PC-Compounds ::= { { id { id cid 60188712 }, 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 }, element { o, o, o, o, o, 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, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 30, 30, 31, 31, 32, 33, 33 }, aid2 { 10, 14, 8, 20, 19, 27, 33, 29, 33, 9, 11, 15, 16, 19, 47, 17, 10, 12, 34, 11, 35, 36, 37, 13, 38, 39, 14, 40, 41, 16, 42, 17, 43, 44, 45, 46, 18, 20, 48, 21, 22, 23, 24, 25, 26, 27, 49, 28, 50, 30, 51, 31, 52, 29, 29, 53, 32, 54, 32, 55, 56, 57, 58 }, order { single, single, single, single, double, 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, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 12, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 11, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 16, bottom 13, below 42, 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 }, conformers { { x { { 38699, 10, -4 }, { -18675, 10, -4 }, { 25682, 10, -4 }, { -19717, 10, -4 }, { -31749, 10, -4 }, { 23596, 10, -4 }, { 29497, 10, -4 }, { -5772, 10, -4 }, { 3828, 10, -3 }, { 39298, 10, -4 }, { 25867, 10, -4 }, { 42607, 10, -4 }, { 39813, 10, -4 }, { 45499, 10, -4 }, { 16218, 10, -4 }, { 43426, 10, -4 }, { 1491, 10, -4 }, { -6213, 10, -4 }, { 21613, 10, -4 }, { -1881, 10, -3 }, { 7416, 10, -4 }, { -31541, 10, -4 }, { 1163, 10, -4 }, { 394, 10, -4 }, { -32188, 10, -4 }, { -43274, 10, -4 }, { -1203, 10, -3 }, { -1296, 10, -3 }, { -18901, 10, -4 }, { -44571, 10, -4 }, { -55657, 10, -4 }, { -56306, 10, -4 }, { -32196, 10, -4 }, { 43026, 10, -4 }, { 47651, 10, -4 }, { 27108, 10, -4 }, { 18556, 10, -4 }, { 53399, 10, -4 }, { 37748, 10, -4 }, { 28953, 10, -4 }, { 44193, 10, -4 }, { 56206, 10, -4 }, { 17304, 10, -4 }, { 20147, 10, -4 }, { 47632, 10, -4 }, { 48379, 10, -4 }, { 25646, 10, -4 }, { -3095, 10, -4 }, { 6085, 10, -4 }, { 5253, 10, -4 }, { -23185, 10, -4 }, { -43066, 10, -4 }, { -18408, 10, -4 }, { -4509, 10, -3 }, { -64795, 10, -4 }, { -65947, 10, -4 }, { -34752, 10, -4 }, { -40044, 10, -4 } }, y { { 603, 10, -4 }, { 39239, 10, -4 }, { -23529, 10, -4 }, { -25907, 10, -4 }, { -38148, 10, -4 }, { 23718, 10, -4 }, { -23234, 10, -4 }, { 44277, 10, -4 }, { 2336, 10, -3 }, { 14986, 10, -4 }, { 21715, 10, -4 }, { 16467, 10, -4 }, { 1437, 10, -4 }, { -4835, 10, -4 }, { 35991, 10, -4 }, { -19907, 10, -4 }, { 34145, 10, -4 }, { 22576, 10, -4 }, { -24806, 10, -4 }, { 26309, 10, -4 }, { -28518, 10, -4 }, { 1973, 10, -3 }, { -24891, 10, -4 }, { -35658, 10, -4 }, { 5964, 10, -4 }, { 27098, 10, -4 }, { -2856, 10, -3 }, { -39254, 10, -4 }, { -35549, 10, -4 }, { -436, 10, -4 }, { 20701, 10, -4 }, { 6932, 10, -4 }, { -32014, 10, -4 }, { 33241, 10, -4 }, { 17775, 10, -4 }, { 30766, 10, -4 }, { 15197, 10, -4 }, { 17942, 10, -4 }, { 21029, 10, -4 }, { -32, 10, -4 }, { -326, 10, -3 }, { -2656, 10, -4 }, { 39072, 10, -4 }, { 44291, 10, -4 }, { -2417, 10, -3 }, { -24617, 10, -4 }, { -25023, 10, -4 }, { 12954, 10, -4 }, { -19131, 10, -4 }, { -38533, 10, -4 }, { 21, 10, -4 }, { 37826, 10, -4 }, { -44765, 10, -4 }, { -11139, 10, -4 }, { 26432, 10, -4 }, { 1951, 10, -4 }, { -39704, 10, -4 }, { -24373, 10, -4 } }, z { { 7849, 10, -4 }, { 4783, 10, -4 }, { 18938, 10, -4 }, { -19455, 10, -4 }, { -2538, 10, -4 }, { -1702, 10, -4 }, { -3947, 10, -4 }, { 3669, 10, -4 }, { -3743, 10, -4 }, { 9237, 10, -4 }, { 12799, 10, -4 }, { -16588, 10, -4 }, { -16241, 10, -4 }, { -3479, 10, -4 }, { -3664, 10, -4 }, { -3342, 10, -4 }, { -1135, 10, -4 }, { -3228, 10, -4 }, { 742, 10, -3 }, { 647, 10, -4 }, { 5107, 10, -4 }, { 1205, 10, -4 }, { -6847, 10, -4 }, { 14976, 10, -4 }, { 3353, 10, -4 }, { -401, 10, -4 }, { -8542, 10, -4 }, { 13006, 10, -4 }, { 1118, 10, -4 }, { 3895, 10, -4 }, { 142, 10, -4 }, { 2289, 10, -4 }, { -15583, 10, -4 }, { -2831, 10, -4 }, { 15746, 10, -4 }, { 1889, 10, -3 }, { 17688, 10, -4 }, { -17925, 10, -4 }, { -25292, 10, -4 }, { -16726, 10, -4 }, { -25121, 10, -4 }, { -2538, 10, -4 }, { -14143, 10, -4 }, { 2358, 10, -4 }, { 5835, 10, -4 }, { -11895, 10, -4 }, { -13158, 10, -4 }, { -7035, 10, -4 }, { -14599, 10, -4 }, { 24269, 10, -4 }, { 4701, 10, -4 }, { -2164, 10, -4 }, { 20586, 10, -4 }, { 5647, 10, -4 }, { -1122, 10, -4 }, { 2725, 10, -4 }, { -22965, 10, -4 }, { -15657, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396682800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 792207, 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 { 66668, 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 { "10316853 100 18409453583209111361", "10675989 125 17546997989674230469", "10864689 126 18123472674302819276", "1100329 8 18409728452162097934", "11513181 2 18129667542284849078", "11578080 2 16987696048430745834", "12788726 201 17833551571680629540", "12978246 48 18194395598121183569", "13122387 1 17257087069812396560", "13165053 182 17246437566149569084", "13383661 66 17412757103152892814", "1361 2 18337388249772212449", "14117953 113 17836076780659152269", "15001296 14 18264762337076816137", "15320467 1 18410576227356585737", "15351339 4 18192694847603244707", "15968369 153 18128249193991838915", "15975801 100 17752220391995066630", "161222 619 17977134295992277649", "17627616 140 18334850619695015471", "20764821 26 18335979856648788618", "21133410 62 18042675105913023317", "21133410 90 17203323446637635962", "21585483 110 18191580849209230173", "325973 47 17689717888524507353", "3298306 158 18335700520951172973", "338550 245 18335422382752484380", "354706 35 16179015425051878205", "394071 54 17839753569624459417", "437795 70 18127992840273639966", "4403749 210 17397238566732859410", "463206 1 18411698802779757009", "5047190 2 18342170129295171615", "508706 21 18194126445527289162", "5309563 4 18122062005380459337", "653340 110 17836917168209938368", "9543594 6 18412542123887216289", "9896288 288 17191217532270143266" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63483, 10, -2 }, { 1031, 10, -2 }, { 725, 10, -2 }, { 135, 10, -2 }, { 302, 10, -2 }, { 14, 10, -1 }, { -14, 10, -2 }, { -413, 10, -2 }, { -113, 10, -2 }, { 297, 10, -2 }, { 64, 10, -2 }, { -74, 10, -2 }, { 97, 10, -2 }, { -126, 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 { 1400995, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3403, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 83, 108, 61, 35, 106, 10, 115, 86, 46, 72, 114, 36, 37, 49, 129, 101, 88, 73, 96, 104, 130, 67, 109, 29, 87, 102, 103, 33, 100, 74, 57, 85, 27, 110, 105, 120, 127, 68, 66, 56, 17, 71, 131, 39, 113, 99, 55, 77, 79, 58, 80, 112, 128, 78, 54, 92, 25, 97, 31, 23, 47, 64, 123, 41, 44, 117, 63, 95, 59, 15, 82, 28, 21, 51, 53, 75, 94, 1, 11, 16, 116, 45, 62, 48, 43, 124, 84, 60, 107, 69, 8, 76, 18, 125, 122, 24, 118, 4, 6, 126, 52, 111, 98, 50, 81, 14, 90, 93, 40, 5, 3, 19, 70, 133, 132, 32, 9, 34, 42, 65, 26, 89, 13, 119, 38, 30, 20, 91, 22, 12, 121, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.54", "10 0.26", "11 0.21", "14 0.28", "15 0.45", "16 0.3", "17 0.11", "18 -0.15", "19 0.54", "2 -0.02", "20 0.09", "21 0.09", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 0.08", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.56", "4 -0.36", "47 0.37", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.69", "7 -0.73", "8 -0.41", "9 0.21" } }, { 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 { 88, 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 { "13", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "4 6 9 10 11 rings", "5 2 8 17 18 20 rings", "5 4 5 27 29 33 rings", "6 1 9 10 12 13 14 rings", "6 21 23 24 27 28 29 rings", "6 22 25 26 30 31 32 rings" } } }, count { heavy-atom 33, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }