PC-Compounds ::= { { id { id cid 10356687 }, 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 { o, o, 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 }, isotope { { aid 35, value 2 }, { aid 36, value 2 }, { aid 39, value 2 }, { aid 40, value 2 }, { aid 42, value 2 }, { aid 49, value 2 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 20, 20, 20 }, aid2 { 19, 52, 19, 4, 5, 21, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 13, 31, 32, 19, 33, 34, 11, 12, 35, 36, 14, 37, 38, 17, 39, 40, 15, 41, 20, 42, 43, 16, 44, 18, 45, 46, 18, 47, 48, 49, 50, 51 }, order { 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, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 11, top 20, bottom 42, below 43, parity any, type tetrahedral }, planar { left 13, ltop 8, lbottom 41, right 15, rtop 16, rbottom 44, parity same, type planar }, planar { left 17, ltop 12, lbottom 47, right 18, rtop 16, rbottom 48, parity same, type planar } }, 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 { { -7164, 10, -3 }, { -5991, 10, -3 }, { -11817, 10, -4 }, { -74, 10, -4 }, { -2478, 10, -3 }, { 12956, 10, -4 }, { -36146, 10, -4 }, { 24561, 10, -4 }, { -49162, 10, -4 }, { 23121, 10, -4 }, { 8799, 10, -4 }, { 32196, 10, -4 }, { 37369, 10, -4 }, { -554, 10, -4 }, { 46379, 10, -4 }, { 4477, 10, -3 }, { 46669, 10, -4 }, { 52355, 10, -4 }, { -60486, 10, -4 }, { -14605, 10, -4 }, { -13513, 10, -4 }, { -9111, 10, -4 }, { 1559, 10, -4 }, { -2702, 10, -4 }, { -27626, 10, -4 }, { -23129, 10, -4 }, { 15652, 10, -4 }, { 1121, 10, -3 }, { -37859, 10, -4 }, { -33171, 10, -4 }, { 25978, 10, -4 }, { 21912, 10, -4 }, { -52271, 10, -4 }, { -47526, 10, -4 }, { 27105, 10, -4 }, { 23131, 10, -4 }, { 8965, 10, -4 }, { 4744, 10, -4 }, { 32033, 10, -4 }, { 27839, 10, -4 }, { 39334, 10, -4 }, { -115, 10, -3 }, { 3678, 10, -4 }, { 55505, 10, -4 }, { 34242, 10, -4 }, { 49058, 10, -4 }, { 53114, 10, -4 }, { 63044, 10, -4 }, { -1442, 10, -3 }, { -2088, 10, -3 }, { -19252, 10, -4 }, { -79139, 10, -4 } }, y { { 1939, 10, -4 }, { -7625, 10, -4 }, { 13128, 10, -4 }, { 21518, 10, -4 }, { 15406, 10, -4 }, { 19047, 10, -4 }, { 6702, 10, -4 }, { 27876, 10, -4 }, { 8502, 10, -4 }, { -22797, 10, -4 }, { -26178, 10, -4 }, { -20881, 10, -4 }, { 25259, 10, -4 }, { -28878, 10, -4 }, { 16049, 10, -4 }, { 7218, 10, -4 }, { -1777, 10, -3 }, { -5651, 10, -4 }, { 65, 10, -4 }, { -32928, 10, -4 }, { 15445, 10, -4 }, { 2512, 10, -4 }, { 1932, 10, -3 }, { 32146, 10, -4 }, { 25979, 10, -4 }, { 13061, 10, -4 }, { 8475, 10, -4 }, { 20841, 10, -4 }, { 9135, 10, -4 }, { -3852, 10, -4 }, { 26741, 10, -4 }, { 38424, 10, -4 }, { 19001, 10, -4 }, { 5749, 10, -4 }, { -30879, 10, -4 }, { -13719, 10, -4 }, { -35029, 10, -4 }, { -17937, 10, -4 }, { -30129, 10, -4 }, { -13335, 10, -4 }, { 3124, 10, -3 }, { -19896, 10, -4 }, { -3683, 10, -3 }, { 15207, 10, -4 }, { 55, 10, -2 }, { 12447, 10, -4 }, { -26426, 10, -4 }, { -5057, 10, -4 }, { -4219, 10, -3 }, { -34564, 10, -4 }, { -25128, 10, -4 }, { -354, 10, -3 } }, z { { 8917, 10, -4 }, { -8072, 10, -4 }, { -3419, 10, -4 }, { 1723, 10, -4 }, { 4399, 10, -4 }, { -5956, 10, -4 }, { -1077, 10, -4 }, { -1225, 10, -4 }, { 6735, 10, -4 }, { -2945, 10, -4 }, { 1306, 10, -4 }, { 9267, 10, -4 }, { -8615, 10, -4 }, { -10501, 10, -4 }, { -4884, 10, -4 }, { 7144, 10, -4 }, { 6541, 10, -4 }, { 5576, 10, -4 }, { 1406, 10, -4 }, { -6321, 10, -4 }, { -14007, 10, -4 }, { -2897, 10, -4 }, { 12345, 10, -4 }, { 1043, 10, -4 }, { 3817, 10, -4 }, { 14983, 10, -4 }, { -4983, 10, -4 }, { -16643, 10, -4 }, { -11639, 10, -4 }, { -763, 10, -4 }, { 959, 10, -3 }, { -2691, 10, -4 }, { 6282, 10, -4 }, { 17216, 10, -4 }, { -92, 10, -2 }, { -908, 10, -3 }, { 7789, 10, -4 }, { 7305, 10, -4 }, { 15198, 10, -4 }, { 15914, 10, -4 }, { -17472, 10, -4 }, { -16762, 10, -4 }, { -16752, 10, -4 }, { -10743, 10, -4 }, { 9409, 10, -4 }, { 15786, 10, -4 }, { 5117, 10, -4 }, { 3669, 10, -4 }, { -492, 10, -4 }, { -15136, 10, -4 }, { -213, 10, -4 }, { 5759, 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 "009E07CF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 50719, 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 { 25429, 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 { "12596602 18 17489588952366036704", "13111901 25 18270966860319517035", "13533116 47 18410576201508343056", "1361 2 18409731746481174506", "14251740 57 18058737892594547798", "15119646 104 18411139117776765321", "16760501 71 18410013251765703603", "20028762 73 18272932691808122334", "20554085 129 15410898423528885989", "20645477 70 18113335306450833888", "21197605 99 18337397144333153147", "21304303 282 16598753894862537020", "21304303 94 18267045945903716660", "338550 245 18263644120523412588", "3680242 22 18410857646277409258", "373842 8 18336548338900480011", "5283384 97 18409160009035253709" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39985, 10, -2 }, { 1471, 10, -2 }, { 422, 10, -2 }, { 96, 10, -2 }, { 2208, 10, -2 }, { 202, 10, -2 }, { -2, 10, -2 }, { -158, 10, -2 }, { 319, 10, -2 }, { -343, 10, -2 }, { -95, 10, -2 }, { -11, 10, -2 }, { 18, 10, -2 }, { -173, 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 { 739206, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2504, 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, 40, 17, 23, 89, 11, 4, 38, 22, 47, 50, 3, 70, 43, 73, 64, 65, 31, 35, 53, 2, 67, 58, 25, 83, 78, 45, 30, 28, 82, 12, 52, 68, 41, 15, 55, 24, 62, 71, 72, 8, 42, 18, 84, 27, 59, 54, 88, 66, 6, 10, 51, 85, 32, 77, 20, 60, 57, 16, 76, 37, 13, 39, 19, 44, 75, 80, 46, 9, 63, 86, 34, 69, 14, 49, 87, 61, 94, 81, 7, 93, 48, 90, 74, 79, 91, 56, 5, 26, 21, 36, 92, 33, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.65", "12 0.14", "13 -0.29", "15 -0.29", "16 0.28", "17 -0.29", "18 -0.29", "19 0.66", "2 -0.57", "41 0.15", "44 0.15", "47 0.15", "48 0.15", "52 0.5", "8 0.14", "9 0.06" } }, { 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 { 14, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "3 1 2 19 anion", "5 10 11 12 14 17 hydrophobe" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 6, covalent-unit 1, tautomers 1 } } }