PC-Compounds ::= { { id { id cid 2632862 }, 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 }, element { s, f, f, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 23, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 5, 6, 8, 13, 28, 28, 28, 22, 11, 12, 18, 22, 43, 21, 22, 44, 16, 29, 30, 17, 31, 32, 14, 15, 19, 33, 20, 34, 35, 36, 37, 38, 39, 40, 19, 20, 41, 42, 24, 25, 24, 26, 28, 45, 27, 46, 27, 47, 48 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -56483, 10, -4 }, { 8498, 10, -3 }, { 7547, 10, -3 }, { 73103, 10, -4 }, { -61862, 10, -4 }, { -58428, 10, -4 }, { 10343, 10, -4 }, { -6185, 10, -3 }, { 1982, 10, -4 }, { 24707, 10, -4 }, { -63447, 10, -4 }, { -56276, 10, -4 }, { -39026, 10, -4 }, { -34046, 10, -4 }, { -30745, 10, -4 }, { -77458, 10, -4 }, { -66371, 10, -4 }, { -11771, 10, -4 }, { -20296, 10, -4 }, { -16996, 10, -4 }, { 37421, 10, -4 }, { 12208, 10, -4 }, { 61209, 10, -4 }, { 4868, 10, -3 }, { 3834, 10, -3 }, { 62304, 10, -4 }, { 50868, 10, -4 }, { 7344, 10, -3 }, { -61427, 10, -4 }, { -56166, 10, -4 }, { -54236, 10, -4 }, { -46874, 10, -4 }, { -40502, 10, -4 }, { -34628, 10, -4 }, { -79616, 10, -4 }, { -8494, 10, -3 }, { -78747, 10, -4 }, { -68046, 10, -4 }, { -76049, 10, -4 }, { -62841, 10, -4 }, { -16362, 10, -4 }, { -11077, 10, -4 }, { 5031, 10, -4 }, { 24715, 10, -4 }, { 47839, 10, -4 }, { 30008, 10, -4 }, { 71973, 10, -4 }, { 51734, 10, -4 } }, y { { -777, 10, -4 }, { -42, 10, -4 }, { -17403, 10, -4 }, { -13401, 10, -4 }, { -13569, 10, -4 }, { 10917, 10, -4 }, { 13907, 10, -4 }, { 267, 10, -3 }, { -7758, 10, -4 }, { -3941, 10, -4 }, { -8738, 10, -4 }, { 14666, 10, -4 }, { -2863, 10, -4 }, { -15455, 10, -4 }, { 8146, 10, -4 }, { -1439, 10, -3 }, { 20121, 10, -4 }, { -6115, 10, -4 }, { -17094, 10, -4 }, { 6506, 10, -4 }, { 2268, 10, -4 }, { 2011, 10, -4 }, { 743, 10, -4 }, { -5387, 10, -4 }, { 1588, 10, -3 }, { 14439, 10, -4 }, { 22008, 10, -4 }, { -7347, 10, -4 }, { -5964, 10, -4 }, { -16573, 10, -4 }, { 22472, 10, -4 }, { 12214, 10, -4 }, { -24129, 10, -4 }, { 1805, 10, -3 }, { -18014, 10, -4 }, { -6779, 10, -4 }, { -2277, 10, -3 }, { 1347, 10, -3 }, { 21879, 10, -4 }, { 29672, 10, -4 }, { -26987, 10, -4 }, { 15487, 10, -4 }, { -17244, 10, -4 }, { -13944, 10, -4 }, { -16062, 10, -4 }, { 2243, 10, -3 }, { 19394, 10, -4 }, { 32674, 10, -4 } }, z { { 9716, 10, -4 }, { -4446, 10, -4 }, { 4414, 10, -4 }, { -16828, 10, -4 }, { 13965, 10, -4 }, { 18088, 10, -4 }, { 5674, 10, -4 }, { -6306, 10, -4 }, { 2568, 10, -4 }, { 983, 10, -4 }, { -15679, 10, -4 }, { -13054, 10, -4 }, { 7581, 10, -4 }, { 4785, 10, -4 }, { 8756, 10, -4 }, { -14517, 10, -4 }, { -22951, 10, -4 }, { 4246, 10, -4 }, { 3102, 10, -4 }, { 7074, 10, -4 }, { 838, 10, -4 }, { 3321, 10, -4 }, { -1866, 10, -4 }, { -1711, 10, -4 }, { 3236, 10, -4 }, { 53, 10, -3 }, { 3081, 10, -4 }, { -4601, 10, -4 }, { -26062, 10, -4 }, { -13373, 10, -4 }, { -5653, 10, -4 }, { -18108, 10, -4 }, { 3857, 10, -4 }, { 10915, 10, -4 }, { -4428, 10, -4 }, { -16976, 10, -4 }, { -21439, 10, -4 }, { -31465, 10, -4 }, { -18128, 10, -4 }, { -2698, 10, -3 }, { 903, 10, -4 }, { 8106, 10, -4 }, { 533, 10, -4 }, { -848, 10, -4 }, { -3583, 10, -4 }, { 5287, 10, -4 }, { 451, 10, -4 }, { 4946, 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 "00282C9E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 594181, 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 { 35588, 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 { "10299344 5 17632581560481095179", "10554248 39 18272656770556227036", "11135926 11 17988646268444982023", "11315181 36 18341900709436728977", "11386260 185 18412544349535597852", "11719270 70 17561370561213122614", "12082328 90 17489588961630684229", "12091667 2 17022625286640070587", "12516196 113 15123795080643524410", "12592606 108 17989209244405388910", "13914758 101 18260823787219660716", "14251764 18 18131636694874812736", "14856354 85 15068629314055946571", "15183329 4 18410570682332319186", "15419008 47 17894907442714911220", "15461852 350 16515404110428019619", "195137 175 14345797145087035286", "20281389 69 18260548947941425657", "21150785 3 18271520992266567207", "21315759 40 17346887757797061826", "21315763 28 18131355223512620001", "23081809 10 17203617003299548288", "23559900 14 18129377262234687368", "23576562 1 17969497294405183773", "2838139 119 17989209243951831793", "3004659 81 18409732872511646840", "335352 9 18341899606727425030", "3711267 37 13912610429169631006", "4015057 19 17916863655477492673", "4073 2 18116441526073718218", "4339292 15 15051439541104681941", "445580 37 17167863041237822797", "5758199 1 10953457431693881504", "59755656 215 18260266326630394394", "9953998 17 10663823001364526007" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 5257, 10, -1 }, { 2689, 10, -2 }, { 19, 10, -1 }, { 144, 10, -2 }, { 2075, 10, -2 }, { 45, 10, -2 }, { -42, 10, -2 }, { -178, 10, -2 }, { -961, 10, -2 }, { -48, 10, -2 }, { -33, 10, -2 }, { -316, 10, -2 }, { 23, 10, -2 }, { 174, 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 { 1090791, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3033, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 9, 14, 20, 18, 22, 10, 25, 15, 11, 17, 24, 5, 28, 23, 16, 4, 26, 8, 2, 21, 7, 19, 12, 3, 27, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.45", "10 -0.55", "11 0.36", "12 0.36", "13 -0.01", "14 -0.15", "15 -0.15", "18 0.12", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.12", "22 0.69", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 1.16", "3 -0.34", "33 0.15", "34 0.15", "4 -0.34", "41 0.15", "42 0.15", "43 0.37", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.85", "9 -0.55" } }, { 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 { 9, 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 { "7", "1 10 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "6 13 14 15 18 19 20 rings", "6 21 23 24 25 26 27 rings" } } }, count { heavy-atom 28, 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 } } }