PC-Compounds ::= { { id { id cid 46882950 }, 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 }, element { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 26, 17, 47, 16, 8, 11, 16, 16, 21, 45, 7, 8, 9, 12, 10, 27, 28, 29, 30, 13, 31, 32, 11, 33, 34, 35, 36, 14, 15, 17, 37, 38, 18, 39, 19, 40, 41, 42, 20, 43, 20, 44, 46, 22, 23, 24, 48, 25, 49, 26, 50, 26, 51 }, order { single, 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, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 12, parity any, 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 }, conformers { { x { { 63208, 10, -4 }, { -60398, 10, -4 }, { 15354, 10, -4 }, { -455, 10, -3 }, { 15508, 10, -4 }, { -2232, 10, -3 }, { -30346, 10, -4 }, { -13127, 10, -4 }, { -32559, 10, -4 }, { -21483, 10, -4 }, { -12054, 10, -4 }, { -14234, 10, -4 }, { -41711, 10, -4 }, { -14466, 10, -4 }, { -6698, 10, -4 }, { 9338, 10, -4 }, { -52064, 10, -4 }, { -7159, 10, -4 }, { 608, 10, -4 }, { 378, 10, -4 }, { 26903, 10, -4 }, { 31858, 10, -4 }, { 33175, 10, -4 }, { 43082, 10, -4 }, { 444, 10, -2 }, { 49354, 10, -4 }, { -37261, 10, -4 }, { -36625, 10, -4 }, { -19192, 10, -4 }, { -7307, 10, -4 }, { -38622, 10, -4 }, { -27545, 10, -4 }, { -15539, 10, -4 }, { -27869, 10, -4 }, { -17713, 10, -4 }, { -5346, 10, -4 }, { -36193, 10, -4 }, { -47165, 10, -4 }, { -20535, 10, -4 }, { -6303, 10, -4 }, { -58338, 10, -4 }, { -47236, 10, -4 }, { -7434, 10, -4 }, { 6492, 10, -4 }, { 11419, 10, -4 }, { 6052, 10, -4 }, { -66887, 10, -4 }, { 27056, 10, -4 }, { 29655, 10, -4 }, { 4683, 10, -3 }, { 49153, 10, -4 } }, y { { -20343, 10, -4 }, { -25221, 10, -4 }, { 2845, 10, -3 }, { 23464, 10, -4 }, { 12791, 10, -4 }, { 5947, 10, -4 }, { 15538, 10, -4 }, { 14955, 10, -4 }, { -116, 10, -3 }, { 25343, 10, -4 }, { 32893, 10, -4 }, { -5041, 10, -4 }, { -10275, 10, -4 }, { -5851, 10, -4 }, { -14158, 10, -4 }, { 21987, 10, -4 }, { -1698, 10, -3 }, { -15777, 10, -4 }, { -24084, 10, -4 }, { -24892, 10, -4 }, { 4867, 10, -4 }, { -3917, 10, -4 }, { 5853, 10, -4 }, { -11715, 10, -4 }, { -1944, 10, -4 }, { -10729, 10, -4 }, { 21532, 10, -4 }, { 10177, 10, -4 }, { 21722, 10, -4 }, { 8927, 10, -4 }, { 63, 10, -2 }, { -6991, 10, -4 }, { 20365, 10, -4 }, { 32529, 10, -4 }, { 3945, 10, -3 }, { 39261, 10, -4 }, { -18187, 10, -4 }, { -4814, 10, -4 }, { 512, 10, -4 }, { -13751, 10, -4 }, { -9534, 10, -4 }, { -23245, 10, -4 }, { -16495, 10, -4 }, { -31171, 10, -4 }, { 11221, 10, -4 }, { -32633, 10, -4 }, { -29365, 10, -4 }, { -4786, 10, -4 }, { 12248, 10, -4 }, { -18519, 10, -4 }, { -1126, 10, -4 } }, z { { 1626, 10, -4 }, { -54, 10, -2 }, { 6872, 10, -4 }, { -3799, 10, -4 }, { -10201, 10, -4 }, { -3412, 10, -4 }, { 5969, 10, -4 }, { -12241, 10, -4 }, { -12568, 10, -4 }, { 13784, 10, -4 }, { 4488, 10, -4 }, { 382, 10, -3 }, { -4517, 10, -4 }, { 17743, 10, -4 }, { -3571, 10, -4 }, { -1748, 10, -4 }, { -13435, 10, -4 }, { 24277, 10, -4 }, { 296, 10, -3 }, { 16885, 10, -4 }, { -7372, 10, -4 }, { -17009, 10, -4 }, { 5048, 10, -4 }, { -14226, 10, -4 }, { 7831, 10, -4 }, { -1805, 10, -4 }, { -123, 10, -4 }, { 13157, 10, -4 }, { -18405, 10, -4 }, { -19217, 10, -4 }, { -1788, 10, -3 }, { -20395, 10, -4 }, { 21477, 10, -4 }, { 19055, 10, -4 }, { -2235, 10, -4 }, { 10337, 10, -4 }, { 672, 10, -4 }, { 3241, 10, -4 }, { 24042, 10, -4 }, { -14415, 10, -4 }, { -18439, 10, -4 }, { -21004, 10, -4 }, { 35111, 10, -4 }, { -2793, 10, -4 }, { -19351, 10, -4 }, { 21967, 10, -4 }, { -11338, 10, -4 }, { -26723, 10, -4 }, { 13044, 10, -4 }, { -2183, 10, -3 }, { 17574, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB608600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 782691, 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 { 35522, 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 { "10693767 8 18126548249635928487", "11513181 2 17977380539110665570", "12035759 4 18338506453245178029", "12166972 35 18040433304382490822", "12363563 72 18341058470982742596", "12403814 3 12535345662572726635", "12422481 6 17631197250352597883", "12788726 201 18340496646010455372", "13583140 156 15482379842881365952", "15209289 33 18337400318424579056", "15420108 30 17765443045933131993", "16752209 62 17968090893999320260", "17349148 13 18187090537445450990", "19930381 70 18343300383465168735", "20775438 99 17691102147958397367", "20832881 197 18410574028787179773", "20905425 154 18120649132922384454", "21033648 29 11025800903171156455", "21781051 124 16950848124076413211", "22393880 68 18188470459641632823", "22907989 373 17677921047944945205", "23559900 14 17896602967090684164", "3633792 109 17821440262158721518", "463206 1 18268706285017292943", "484989 97 17677340557588446763", "57527585 103 17534096057851025331", "58260988 393 15698009530285849618", "6138700 20 18260542286557958070", "6669772 16 17973988837273474203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51524, 10, -2 }, { 1049, 10, -2 }, { 345, 10, -2 }, { 171, 10, -2 }, { 688, 10, -2 }, { 138, 10, -2 }, { 47, 10, -2 }, { -801, 10, -2 }, { -345, 10, -2 }, { -216, 10, -2 }, { 82, 10, -2 }, { -4, 10, -1 }, { -59, 10, -2 }, { -91, 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 { 1079389, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2902, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 120, 54, 136, 89, 118, 37, 94, 110, 121, 101, 60, 18, 61, 83, 140, 84, 41, 38, 96, 49, 17, 128, 143, 86, 91, 103, 102, 139, 87, 36, 117, 137, 90, 124, 127, 129, 58, 9, 81, 88, 135, 52, 93, 114, 27, 30, 119, 112, 62, 99, 63, 106, 39, 115, 122, 8, 19, 14, 82, 116, 138, 10, 73, 40, 105, 134, 48, 131, 126, 69, 66, 33, 59, 15, 67, 65, 92, 25, 95, 142, 71, 123, 97, 68, 130, 78, 35, 107, 104, 141, 46, 132, 98, 109, 20, 133, 45, 55, 53, 13, 2, 80, 47, 72, 100, 79, 21, 113, 85, 50, 16, 56, 70, 76, 108, 11, 28, 111, 22, 32, 64, 12, 5, 34, 57, 51, 43, 42, 77, 75, 24, 29, 23, 125, 7, 74, 31, 3, 4, 6, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.18", "11 0.3", "12 -0.14", "14 -0.15", "15 -0.15", "16 0.69", "17 0.28", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "3 -0.57", "39 0.15", "4 -0.66", "40 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.4", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "6 0.14", "8 0.3" } }, { 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 { 82, 10, -1 } }, { 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 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 donor", "6 12 14 15 18 19 20 rings", "6 21 22 23 24 25 26 rings", "6 4 6 7 8 10 11 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }