PC-Compounds ::= { { id { id cid 52916904 }, 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 }, element { cl, f, f, f, f, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 12, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24 }, aid2 { 23, 19, 19, 19, 25, 11, 18, 29, 10, 15, 11, 15, 10, 11, 14, 13, 13, 16, 19, 26, 16, 27, 17, 28, 20, 21, 22, 30, 31, 23, 32, 24, 33, 34, 35, 36, 25, 25, 37 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 60131, 10, -4 }, { -60292, 10, -4 }, { -48612, 10, -4 }, { -49245, 10, -4 }, { 61194, 10, -4 }, { -43, 10, -2 }, { -118, 10, -4 }, { 9476, 10, -4 }, { -14507, 10, -4 }, { -12476, 10, -4 }, { -3036, 10, -4 }, { -36647, 10, -4 }, { -23719, 10, -4 }, { -27474, 10, -4 }, { 10185, 10, -4 }, { -38531, 10, -4 }, { 23387, 10, -4 }, { 6971, 10, -4 }, { -48432, 10, -4 }, { 34126, 10, -4 }, { 25435, 10, -4 }, { 2384, 10, -4 }, { 46915, 10, -4 }, { 38222, 10, -4 }, { 48963, 10, -4 }, { -2241, 10, -3 }, { -29391, 10, -4 }, { -48481, 10, -4 }, { -12776, 10, -4 }, { 12853, 10, -4 }, { 13502, 10, -4 }, { 32688, 10, -4 }, { 17296, 10, -4 }, { -345, 10, -3 }, { -3906, 10, -4 }, { 11002, 10, -4 }, { 39827, 10, -4 } }, y { { -4029, 10, -4 }, { 896, 10, -3 }, { 23664, 10, -4 }, { 24323, 10, -4 }, { 22674, 10, -4 }, { -32164, 10, -4 }, { 8996, 10, -4 }, { -13089, 10, -4 }, { -1019, 10, -3 }, { 3703, 10, -4 }, { -18055, 10, -4 }, { 6587, 10, -4 }, { 11902, 10, -4 }, { -15612, 10, -4 }, { 314, 10, -4 }, { -7185, 10, -4 }, { 6053, 10, -4 }, { -4089, 10, -3 }, { 15709, 10, -4 }, { -932, 10, -4 }, { 18607, 10, -4 }, { -55346, 10, -4 }, { 4635, 10, -4 }, { 24175, 10, -4 }, { 17189, 10, -4 }, { 22711, 10, -4 }, { -26296, 10, -4 }, { -11534, 10, -4 }, { -3566, 10, -3 }, { -38956, 10, -4 }, { -39303, 10, -4 }, { -10692, 10, -4 }, { 24263, 10, -4 }, { -57677, 10, -4 }, { -57444, 10, -4 }, { -62085, 10, -4 }, { 33939, 10, -4 } }, z { { 1109, 10, -3 }, { 1497, 10, -4 }, { 12456, 10, -4 }, { -9212, 10, -4 }, { -174, 10, -3 }, { -1402, 10, -4 }, { -267, 10, -4 }, { -1224, 10, -4 }, { -431, 10, -4 }, { -66, 10, -4 }, { -1007, 10, -4 }, { 731, 10, -4 }, { 514, 10, -4 }, { -216, 10, -4 }, { -834, 10, -4 }, { 366, 10, -4 }, { -1047, 10, -4 }, { -1999, 10, -4 }, { 1355, 10, -4 }, { 447, 10, -3 }, { -6772, 10, -4 }, { -2081, 10, -4 }, { 4261, 10, -4 }, { -6978, 10, -4 }, { -1464, 10, -4 }, { 805, 10, -4 }, { -352, 10, -4 }, { 554, 10, -4 }, { -5735, 10, -4 }, { -11044, 10, -4 }, { 6662, 10, -4 }, { 9066, 10, -4 }, { -11244, 10, -4 }, { 6891, 10, -4 }, { -10799, 10, -4 }, { -2402, 10, -4 }, { -11454, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032772A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 68242, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30619, 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 { "10 15 18186810188304254857", "10050765 1 18194683667080728453", "10411042 1 17258499375361597646", "10616163 171 18050569844520194958", "12107183 9 18335692828954747178", "12236239 1 18260264179094025032", "12293681 160 17918280856628891328", "12390115 104 18270417064927270177", "12422481 6 17530963544828070309", "12788726 201 17685789312141504886", "12930653 34 18409175428553882891", "13140716 1 18338241466041619059", "13540713 4 18043824087485940363", "13540713 5 17986383396743209831", "13631057 29 18200867492189942167", "13785724 45 17976253539971471690", "138480 1 17834396713670125727", "13955234 65 18193849132748675299", "14466204 15 18411696556485663161", "14790565 3 18410577300982728912", "15042514 8 17905333183926358347", "15196674 1 18408885169983468800", "15664445 248 17626117338343572223", "15927050 60 18412546539631535926", "16087824 20 18050569849021579095", "17913733 40 18269854072425194251", "18222031 100 11458431232167661617", "18785283 64 18192149304466770723", "20554085 129 17987497278197370259", "20715895 44 18336824170000143125", "21033648 29 18271236235486872384", "21033650 10 17416154774498038912", "21236236 1 18339359768752207951", "23366157 5 18118409440838238907", "23402539 116 18272081725384069116", "23559900 14 18268431230905627230", "23569917 315 18413389834557981679", "283562 15 18268993258116443003", "3091708 16 9119224646331719595", "335352 9 18409729548190966518", "350125 39 18339082721944944705", "38695281 34 18411134723287061490", "4017518 198 18131632262917944286", "4073 2 17749675216077198152", "474 4 18410857620823765923", "5104073 3 18260823856482866480", "532947 4 18269560446880929838", "5385378 56 18268998579152934187", "59755656 215 18266742385561344348", "6058803 2 17899973022555285020", "633830 44 18272090465594790743", "7226269 152 18060421326438222248", "7364860 26 18195809557427614831", "77188 2 17474109795715981103", "79837 15 18336550529033250755", "9981440 41 18409452496688147355" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47232, 10, -2 }, { 1248, 10, -2 }, { 463, 10, -2 }, { 78, 10, -2 }, { 318, 10, -2 }, { 848, 10, -2 }, { -8, 10, -2 }, { -1213, 10, -2 }, { -202, 10, -2 }, { -79, 10, -2 }, { 74, 10, -2 }, { 22, 10, -2 }, { -2, 10, -1 }, { -95, 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 { 1031274, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2592, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.04.04" }, value ivec { 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 0.31", "11 0.41", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.62", "16 -0.15", "18 0.37", "19 1.16", "2 -0.34", "20 -0.15", "21 -0.15", "23 0.18", "24 -0.15", "25 0.19", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.34", "32 0.15", "33 0.15", "37 0.15", "4 -0.34", "5 -0.19", "6 -0.87", "7 -0.62", "8 -0.62" } }, { 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 { 4, 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 6 donor", "3 6 8 11 cation", "3 7 8 15 cation", "6 17 20 21 23 24 25 rings", "6 7 8 9 10 11 15 rings", "6 9 10 12 13 14 16 rings" } } }, count { heavy-atom 25, 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 } } }