PC-Compounds ::= { { id { id cid 14842920 }, 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 }, element { o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 22, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 13, 15, 12, 38, 14, 39, 16, 41, 21, 24, 13, 17, 18, 18, 19, 17, 21, 20, 21, 20, 47, 48, 26, 27, 49, 13, 14, 32, 33, 15, 34, 16, 35, 36, 37, 19, 40, 20, 23, 24, 42, 43, 25, 27, 44, 45, 26, 28, 29, 46, 30, 50, 31, 51, 31, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 32, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 6, bottom 12, below 33, parity any, type tetrahedral }, tetrahedral { center 14, above 3, top 12, bottom 15, below 34, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 16, below 35, 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, 52, 53 }, conformers { { x { { -17692, 10, -4 }, { -28314, 10, -4 }, { 1172, 10, -4 }, { 1717, 10, -4 }, { 6902, 10, -4 }, { -30445, 10, -4 }, { -43107, 10, -4 }, { -10192, 10, -4 }, { -12607, 10, -4 }, { -32723, 10, -4 }, { 38058, 10, -4 }, { -19214, 10, -4 }, { -26532, 10, -4 }, { -10017, 10, -4 }, { -6075, 10, -4 }, { -1838, 10, -4 }, { -22784, 10, -4 }, { -42559, 10, -4 }, { -30815, 10, -4 }, { -25294, 10, -4 }, { -5942, 10, -4 }, { 28901, 10, -4 }, { 32412, 10, -4 }, { 13934, 10, -4 }, { 33048, 10, -4 }, { 36645, 10, -4 }, { 35486, 10, -4 }, { 30953, 10, -4 }, { 38259, 10, -4 }, { 32532, 10, -4 }, { 36129, 10, -4 }, { -136, 10, -2 }, { -35681, 10, -4 }, { -15256, 10, -4 }, { 1901, 10, -4 }, { 6737, 10, -4 }, { -10063, 10, -4 }, { -23093, 10, -4 }, { -2147, 10, -4 }, { -50544, 10, -4 }, { 8809, 10, -4 }, { 32336, 10, -4 }, { 34317, 10, -4 }, { 11975, 10, -4 }, { 10714, 10, -4 }, { 36103, 10, -4 }, { -28485, 10, -4 }, { -4219, 10, -3 }, { 40622, 10, -4 }, { 28152, 10, -4 }, { 41055, 10, -4 }, { 30998, 10, -4 }, { 37299, 10, -4 } }, y { { -19169, 10, -4 }, { -29678, 10, -4 }, { -36322, 10, -4 }, { -28375, 10, -4 }, { 21573, 10, -4 }, { -3886, 10, -4 }, { 13839, 10, -4 }, { 7345, 10, -4 }, { 31607, 10, -4 }, { 42193, 10, -4 }, { 8936, 10, -4 }, { -2353, 10, -3 }, { -17888, 10, -4 }, { -33682, 10, -4 }, { -26551, 10, -4 }, { -36007, 10, -4 }, { 71, 10, -2 }, { 687, 10, -4 }, { 17978, 10, -4 }, { 30603, 10, -4 }, { 20085, 10, -4 }, { 30199, 10, -4 }, { 19293, 10, -4 }, { 33136, 10, -4 }, { 5538, 10, -4 }, { -845, 10, -4 }, { 2125, 10, -3 }, { -2283, 10, -4 }, { -14714, 10, -4 }, { -16167, 10, -4 }, { -22266, 10, -4 }, { -15874, 10, -4 }, { -23494, 10, -4 }, { -43116, 10, -4 }, { -19254, 10, -4 }, { -42127, 10, -4 }, { -42603, 10, -4 }, { -33915, 10, -4 }, { -40038, 10, -4 }, { -6003, 10, -4 }, { -22257, 10, -4 }, { 2729, 10, -3 }, { 3936, 10, -3 }, { 41273, 10, -4 }, { 36342, 10, -4 }, { 30168, 10, -4 }, { 51253, 10, -4 }, { 41472, 10, -4 }, { 7262, 10, -4 }, { 2295, 10, -4 }, { -19472, 10, -4 }, { -22254, 10, -4 }, { -33067, 10, -4 } }, z { { 11213, 10, -4 }, { -21154, 10, -4 }, { -14023, 10, -4 }, { 29564, 10, -4 }, { 11972, 10, -4 }, { -1572, 10, -4 }, { -6372, 10, -4 }, { 5765, 10, -4 }, { 4679, 10, -4 }, { -28, 10, -2 }, { -20985, 10, -4 }, { -12202, 10, -4 }, { -89, 10, -4 }, { -5776, 10, -4 }, { 7054, 10, -4 }, { 18149, 10, -4 }, { 1148, 10, -4 }, { -6065, 10, -4 }, { -1888, 10, -4 }, { 35, 10, -4 }, { 7218, 10, -4 }, { 7252, 10, -4 }, { -2462, 10, -4 }, { 7693, 10, -4 }, { 487, 10, -4 }, { -11402, 10, -4 }, { -1558, 10, -3 }, { 12019, 10, -4 }, { -12338, 10, -4 }, { 11231, 10, -4 }, { -77, 10, -3 }, { -17694, 10, -4 }, { 2193, 10, -4 }, { -3822, 10, -4 }, { 5197, 10, -4 }, { 15192, 10, -4 }, { 21083, 10, -4 }, { -28176, 10, -4 }, { -22371, 10, -4 }, { -8968, 10, -4 }, { 26984, 10, -4 }, { 17258, 10, -4 }, { 4596, 10, -4 }, { 14768, 10, -4 }, { -2307, 10, -4 }, { -21658, 10, -4 }, { -1329, 10, -4 }, { -6274, 10, -4 }, { -30617, 10, -4 }, { 21462, 10, -4 }, { -21677, 10, -4 }, { 20099, 10, -4 }, { -1154, 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 "00E27C2800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 679616, 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 { 97127, 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 { "10675989 125 18192687124993642445", "10693767 8 17915432061573849447", "12156800 1 16192203637182168596", "12553582 1 17977948208693990395", "12788726 201 18336549433541477689", "13122387 1 18411702075692061828", "1361 2 15602287538410010823", "13617811 41 18042117829886310645", "14117953 113 17184741394953375860", "14363568 33 16172594268281853368", "14725015 67 18410566263011496779", "14931854 50 18337957792257470084", "15297060 5 17412172162544650227", "17921350 177 18059024981262287326", "19591789 44 18412260615168166769", "20764821 26 17834952353725787780", "21857420 4 16189948736487083415", "22113638 7 18122617263263159670", "23559900 14 18343863312387066380", "3298306 158 18194115223194586653", "338550 245 18264770943679710892", "35225 105 18342466897922098870", "463206 1 17835242242512036224", "474144 1 17753607940940445626", "5309563 4 17329710336734481287", "6433294 58 18341894151306854908", "9709674 26 18125439967067378088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57873, 10, -2 }, { 796, 10, -2 }, { 58, 10, -1 }, { 174, 10, -2 }, { 157, 10, -2 }, { 0, 10, 0 }, { 21, 10, -2 }, { 249, 10, -2 }, { -305, 10, -2 }, { -227, 10, -2 }, { 74, 10, -2 }, { 79, 10, -2 }, { -144, 10, -2 }, { -57, 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 { 1280844, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3072, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 121, 39, 11, 91, 8, 21, 127, 40, 25, 133, 30, 120, 35, 128, 153, 126, 104, 84, 92, 138, 145, 41, 9, 147, 158, 65, 123, 81, 17, 64, 161, 33, 157, 76, 83, 15, 148, 90, 124, 106, 152, 70, 42, 105, 50, 111, 97, 47, 38, 155, 75, 129, 117, 56, 149, 87, 94, 112, 63, 82, 86, 3, 103, 119, 49, 46, 125, 122, 12, 134, 37, 48, 29, 4, 154, 59, 77, 18, 100, 141, 144, 116, 131, 31, 140, 24, 163, 156, 10, 67, 101, 26, 98, 114, 54, 51, 80, 45, 139, 164, 7, 43, 115, 71, 55, 160, 58, 61, 22, 73, 19, 28, 93, 72, 16, 88, 96, 95, 130, 13, 66, 53, 162, 52, 142, 143, 20, 137, 89, 135, 107, 99, 102, 150, 68, 108, 23, 159, 44, 57, 5, 14, 6, 151, 69, 118, 113, 62, 110, 36, 79, 132, 60, 146, 85, 34, 74, 78, 136, 2, 27, 109, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.56", "10 -0.9", "11 0.03", "12 0.28", "13 0.54", "14 0.28", "15 0.28", "16 0.28", "17 0.11", "18 0.04", "19 0.23", "2 -0.68", "20 0.41", "21 0.7", "22 0.18", "23 -0.18", "24 0.28", "26 -0.15", "27 -0.3", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "38 0.4", "39 0.4", "4 -0.68", "40 0.15", "41 0.4", "46 0.15", "47 0.4", "48 0.4", "49 0.27", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.05", "7 -0.57", "8 -0.57", "9 -0.62" } }, { 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 { 7, 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 { "19", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "3 6 7 18 cation", "3 6 8 17 cation", "3 8 9 21 cation", "5 1 12 13 14 15 rings", "5 11 23 25 26 27 rings", "5 6 7 17 18 19 rings", "6 25 26 28 29 30 31 rings", "6 8 9 17 19 20 21 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }