PC-Compounds ::= { { id { id cid 35028620 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 4, 35, 23, 55, 23, 5, 6, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 33, 34, 12, 36, 13, 14, 37, 38, 16, 41, 42, 15, 39, 40, 23, 43, 44, 18, 45, 20, 46, 18, 21, 47, 48, 49, 20, 22, 50, 51, 52, 22, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity clockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 31, right 10, rtop 12, rbottom 36, parity same, type planar }, planar { left 15, ltop 13, lbottom 45, right 18, rtop 17, rbottom 49, parity same, type planar }, planar { left 16, ltop 12, lbottom 46, right 20, rtop 19, rbottom 52, parity same, type planar }, planar { left 21, ltop 17, lbottom 53, right 22, rtop 19, rbottom 54, 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, 53, 54, 55 }, conformers { { x { { 52829, 10, -4 }, { -58923, 10, -4 }, { -56869, 10, -4 }, { 39028, 10, -4 }, { 38441, 10, -4 }, { 32314, 10, -4 }, { 45532, 10, -4 }, { 29718, 10, -4 }, { 39587, 10, -4 }, { 18293, 10, -4 }, { -31996, 10, -4 }, { 6614, 10, -4 }, { -18297, 10, -4 }, { -39115, 10, -4 }, { -1768, 10, -3 }, { -509, 10, -4 }, { -1857, 10, -4 }, { -10618, 10, -4 }, { 3953, 10, -4 }, { -155, 10, -3 }, { -9519, 10, -4 }, { -6964, 10, -4 }, { -5241, 10, -3 }, { 34558, 10, -4 }, { 27949, 10, -4 }, { 43048, 10, -4 }, { 23049, 10, -4 }, { 38803, 10, -4 }, { 4488, 10, -3 }, { 56196, 10, -4 }, { 37679, 10, -4 }, { 41051, 10, -4 }, { 28869, 10, -4 }, { 4443, 10, -3 }, { 53252, 10, -4 }, { 17331, 10, -4 }, { -38423, 10, -4 }, { -30634, 10, -4 }, { -11768, 10, -4 }, { -14046, 10, -4 }, { -545, 10, -4 }, { 9425, 10, -4 }, { -32855, 10, -4 }, { -40937, 10, -4 }, { -23705, 10, -4 }, { -5273, 10, -4 }, { 6049, 10, -4 }, { 3225, 10, -4 }, { -113, 10, -2 }, { 10429, 10, -4 }, { 10659, 10, -4 }, { -7001, 10, -4 }, { -17349, 10, -4 }, { -12901, 10, -4 }, { -67539, 10, -4 } }, y { { -7806, 10, -4 }, { -227, 10, -3 }, { -14131, 10, -4 }, { -4247, 10, -4 }, { 9869, 10, -4 }, { -14846, 10, -4 }, { 20823, 10, -4 }, { -27508, 10, -4 }, { 23078, 10, -4 }, { -30184, 10, -4 }, { -2946, 10, -4 }, { -20773, 10, -4 }, { 3708, 10, -4 }, { 955, 10, -4 }, { 18715, 10, -4 }, { -21314, 10, -4 }, { 22484, 10, -4 }, { 27086, 10, -4 }, { 2441, 10, -4 }, { -11494, 10, -4 }, { 2163, 10, -3 }, { 12715, 10, -4 }, { -5986, 10, -4 }, { -4127, 10, -4 }, { 12724, 10, -4 }, { 9624, 10, -4 }, { -10964, 10, -4 }, { -17366, 10, -4 }, { 302, 10, -2 }, { 18491, 10, -4 }, { -34906, 10, -4 }, { 14374, 10, -4 }, { 25167, 10, -4 }, { 3163, 10, -3 }, { -16246, 10, -4 }, { -39815, 10, -4 }, { -464, 10, -4 }, { -13834, 10, -4 }, { 6, 10, -4 }, { -214, 10, -4 }, { -2393, 10, -3 }, { -10535, 10, -4 }, { -1723, 10, -4 }, { 11754, 10, -4 }, { 23143, 10, -4 }, { -30807, 10, -4 }, { 29993, 10, -4 }, { 1326, 10, -3 }, { 3778, 10, -3 }, { 3937, 10, -4 }, { 3714, 10, -4 }, { -13805, 10, -4 }, { 2897, 10, -3 }, { 13055, 10, -4 }, { -6866, 10, -4 } }, z { { -3587, 10, -4 }, { 10132, 10, -4 }, { -9144, 10, -4 }, { -4942, 10, -4 }, { -10945, 10, -4 }, { -13764, 10, -4 }, { -2962, 10, -4 }, { -6071, 10, -4 }, { 10851, 10, -4 }, { 43, 10, -3 }, { -15717, 10, -4 }, { 813, 10, -4 }, { -17695, 10, -4 }, { -2767, 10, -4 }, { -18613, 10, -4 }, { 14014, 10, -4 }, { 44, 10, -3 }, { -10858, 10, -4 }, { 22128, 10, -4 }, { 23112, 10, -4 }, { 13311, 10, -4 }, { 23003, 10, -4 }, { -1168, 10, -4 }, { 5061, 10, -4 }, { -12393, 10, -4 }, { -20908, 10, -4 }, { -18131, 10, -4 }, { -22251, 10, -4 }, { -8611, 10, -4 }, { -1989, 10, -4 }, { -5867, 10, -4 }, { 17314, 10, -4 }, { 10238, 10, -4 }, { 15673, 10, -4 }, { 1219, 10, -4 }, { 5389, 10, -4 }, { -24264, 10, -4 }, { -15979, 10, -4 }, { -9752, 10, -4 }, { -27027, 10, -4 }, { -6881, 10, -4 }, { -1653, 10, -4 }, { 5815, 10, -4 }, { -2611, 10, -4 }, { -26524, 10, -4 }, { 16429, 10, -4 }, { 1659, 10, -4 }, { -24, 10, -2 }, { -12681, 10, -4 }, { 30877, 10, -4 }, { 13645, 10, -4 }, { 32256, 10, -4 }, { 15094, 10, -4 }, { 32105, 10, -4 }, { 11072, 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 "02167E8C00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 171402, 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 { 35578, 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 { "12467345 10 18060148604615345065", "12596599 1 17697321716253764334", "12633257 1 10591469548214230380", "13402501 40 18261957448380405196", "1361 2 18264774435789303340", "14251732 17 9367347037784042543", "14251757 17 18260266347735744919", "14251764 3 17458348520207000380", "14251764 30 17275102799925869143", "14932701 244 18340202990622213064", "19930381 70 18408323263691536396", "20429585 67 18407761430524193521", "23419403 2 18044965564474281595", "238 59 18262800653877486948", "57359948 33 15287290231323935039" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45572, 10, -2 }, { 1051, 10, -2 }, { 352, 10, -2 }, { 223, 10, -2 }, { 611, 10, -2 }, { 26, 10, -2 }, { 94, 10, -2 }, { 137, 10, -2 }, { -318, 10, -2 }, { -269, 10, -2 }, { -3, 10, -2 }, { 74, 10, -2 }, { -41, 10, -2 }, { 77, 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 { 862363, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2789, 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 { 3, 56, 23, 75, 21, 9, 15, 82, 34, 60, 41, 36, 61, 86, 96, 47, 72, 20, 64, 29, 84, 88, 1, 81, 2, 83, 48, 13, 63, 49, 19, 70, 12, 79, 62, 37, 22, 55, 11, 77, 43, 94, 92, 10, 58, 8, 71, 97, 87, 67, 26, 98, 66, 5, 52, 32, 30, 78, 44, 69, 39, 93, 76, 25, 65, 18, 7, 35, 53, 80, 91, 74, 51, 46, 45, 31, 38, 85, 16, 6, 73, 14, 40, 24, 50, 57, 17, 95, 33, 54, 4, 59, 42, 89, 28, 90, 27, 68 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.68", "10 -0.29", "12 0.28", "13 0.14", "14 0.06", "15 -0.29", "16 -0.29", "17 0.28", "18 -0.29", "19 0.28", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.66", "3 -0.57", "31 0.15", "35 0.4", "36 0.15", "4 0.28", "45 0.15", "46 0.15", "49 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "6 0.14", "8 -0.29" } }, { 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "3 2 3 23 anion", "4 11 13 14 15 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }