5 18 cation", "5 1 4 5 14 18 rings", "6 10 12 13 15 16 17 rings" } } }, count { heavy-atom 19, 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 3 } } }