PC-Compounds ::= { { id { id cid 17103589 }, 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 }, element { s, s, o, o, o, o, o, o, 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, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 13, 14, 21, 16, 27, 18, 29, 20, 30, 16, 20, 22, 13, 21, 34, 21, 22, 37, 12, 14, 15, 13, 16, 20, 31, 32, 33, 18, 22, 23, 19, 24, 26, 25, 35, 25, 36, 38, 39, 40, 41, 28, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 49, 50, 51, 52 }, conformers { { x { { 27693, 10, -4 }, { 2144, 10, -4 }, { 10886, 10, -4 }, { -38016, 10, -4 }, { 52675, 10, -4 }, { 28047, 10, -4 }, { 661, 10, -2 }, { -18482, 10, -4 }, { 5138, 10, -4 }, { -16539, 10, -4 }, { 41091, 10, -4 }, { 27405, 10, -4 }, { 19046, 10, -4 }, { 4267, 10, -3 }, { 52331, 10, -4 }, { 22485, 10, -4 }, { -38338, 10, -4 }, { -4504, 10, -3 }, { -58952, 10, -4 }, { 5465, 10, -3 }, { -2666, 10, -4 }, { -2382, 10, -3 }, { -45547, 10, -4 }, { -6616, 10, -3 }, { -59458, 10, -4 }, { -6631, 10, -3 }, { 5446, 10, -4 }, { -7178, 10, -4 }, { -35582, 10, -4 }, { 6428, 10, -3 }, { 49858, 10, -4 }, { 55225, 10, -4 }, { 61094, 10, -4 }, { 353, 10, -4 }, { -40448, 10, -4 }, { -77002, 10, -4 }, { -22181, 10, -4 }, { -6507, 10, -3 }, { -6731, 10, -3 }, { -61158, 10, -4 }, { -76368, 10, -4 }, { 3123, 10, -4 }, { 12784, 10, -4 }, { -14574, 10, -4 }, { -5052, 10, -4 }, { -11566, 10, -4 }, { -44964, 10, -4 }, { -29293, 10, -4 }, { -30287, 10, -4 }, { 69453, 10, -4 }, { 70946, 10, -4 }, { 61012, 10, -4 } }, y { { 14636, 10, -4 }, { 19753, 10, -4 }, { -26832, 10, -4 }, { 21678, 10, -4 }, { 27993, 10, -4 }, { -32608, 10, -4 }, { 9883, 10, -4 }, { -9954, 10, -4 }, { 696, 10, -4 }, { 6648, 10, -4 }, { -677, 10, -3 }, { -107, 10, -2 }, { -4, 10, -3 }, { 6747, 10, -4 }, { -16139, 10, -4 }, { -24128, 10, -4 }, { -1299, 10, -4 }, { 10582, 10, -4 }, { 11133, 10, -4 }, { 14515, 10, -4 }, { 8689, 10, -4 }, { -2114, 10, -4 }, { -12627, 10, -4 }, { -197, 10, -4 }, { -12077, 10, -4 }, { 23754, 10, -4 }, { -40007, 10, -4 }, { -41026, 10, -4 }, { 23438, 10, -4 }, { 36374, 10, -4 }, { -26459, 10, -4 }, { -15875, 10, -4 }, { -13687, 10, -4 }, { -7336, 10, -4 }, { -21944, 10, -4 }, { 7, 10, -3 }, { 12497, 10, -4 }, { -20898, 10, -4 }, { 25016, 10, -4 }, { 32467, 10, -4 }, { 23677, 10, -4 }, { -41891, 10, -4 }, { -47353, 10, -4 }, { -33663, 10, -4 }, { -38898, 10, -4 }, { -51012, 10, -4 }, { 23856, 10, -4 }, { 15357, 10, -4 }, { 32907, 10, -4 }, { 36134, 10, -4 }, { 33162, 10, -4 }, { 46612, 10, -4 } }, z { { -1826, 10, -4 }, { -21327, 10, -4 }, { -2678, 10, -4 }, { 6046, 10, -4 }, { -1972, 10, -4 }, { 11384, 10, -4 }, { 2201, 10, -4 }, { 8264, 10, -4 }, { -1376, 10, -4 }, { -8162, 10, -4 }, { 2899, 10, -4 }, { 2409, 10, -4 }, { -86, 10, -4 }, { 758, 10, -4 }, { 5419, 10, -4 }, { 4254, 10, -4 }, { -569, 10, -4 }, { 2348, 10, -4 }, { 1491, 10, -4 }, { 459, 10, -4 }, { -9635, 10, -4 }, { 256, 10, -4 }, { -4346, 10, -4 }, { -2284, 10, -4 }, { -5202, 10, -4 }, { 4578, 10, -4 }, { -1295, 10, -4 }, { -9588, 10, -4 }, { 19979, 10, -4 }, { -2401, 10, -4 }, { 279, 10, -3 }, { 15973, 10, -4 }, { -658, 10, -4 }, { 2613, 10, -4 }, { -6663, 10, -4 }, { -2977, 10, -4 }, { -14289, 10, -4 }, { -8141, 10, -4 }, { 15402, 10, -4 }, { 399, 10, -4 }, { 231, 10, -4 }, { 9244, 10, -4 }, { -4785, 10, -4 }, { -6298, 10, -4 }, { -20116, 10, -4 }, { -8816, 10, -4 }, { 25594, 10, -4 }, { 23842, 10, -4 }, { 21346, 10, -4 }, { 7234, 10, -4 }, { -10459, 10, -4 }, { -4396, 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 "0104FAE500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1033403, 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 { 45714, 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 { "10165383 225 18335700603062272132", "10411042 1 17832703475292659090", "10595046 47 18412542111571779819", "10906281 52 17749969824225175028", "11578080 2 17414698059515070722", "12107183 9 17620759380053208305", "12236239 1 18412544297594283669", "12596602 18 18343302565561885937", "12788726 201 17560806498103263289", "1361 2 18334857233791482242", "14394314 77 18410862032336499625", "14790565 3 18410858772139161068", "14840074 17 18113899376973456030", "15400415 2 18411980248197604995", "16992610 120 18189068646024345652", "16993438 75 18189904304045680531", "1813 80 17095815304492399589", "18365409 1 18195246852461604887", "20511986 3 18410845547892470245", "21033648 144 18186795890183936231", "21065198 48 18342175527520234969", "21197605 99 18335707182361624891", "22224240 67 18335696191687318576", "23559900 14 18339916121699608185", "239999 70 18272092630733613598", "335352 9 18409168836400757524", "3411729 13 18412265012950751886", "34797466 226 17918284163769610949", "3633792 109 18261946376572109221", "4073 2 18187931711428341947", "5104073 3 18187366523406225291", "5758199 1 18409729608078337372" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57991, 10, -2 }, { 1707, 10, -2 }, { 438, 10, -2 }, { 113, 10, -2 }, { 472, 10, -2 }, { 305, 10, -2 }, { -13, 10, -2 }, { -1197, 10, -2 }, { 214, 10, -2 }, { -362, 10, -2 }, { -13, 10, -2 }, { 51, 10, -2 }, { -48, 10, -2 }, { -211, 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 { 1196777, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3359, 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 { 2, 36, 52, 57, 40, 51, 58, 37, 53, 42, 44, 47, 39, 33, 62, 24, 66, 60, 54, 32, 30, 38, 13, 23, 28, 64, 25, 35, 19, 61, 48, 8, 14, 11, 56, 49, 45, 12, 26, 9, 29, 17, 27, 46, 43, 65, 63, 34, 20, 10, 59, 22, 50, 15, 16, 55, 6, 31, 41, 7, 18, 21, 3, 4, 1, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 -0.49", "11 -0.18", "12 -0.09", "13 0.1", "14 -0.05", "15 0.18", "16 0.81", "17 0.09", "18 0.08", "19 -0.14", "2 -0.38", "20 0.81", "21 0.5", "22 0.54", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "27 0.28", "29 0.28", "3 -0.43", "30 0.28", "34 0.37", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "4 -0.36", "5 -0.43", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.49" } }, { 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 { "9", "1 10 donor", "1 2 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 1 11 12 13 14 rings", "6 17 18 19 23 24 25 rings" } } }, count { heavy-atom 30, 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 14 } } }