PC-Compounds ::= { { id { id cid 44486064 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { cl, s, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 5, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 36, 36, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 35, 6, 7, 10, 27, 14, 20, 19, 22, 60, 34, 15, 17, 19, 16, 24, 28, 34, 63, 34, 36, 66, 14, 15, 18, 39, 16, 40, 41, 42, 43, 44, 22, 23, 45, 46, 47, 48, 21, 21, 26, 25, 49, 50, 51, 52, 53, 54, 55, 56, 28, 57, 29, 58, 30, 31, 29, 59, 32, 61, 33, 62, 35, 64, 35, 65, 37, 38, 67, 68, 69, 70, 71, 72, 73 }, order { single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 15, bottom 18, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 13, bottom 16, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 9, top 23, bottom 22, below 45, parity counterclockwise, type tetrahedral } }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { -6148, 10, -4 }, { 7203, 10, -4 }, { -8451, 10, -4 }, { 1879, 10, -3 }, { -1715, 10, -4 }, { 20474, 10, -4 }, { -4018, 10, -4 }, { -7815, 10, -4 }, { -1819, 10, -4 }, { 778, 10, -3 }, { 1675, 10, -4 }, { 2104, 10, -4 }, { -15676, 10, -4 }, { -5289, 10, -4 }, { -15493, 10, -4 }, { -4959, 10, -4 }, { 3321, 10, -4 }, { -30012, 10, -4 }, { 6828, 10, -4 }, { -5135, 10, -4 }, { 1423, 10, -4 }, { 8705, 10, -4 }, { 14082, 10, -4 }, { 17823, 10, -4 }, { 3702, 10, -4 }, { -9333, 10, -4 }, { 3439, 10, -4 }, { -539, 10, -4 }, { -7081, 10, -4 }, { -9847, 10, -4 }, { 13759, 10, -4 }, { -12812, 10, -4 }, { 10795, 10, -4 }, { -1929, 10, -4 }, { -249, 10, -3 }, { -268, 10, -4 }, { -2267, 10, -4 }, { 11195, 10, -4 }, { -12936, 10, -4 }, { 4819, 10, -4 }, { -20062, 10, -4 }, { -21527, 10, -4 }, { -5949, 10, -4 }, { -13424, 10, -4 }, { -4946, 10, -4 }, { -33319, 10, -4 }, { -3697, 10, -3 }, { -30893, 10, -4 }, { 17139, 10, -4 }, { 12033, 10, -4 }, { 1714, 10, -3 }, { 10385, 10, -4 }, { 23138, 10, -4 }, { 27391, 10, -4 }, { 14347, 10, -4 }, { 19602, 10, -4 }, { 8774, 10, -4 }, { -14481, 10, -4 }, { -10705, 10, -4 }, { 1993, 10, -4 }, { -1804, 10, -3 }, { 24173, 10, -4 }, { 65, 10, -2 }, { -2321, 10, -3 }, { 18939, 10, -4 }, { 7585, 10, -4 }, { -9459, 10, -4 }, { 6642, 10, -4 }, { -10643, 10, -4 }, { -4413, 10, -4 }, { 12377, 10, -4 }, { 20698, 10, -4 }, { 9399, 10, -4 } }, y { { 16303, 10, -4 }, { 18216, 10, -4 }, { -125, 10, -4 }, { -24381, 10, -4 }, { -53857, 10, -4 }, { 23934, 10, -4 }, { 24581, 10, -4 }, { 29178, 10, -4 }, { -31821, 10, -4 }, { 1448, 10, -4 }, { 7923, 10, -4 }, { 17834, 10, -4 }, { -22563, 10, -4 }, { -11135, 10, -4 }, { -28734, 10, -4 }, { -5612, 10, -4 }, { -44927, 10, -4 }, { -182, 10, -2 }, { -22412, 10, -4 }, { 198, 10, -4 }, { -9284, 10, -4 }, { -52345, 10, -4 }, { -43386, 10, -4 }, { -701, 10, -3 }, { -649, 10, -3 }, { 12222, 10, -4 }, { 17676, 10, -4 }, { 5482, 10, -4 }, { 1487, 10, -3 }, { 17702, 10, -4 }, { 17227, 10, -4 }, { 17279, 10, -4 }, { 16803, 10, -4 }, { 1925, 10, -3 }, { 16828, 10, -4 }, { 27917, 10, -4 }, { 21467, 10, -4 }, { 37944, 10, -4 }, { -30454, 10, -4 }, { -14732, 10, -4 }, { -2196, 10, -3 }, { -37886, 10, -4 }, { -13712, 10, -4 }, { 1137, 10, -4 }, { -50803, 10, -4 }, { -10072, 10, -4 }, { -26568, 10, -4 }, { -14796, 10, -4 }, { -47368, 10, -4 }, { -62369, 10, -4 }, { -53258, 10, -4 }, { -37766, 10, -4 }, { -3842, 10, -3 }, { -177, 10, -3 }, { -9762, 10, -4 }, { -16152, 10, -4 }, { -13829, 10, -4 }, { 19736, 10, -4 }, { 24393, 10, -4 }, { -58824, 10, -4 }, { 18005, 10, -4 }, { 17154, 10, -4 }, { 545, 10, -4 }, { 17293, 10, -4 }, { 16443, 10, -4 }, { 9668, 10, -4 }, { 33281, 10, -4 }, { 15901, 10, -4 }, { 1441, 10, -3 }, { 29023, 10, -4 }, { 42802, 10, -4 }, { 33047, 10, -4 }, { 45755, 10, -4 } }, z { { -9448, 10, -3 }, { -33128, 10, -4 }, { -3981, 10, -4 }, { 15168, 10, -4 }, { 25289, 10, -4 }, { -31782, 10, -4 }, { -26479, 10, -4 }, { 53479, 10, -4 }, { 7287, 10, -4 }, { -28899, 10, -4 }, { 50119, 10, -4 }, { 7101, 10, -3 }, { -10962, 10, -4 }, { -12426, 10, -4 }, { 3142, 10, -4 }, { -26709, 10, -4 }, { 3499, 10, -4 }, { -14199, 10, -4 }, { 12968, 10, -4 }, { 9243, 10, -4 }, { 17226, 10, -4 }, { 15714, 10, -4 }, { -7171, 10, -4 }, { -35933, 10, -4 }, { 30858, 10, -4 }, { 15251, 10, -4 }, { -50425, 10, -4 }, { 36582, 10, -4 }, { 28755, 10, -4 }, { -54677, 10, -4 }, { -59799, 10, -4 }, { -68299, 10, -4 }, { -73421, 10, -4 }, { 57694, 10, -4 }, { -77672, 10, -4 }, { 81082, 10, -4 }, { 9474, 10, -3 }, { 81338, 10, -4 }, { -18093, 10, -4 }, { -10297, 10, -4 }, { 1043, 10, -3 }, { 3466, 10, -4 }, { -34035, 10, -4 }, { -28342, 10, -4 }, { -678, 10, -4 }, { -7649, 10, -4 }, { -12937, 10, -4 }, { -2456, 10, -3 }, { 20559, 10, -4 }, { 12798, 10, -4 }, { -10823, 10, -4 }, { -15802, 10, -4 }, { -3592, 10, -4 }, { -36681, 10, -4 }, { -45927, 10, -4 }, { -30182, 10, -4 }, { 37116, 10, -4 }, { 9276, 10, -4 }, { 32361, 10, -4 }, { 32781, 10, -4 }, { -47552, 10, -4 }, { -56711, 10, -4 }, { 55191, 10, -4 }, { -71467, 10, -4 }, { -80612, 10, -4 }, { 73542, 10, -4 }, { 78434, 10, -4 }, { 97858, 10, -4 }, { 94505, 10, -4 }, { 102367, 10, -4 }, { 7159, 10, -3 }, { 8374, 10, -3 }, { 88798, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.02" }, value sval "02A6CDB000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1054895, 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 { 60966, 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 15158319603716594069", "10165383 225 15672004980861735157", "10190206 1 14949169626060961342", "10369192 42 15524230566770423156", "11135609 201 15525636850547608453", "11297750 10 14804226673175027435", "12522641 33 15674256793565018268", "12730499 353 15819501132690410647", "13150687 139 15893249861932969914", "13782708 43 15673709013452574783", "14068700 686 15312279823476947700", "14294032 229 15669473973755899615", "14340393 91 12237225557692434807", "14415360 78 15601638543429746009", "14856354 85 14501369094232538851", "15297060 5 15600510388248263817", "15324884 4 17183555283858676498", "15439362 3 15674819709106376634", "15890870 6 15816965727654868201", "17899979 129 15820909650066678365", "19319366 153 15317624721060030436", "20505436 4 15087380277876231753", "21033648 29 15095538821458230409", "21781055 127 15391092997676393273", "23522609 53 15542825645032255925", "24771293 8 15668910890906789684", "24771750 20 15604450982298680514", "25019877 29 15814996451385155164", "4073 2 15889869915580946047", "4112364 45 14946640543232083859", "4516262 110 15386303472995791060", "46194498 28 15318190836410085494", "504843 32 15740687121294121747", "5776283 40 15531268695482644145", "58260988 587 15747723922718341407", "5912855 24 14955643524724121606", "6057620 51 15461461762680275045", "6669772 16 15746315435517353998" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7326, 10, -1 }, { 227, 10, -1 }, { 623, 10, -2 }, { 166, 10, -2 }, { 693, 10, -2 }, { 958, 10, -2 }, { -33, 10, -2 }, { -3955, 10, -2 }, { 116, 10, -2 }, { 728, 10, -2 }, { 146, 10, -2 }, { -161, 10, -2 }, { 71, 10, -2 }, { 34, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1506998, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 423, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.02" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 38, 22, 24, 126, 130, 72, 49, 136, 106, 39, 25, 96, 87, 116, 90, 58, 111, 36, 88, 91, 74, 98, 46, 31, 97, 93, 50, 110, 67, 119, 6, 63, 78, 140, 8, 120, 11, 20, 56, 65, 76, 113, 66, 125, 43, 109, 79, 92, 104, 127, 54, 61, 100, 34, 103, 117, 112, 105, 94, 135, 30, 81, 10, 55, 75, 48, 60, 70, 37, 35, 85, 57, 45, 5, 71, 53, 83, 15, 23, 73, 59, 86, 129, 21, 28, 118, 89, 64, 139, 108, 128, 18, 80, 62, 115, 77, 3, 41, 131, 84, 19, 138, 16, 95, 13, 12, 2, 123, 134, 29, 107, 121, 44, 4, 42, 47, 132, 33, 32, 137, 68, 99, 52, 82, 27, 102, 7, 51, 124, 69, 14, 40, 101, 114, 133, 26, 122, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.18", "10 -0.85", "11 -0.55", "12 -0.73", "14 0.28", "15 0.3", "16 0.36", "17 0.3", "19 0.54", "2 1.45", "20 0.08", "21 0.09", "22 0.28", "24 0.36", "25 -0.15", "26 -0.15", "27 -0.01", "28 0.12", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.69", "35 0.18", "36 0.3", "4 -0.57", "5 -0.68", "57 0.15", "58 0.15", "59 0.15", "6 -0.65", "60 0.4", "61 0.15", "62 0.15", "63 0.37", "64 0.15", "65 0.15", "66 0.37", "7 -0.65", "8 -0.57", "9 -0.66" } }, { 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 { 11, 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 { "12", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 36 37 38 hydrophobe", "6 20 21 25 26 28 29 rings", "6 27 30 31 32 33 35 rings" } } }, count { heavy-atom 38, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }