PC-Compounds ::= { { id { id cid 21925829 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88 }, element { o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45 }, aid2 { 13, 15, 8, 15, 16, 11, 12, 17, 13, 14, 57, 27, 29, 74, 28, 30, 75, 9, 10, 13, 11, 46, 47, 12, 48, 49, 50, 51, 52, 53, 15, 18, 54, 19, 55, 56, 20, 58, 59, 21, 60, 61, 23, 62, 63, 22, 64, 65, 25, 27, 24, 66, 67, 26, 28, 31, 68, 69, 29, 32, 30, 33, 70, 71, 34, 35, 36, 72, 73, 37, 76, 38, 77, 39, 78, 40, 79, 41, 42, 39, 80, 40, 81, 82, 83, 43, 84, 44, 85, 45, 86, 45, 87, 88 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 15, bottom 18, below 54, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88 }, conformers { { x { { 22448, 10, -4 }, { 33034, 10, -4 }, { 17106, 10, -4 }, { -7199, 10, -4 }, { 37025, 10, -4 }, { 79792, 10, -4 }, { -20279, 10, -4 }, { 13147, 10, -4 }, { -45, 10, -3 }, { 11993, 10, -4 }, { -6292, 10, -4 }, { 6007, 10, -4 }, { 2433, 10, -3 }, { 40343, 10, -4 }, { 30079, 10, -4 }, { 6767, 10, -4 }, { -13194, 10, -4 }, { 54504, 10, -4 }, { 77, 10, -4 }, { -28277, 10, -4 }, { 64899, 10, -4 }, { -35003, 10, -4 }, { -10411, 10, -4 }, { -50155, 10, -4 }, { 70328, 10, -4 }, { -2426, 10, -3 }, { 70914, 10, -4 }, { -8272, 10, -4 }, { 79646, 10, -4 }, { -30221, 10, -4 }, { -56821, 10, -4 }, { 68203, 10, -4 }, { -32322, 10, -4 }, { 86975, 10, -4 }, { -43896, 10, -4 }, { -71717, 10, -4 }, { 75462, 10, -4 }, { -46016, 10, -4 }, { 84699, 10, -4 }, { -51693, 10, -4 }, { -77007, 10, -4 }, { -80213, 10, -4 }, { -90792, 10, -4 }, { -93998, 10, -4 }, { -99287, 10, -4 }, { -8089, 10, -4 }, { 467, 10, -4 }, { 21692, 10, -4 }, { 5821, 10, -4 }, { -42, 10, -3 }, { -16216, 10, -4 }, { 5132, 10, -4 }, { 12853, 10, -4 }, { 39461, 10, -4 }, { -37, 10, -3 }, { 11617, 10, -4 }, { 44594, 10, -4 }, { -8631, 10, -4 }, { -11594, 10, -4 }, { 55898, 10, -4 }, { 56384, 10, -4 }, { -4712, 10, -4 }, { 7627, 10, -4 }, { -32385, 10, -4 }, { -30729, 10, -4 }, { -32797, 10, -4 }, { -31048, 10, -4 }, { -52353, 10, -4 }, { -54324, 10, -4 }, { 69699, 10, -4 }, { 706, 10, -4 }, { -52483, 10, -4 }, { -54771, 10, -4 }, { 85617, 10, -4 }, { -21655, 10, -4 }, { 6103, 10, -3 }, { -28087, 10, -4 }, { 94167, 10, -4 }, { -48324, 10, -4 }, { 73861, 10, -4 }, { -52262, 10, -4 }, { 90226, 10, -4 }, { -62351, 10, -4 }, { -70502, 10, -4 }, { -7621, 10, -3 }, { -9491, 10, -3 }, { -100614, 10, -4 }, { -11002, 10, -3 } }, y { { 18765, 10, -4 }, { -25866, 10, -4 }, { -11023, 10, -4 }, { 24199, 10, -4 }, { 4774, 10, -4 }, { 17379, 10, -4 }, { -53253, 10, -4 }, { 3368, 10, -4 }, { 4954, 10, -4 }, { 10338, 10, -4 }, { 19141, 10, -4 }, { 24413, 10, -4 }, { 9551, 10, -4 }, { -3603, 10, -4 }, { -14784, 10, -4 }, { -21353, 10, -4 }, { 3754, 10, -3 }, { -9076, 10, -4 }, { -22778, 10, -4 }, { 36605, 10, -4 }, { 951, 10, -4 }, { 28408, 10, -4 }, { -3352, 10, -3 }, { 27754, 10, -4 }, { 2844, 10, -4 }, { -31949, 10, -4 }, { 10031, 10, -4 }, { -46724, 10, -4 }, { 13207, 10, -4 }, { -44477, 10, -4 }, { 19278, 10, -4 }, { -3282, 10, -4 }, { -21039, 10, -4 }, { 17766, 10, -4 }, { -46649, 10, -4 }, { 1828, 10, -3 }, { 1175, 10, -4 }, { -23062, 10, -4 }, { 11539, 10, -4 }, { -35679, 10, -4 }, { 7925, 10, -4 }, { 27712, 10, -4 }, { 7, 10, -1 }, { 26789, 10, -4 }, { 16432, 10, -4 }, { -1349, 10, -4 }, { 1635, 10, -4 }, { 11244, 10, -4 }, { 4414, 10, -4 }, { 25896, 10, -4 }, { 18491, 10, -4 }, { 2821, 10, -3 }, { 31137, 10, -4 }, { 2319, 10, -4 }, { -19931, 10, -4 }, { -30922, 10, -4 }, { 9091, 10, -4 }, { 44142, 10, -4 }, { 42319, 10, -4 }, { -17939, 10, -4 }, { -12469, 10, -4 }, { -13382, 10, -4 }, { -24814, 10, -4 }, { 46782, 10, -4 }, { 32517, 10, -4 }, { 32844, 10, -4 }, { 18183, 10, -4 }, { 23524, 10, -4 }, { 37904, 10, -4 }, { 11933, 10, -4 }, { -52069, 10, -4 }, { 9195, 10, -4 }, { 23535, 10, -4 }, { 24792, 10, -4 }, { -63092, 10, -4 }, { -11363, 10, -4 }, { -11128, 10, -4 }, { 25834, 10, -4 }, { -56468, 10, -4 }, { -351, 10, -3 }, { -14688, 10, -4 }, { 14843, 10, -4 }, { -37023, 10, -4 }, { 536, 10, -4 }, { 35836, 10, -4 }, { -1058, 10, -4 }, { 34135, 10, -4 }, { 15715, 10, -4 } }, z { { 28681, 10, -4 }, { 1905, 10, -4 }, { 10326, 10, -4 }, { 5479, 10, -4 }, { 1829, 10, -3 }, { 5369, 10, -4 }, { -6281, 10, -4 }, { 12086, 10, -4 }, { 19516, 10, -4 }, { -1657, 10, -4 }, { 19204, 10, -4 }, { -863, 10, -4 }, { 20742, 10, -4 }, { 6981, 10, -4 }, { 6414, 10, -4 }, { 10187, 10, -4 }, { 5317, 10, -4 }, { 8312, 10, -4 }, { -3473, 10, -4 }, { 7552, 10, -4 }, { 4353, 10, -4 }, { -3483, 10, -4 }, { -3853, 10, -4 }, { -1484, 10, -4 }, { -8664, 10, -4 }, { -988, 10, -4 }, { 1276, 10, -3 }, { -7074, 10, -4 }, { -775, 10, -3 }, { -2584, 10, -4 }, { -12341, 10, -4 }, { -21173, 10, -4 }, { 2823, 10, -4 }, { -18766, 10, -4 }, { -552, 10, -4 }, { -10268, 10, -4 }, { -32279, 10, -4 }, { 489, 10, -3 }, { -31071, 10, -4 }, { 3224, 10, -4 }, { -2563, 10, -4 }, { -1605, 10, -3 }, { -641, 10, -4 }, { -14128, 10, -4 }, { -6423, 10, -4 }, { 14842, 10, -4 }, { 29936, 10, -4 }, { -6602, 10, -4 }, { -8477, 10, -4 }, { 25522, 10, -4 }, { 2379, 10, -3 }, { -1112, 10, -3 }, { 4466, 10, -4 }, { -2167, 10, -4 }, { 18345, 10, -4 }, { 12564, 10, -4 }, { 23504, 10, -4 }, { 12802, 10, -4 }, { -4439, 10, -4 }, { 1995, 10, -4 }, { 18591, 10, -4 }, { -6368, 10, -4 }, { -11172, 10, -4 }, { 7412, 10, -4 }, { 17407, 10, -4 }, { -13269, 10, -4 }, { -359, 10, -3 }, { 8401, 10, -4 }, { -1577, 10, -4 }, { 23333, 10, -4 }, { -9853, 10, -4 }, { -12462, 10, -4 }, { -22247, 10, -4 }, { 9009, 10, -4 }, { -8138, 10, -4 }, { -22296, 10, -4 }, { 415, 10, -3 }, { -17836, 10, -4 }, { -1846, 10, -4 }, { -41954, 10, -4 }, { 7864, 10, -4 }, { -39828, 10, -4 }, { 4889, 10, -4 }, { 2019, 10, -4 }, { -22058, 10, -4 }, { 5364, 10, -4 }, { -18623, 10, -4 }, { -4924, 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 "014E8FC500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1039682, 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 { 81385, 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 { "12133447 93 18341615948799915790", "13008946 113 18261391100929641451", "14017579 153 18410579487448468595", "14117953 113 18413668028954085569", "15400415 2 17979349763892577001", "15444296 7 17894352176816054949", "15840311 113 15285359479882887888", "15890870 6 18409161083831904783", "18365409 1 18410572911573171005", "21133410 38 17771628954770279889", "21133410 62 17972575738464475895", "21360443 126 18409725145311482568", "21792938 79 15430605085516651373", "21792964 463 17895483613399952286", "5776283 40 18412539908338362457", "6703917 75 18339925922936010901" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 88944, 10, -2 }, { 2872, 10, -2 }, { 628, 10, -2 }, { 215, 10, -2 }, { 242, 10, -2 }, { 785, 10, -2 }, { -62, 10, -2 }, { -2395, 10, -2 }, { -202, 10, -1 }, { 1251, 10, -2 }, { -81, 10, -2 }, { -507, 10, -2 }, { -133, 10, -2 }, { 97, 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 { 1939165, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4815, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 2, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 46, 96, 76, 101, 71, 52, 18, 77, 67, 106, 44, 43, 80, 53, 26, 72, 20, 99, 23, 32, 5, 109, 13, 68, 74, 107, 103, 61, 88, 75, 57, 38, 79, 21, 42, 64, 29, 81, 93, 105, 89, 85, 31, 7, 4, 48, 66, 24, 108, 82, 102, 65, 58, 70, 95, 39, 34, 10, 98, 25, 33, 15, 86, 69, 97, 100, 12, 84, 87, 90, 54, 8, 27, 59, 16, 104, 83, 45, 17, 41, 51, 91, 35, 40, 37, 50, 19, 11, 30, 73, 36, 56, 14, 55, 49, 63, 6, 9, 47, 78, 22, 94, 28, 62, 60, 3, 92 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "56", "1 -0.57", "11 0.27", "12 0.27", "13 0.57", "14 0.36", "15 0.57", "16 0.3", "17 0.27", "18 0.18", "19 0.18", "2 -0.57", "21 -0.18", "23 -0.18", "27 -0.3", "28 -0.3", "29 -0.15", "3 -0.66", "30 -0.15", "31 0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.14", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.81", "40 -0.15", "41 -0.15", "42 -0.15", "43 -0.15", "44 -0.15", "45 -0.15", "5 -0.73", "57 0.37", "6 0.03", "7 0.03", "70 0.15", "71 0.15", "74 0.27", "75 0.27", "76 0.15", "77 0.15", "78 0.15", "79 0.15", "8 0.36", "80 0.15", "81 0.15", "82 0.15", "83 0.15", "84 0.15", "85 0.15", "86 0.15", "87 0.15", "88 0.15" } }, { 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 { 126, 10, -1 } }, { 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 { "16", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 cation", "1 7 donor", "4 20 22 24 31 hydrophobe", "5 6 21 25 27 29 rings", "5 7 23 26 28 30 rings", "6 25 29 32 34 37 39 rings", "6 26 30 33 35 38 40 rings", "6 3 5 8 13 14 15 rings", "6 36 41 42 43 44 45 rings", "6 4 8 9 10 11 12 rings" } } }, count { heavy-atom 45, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }