PC-Compounds ::= { { id { id cid 447048 }, 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, 54, 55, 56, 57, 58, 59 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 13, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 34, 36 }, aid2 { 7, 12, 13, 14, 10, 12, 15, 16, 24, 25, 22, 49, 23, 50, 28, 30, 26, 27, 52, 29, 53, 31, 30, 54, 56, 59, 25, 32, 33, 33, 34, 32, 36, 35, 36, 35, 57, 58, 23, 24, 37, 25, 38, 26, 39, 40, 41, 42, 28, 29, 43, 31, 44, 30, 45, 46, 47, 48, 34, 51, 35, 55 }, order { single, single, single, double, 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, double, single, double, 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, double, single } }, stereo { tetrahedral { center 22, above 4, top 23, bottom 24, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 5, top 25, bottom 22, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 3, top 22, bottom 26, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 17, bottom 23, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 8, top 29, bottom 28, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 6, top 27, bottom 31, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 9, top 30, bottom 27, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 6, top 29, bottom 11, below 46, parity counterclockwise, 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, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 42201, 10, -4 }, { 31807, 10, -4 }, { 5435, 10, -4 }, { 20635, 10, -4 }, { 795, 10, -4 }, { -7752, 10, -4 }, { 37065, 10, -4 }, { -2321, 10, -3 }, { -33415, 10, -4 }, { 16908, 10, -4 }, { -26305, 10, -4 }, { 31379, 10, -4 }, { 39095, 10, -4 }, { 56433, 10, -4 }, { 31905, 10, -4 }, { 43063, 10, -4 }, { -15506, 10, -4 }, { -37189, 10, -4 }, { -7739, 10, -4 }, { -26091, 10, -4 }, { -486, 10, -2 }, { 19117, 10, -4 }, { 5139, 10, -4 }, { 19124, 10, -4 }, { -3025, 10, -4 }, { 23799, 10, -4 }, { -1956, 10, -3 }, { -697, 10, -3 }, { -2956, 10, -3 }, { -20956, 10, -4 }, { 5838, 10, -4 }, { -17148, 10, -4 }, { -2782, 10, -3 }, { -30659, 10, -4 }, { -35054, 10, -4 }, { -1318, 10, -3 }, { 26946, 10, -4 }, { 4722, 10, -4 }, { 25238, 10, -4 }, { -5709, 10, -4 }, { 17186, 10, -4 }, { 23612, 10, -4 }, { -18126, 10, -4 }, { -667, 10, -3 }, { -38636, 10, -4 }, { -20227, 10, -4 }, { 6224, 10, -4 }, { 6297, 10, -4 }, { 29539, 10, -4 }, { -838, 10, -3 }, { -29343, 10, -4 }, { -31832, 10, -4 }, { -26045, 10, -4 }, { -22944, 10, -4 }, { -6276, 10, -4 }, { 42512, 10, -4 }, { -51546, 10, -4 }, { -55305, 10, -4 }, { 25645, 10, -4 } }, y { { -548, 10, -4 }, { 25264, 10, -4 }, { -33117, 10, -4 }, { -34979, 10, -4 }, { -17256, 10, -4 }, { 21665, 10, -4 }, { -1542, 10, -3 }, { 34118, 10, -4 }, { 35985, 10, -4 }, { 28408, 10, -4 }, { 17812, 10, -4 }, { 934, 10, -3 }, { 892, 10, -4 }, { 2345, 10, -4 }, { 31526, 10, -4 }, { 29775, 10, -4 }, { -23282, 10, -4 }, { -18289, 10, -4 }, { -13976, 10, -4 }, { -39, 10, -2 }, { -3665, 10, -4 }, { -24089, 10, -4 }, { -1836, 10, -3 }, { -29551, 10, -4 }, { -28562, 10, -4 }, { -19335, 10, -4 }, { 24425, 10, -4 }, { 28389, 10, -4 }, { 23048, 10, -4 }, { 16078, 10, -4 }, { 24393, 10, -4 }, { -16822, 10, -4 }, { -23914, 10, -4 }, { -13814, 10, -4 }, { -71, 10, -2 }, { -7485, 10, -4 }, { -16797, 10, -4 }, { -8451, 10, -4 }, { -38615, 10, -4 }, { -37257, 10, -4 }, { -10625, 10, -4 }, { -23677, 10, -4 }, { 14817, 10, -4 }, { 39168, 10, -4 }, { 17577, 10, -4 }, { 5369, 10, -4 }, { 13528, 10, -4 }, { 2922, 10, -3 }, { -38656, 10, -4 }, { -14043, 10, -4 }, { -2855, 10, -3 }, { 31494, 10, -4 }, { 39885, 10, -4 }, { 10521, 10, -4 }, { -4751, 10, -4 }, { 8731, 10, -4 }, { 1225, 10, -4 }, { -6024, 10, -4 }, { 28134, 10, -4 } }, z { { 9411, 10, -4 }, { -152, 10, -4 }, { 1469, 10, -4 }, { -249, 10, -2 }, { -30453, 10, -4 }, { -17528, 10, -4 }, { 563, 10, -3 }, { 12392, 10, -4 }, { -13071, 10, -4 }, { -5595, 10, -4 }, { -31917, 10, -4 }, { 2595, 10, -4 }, { 25223, 10, -4 }, { 5608, 10, -4 }, { 14763, 10, -4 }, { -8994, 10, -4 }, { -3802, 10, -4 }, { -2424, 10, -4 }, { 17249, 10, -4 }, { 29792, 10, -4 }, { 21669, 10, -4 }, { -15794, 10, -4 }, { -17052, 10, -4 }, { -155, 10, -3 }, { -9264, 10, -4 }, { 872, 10, -3 }, { 2804, 10, -4 }, { -4805, 10, -4 }, { -8471, 10, -4 }, { -18917, 10, -4 }, { 2307, 10, -4 }, { 8119, 10, -4 }, { -9769, 10, -4 }, { 8786, 10, -4 }, { 2015, 10, -3 }, { 27771, 10, -4 }, { -18045, 10, -4 }, { -12368, 10, -4 }, { -788, 10, -4 }, { -15395, 10, -4 }, { 8894, 10, -4 }, { 18774, 10, -4 }, { 7818, 10, -4 }, { -6838, 10, -4 }, { -581, 10, -3 }, { -16745, 10, -4 }, { 3597, 10, -4 }, { 12108, 10, -4 }, { -23564, 10, -4 }, { -30317, 10, -4 }, { -1942, 10, -3 }, { 16043, 10, -4 }, { -18062, 10, -4 }, { -374, 10, -2 }, { 35678, 10, -4 }, { 30027, 10, -4 }, { 30012, 10, -4 }, { 14478, 10, -4 }, { 21503, 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 "0006D24800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 465398, 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 { 127588, 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 { "10708813 3 17837779185072289666", "10721379 63 9434642389359117995", "11578080 2 18197229043970970571", "12107698 1 18188474861629787130", "12156800 1 17314535658815277245", "12422481 6 18334870411247233569", "12539773 59 17339004461263263438", "13122387 1 17833543492804694396", "13965767 371 18197517309364491592", "14840074 17 18119544368512831472", "15276724 80 18338519759745016124", "20764821 26 18339089168284485804", "3027735 51 18268422602585004277", "35225 105 17245006838674413359", "4112364 45 17197173702902051753", "469060 322 18338504343815037474", "5081480 168 17201100088456379630" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64149, 10, -2 }, { 788, 10, -2 }, { 534, 10, -2 }, { 281, 10, -2 }, { 504, 10, -2 }, { 185, 10, -2 }, { -11, 10, -2 }, { 225, 10, -2 }, { 328, 10, -2 }, { 44, 10, -2 }, { -227, 10, -2 }, { -165, 10, -2 }, { -59, 10, -2 }, { 185, 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 { 1338182, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3665, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 96, 107, 135, 71, 114, 2, 113, 64, 105, 118, 3, 17, 100, 132, 31, 39, 66, 84, 72, 115, 94, 37, 131, 109, 5, 76, 8, 98, 61, 91, 90, 104, 53, 30, 134, 35, 81, 95, 89, 117, 120, 125, 27, 82, 59, 78, 128, 92, 21, 62, 130, 36, 108, 33, 13, 129, 16, 119, 101, 123, 18, 85, 40, 124, 88, 34, 47, 77, 103, 69, 19, 106, 57, 111, 48, 73, 127, 70, 67, 20, 68, 79, 41, 28, 58, 87, 121, 112, 14, 74, 54, 51, 122, 102, 99, 63, 86, 22, 10, 97, 15, 12, 49, 29, 46, 60, 116, 4, 44, 93, 80, 45, 32, 126, 23, 50, 6, 55, 7, 25, 65, 110, 56, 24, 133, 11, 38, 52, 43, 42, 83, 9, 26, 75 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 1.51", "10 -0.55", "11 -0.68", "12 -0.54", "13 -0.77", "14 -0.7", "15 -0.77", "16 -0.7", "17 0.05", "18 -0.57", "19 -0.57", "2 1.51", "20 -0.62", "21 -0.9", "22 0.28", "23 0.28", "24 0.28", "25 0.54", "26 0.28", "27 0.28", "28 0.28", "29 0.28", "3 -0.56", "30 0.56", "31 0.28", "32 0.11", "33 0.04", "34 0.23", "35 0.41", "36 0.47", "4 -0.68", "49 0.4", "5 -0.68", "50 0.4", "51 0.15", "52 0.4", "53 0.4", "54 0.4", "55 0.15", "56 0.5", "57 0.4", "58 0.4", "59 0.5", "6 -0.56", "7 -0.55", "8 -0.68", "9 -0.68" } }, { 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 { "25", "1 11 acceptor", "1 11 donor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 21 cation", "1 21 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "3 17 18 33 cation", "3 17 19 32 cation", "3 19 20 36 cation", "5 17 18 32 33 34 rings", "5 3 22 23 24 25 rings", "5 6 27 28 29 30 rings", "6 19 20 32 34 35 36 rings" } } }, count { heavy-atom 36, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }