PC-Compounds ::= { { id { id cid 181511 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16 }, aid2 { 11, 29, 15, 30, 4, 5, 17, 18, 6, 19, 20, 7, 10, 8, 9, 11, 21, 12, 22, 13, 23, 14, 24, 16, 15, 25, 15, 26, 16, 27, 28 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, double, 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 }, conformers { { x { { -48518, 10, -4 }, { 59004, 10, -4 }, { -5096, 10, -4 }, { 3532, 10, -4 }, { -19879, 10, -4 }, { 18193, 10, -4 }, { -27371, 10, -4 }, { 24377, 10, -4 }, { 25723, 10, -4 }, { -25699, 10, -4 }, { -41033, 10, -4 }, { 38093, 10, -4 }, { 39438, 10, -4 }, { -3936, 10, -3 }, { 45624, 10, -4 }, { -47028, 10, -4 }, { -3193, 10, -4 }, { -2005, 10, -4 }, { 447, 10, -4 }, { 1436, 10, -4 }, { -22726, 10, -4 }, { 18614, 10, -4 }, { 21017, 10, -4 }, { -19804, 10, -4 }, { 4279, 10, -3 }, { 4525, 10, -3 }, { -44028, 10, -4 }, { -57662, 10, -4 }, { -57737, 10, -4 }, { 61584, 10, -4 } }, y { { 19307, 10, -4 }, { 1896, 10, -4 }, { -1792, 10, -4 }, { -888, 10, -4 }, { -2745, 10, -4 }, { -152, 10, -4 }, { 8872, 10, -4 }, { 12245, 10, -4 }, { -11864, 10, -4 }, { -15223, 10, -4 }, { 7987, 10, -4 }, { 1293, 10, -3 }, { -11178, 10, -4 }, { -16109, 10, -4 }, { 1218, 10, -4 }, { -4502, 10, -4 }, { 6921, 10, -4 }, { -10469, 10, -4 }, { 7847, 10, -4 }, { -9513, 10, -4 }, { 18618, 10, -4 }, { 2144, 10, -3 }, { -21585, 10, -4 }, { -24314, 10, -4 }, { 2265, 10, -3 }, { -20336, 10, -4 }, { -25834, 10, -4 }, { -5329, 10, -4 }, { 16833, 10, -4 }, { 11236, 10, -4 } }, z { { -118, 10, -3 }, { 3564, 10, -4 }, { 6396, 10, -4 }, { -6348, 10, -4 }, { 3509, 10, -4 }, { -3724, 10, -4 }, { 2499, 10, -4 }, { -2107, 10, -4 }, { -2895, 10, -4 }, { 1923, 10, -4 }, { -166, 10, -4 }, { 338, 10, -4 }, { -448, 10, -4 }, { -742, 10, -4 }, { 1168, 10, -4 }, { -1788, 10, -4 }, { 12809, 10, -4 }, { 12381, 10, -4 }, { -12256, 10, -4 }, { -12822, 10, -4 }, { 3738, 10, -4 }, { -2712, 10, -4 }, { -4116, 10, -4 }, { 2699, 10, -4 }, { 1586, 10, -4 }, { 195, 10, -4 }, { -201, 10, -3 }, { -3868, 10, -4 }, { -3049, 10, -4 }, { 4416, 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 "0002C50700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 397509, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10014705 185 18407759223090461829", "10366900 7 14189573035565537766", "11315181 36 18113900497907003180", "11370993 70 18412262843670910143", "117890 112 18343019952192033985", "12107183 9 17761492491446510530", "12500047 106 18341609338913688931", "12507557 5 18202002148443149736", "128620 24 15698005136475724405", "13167823 11 18409728482195551611", "13675066 3 17894640235903477729", "14004511 7 17967818245175024211", "15196674 1 18410857663456934174", "15375358 24 18412830183012089358", "15788980 27 18407762551115018922", "17834072 33 18410857702517847852", "18186145 218 17676483960419517875", "19489759 90 18411979174176264715", "200 152 18131913771256457355", "20279233 1 18341341045101887006", "20300324 65 18343018917774542699", "20645477 56 18408606933807744733", "20645477 70 18201442428658796846", "21065198 57 18410294726446553934", "21267235 1 18337963366898439019", "21709351 56 18410852191990508916", "22485316 2 18409729551774049746", "23402539 116 18410851062345615893", "23402655 69 18411420609431886406", "23557571 272 18343026601033373821", "23559900 14 18272370815654338902", "26918003 58 18412262852471269730", "300161 21 18411413994855241843", "351380 180 18411136935221105424", "3545911 37 18412829083589761993", "42 15 18333732424880094814", "4214541 1 18410293609987152565", "5104073 3 18410013238532136331", "542803 24 17603308158840230948", "573450 72 18334568049390751459", "633830 44 17385729109691313467", "67856867 119 18264488558470867308", "69090 78 18408885152619145707", "7495541 125 17488742422986110907", "77779 3 18410576201417976863", "9709674 26 18411709797933263375", "9971528 1 17894631461559696452" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31753, 10, -2 }, { 1236, 10, -2 }, { 159, 10, -2 }, { 7, 10, -1 }, { 297, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { 132, 10, -2 }, { 31, 10, -2 }, { -106, 10, -2 }, { -4, 10, -2 }, { 2, 10, -2 }, { -2, 10, -2 }, { 9, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 677929, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1763, 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 "2012.02.08" }, value ivec { 2, 11, 3, 7, 4, 9, 8, 6, 1, 5, 10, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.53", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "2 -0.53", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 0.14", "30 0.45", "4 0.14", "5 -0.14", "6 -0.14", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 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 { "4", "1 1 donor", "1 2 donor", "6 5 7 10 11 14 16 rings", "6 6 8 9 12 13 15 rings" } } }, count { heavy-atom 16, 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 18 } } }