PC-Compounds ::= { { id { id cid 50789407 }, 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 }, element { o, o, o, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 17, 17, 18, 18, 18, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 21, 30, 19, 31, 10, 11, 41, 8, 19, 42, 10, 14, 26, 31, 56, 12, 18, 34, 10, 13, 35, 36, 14, 16, 21, 37, 38, 17, 39, 40, 20, 16, 19, 22, 43, 23, 24, 44, 45, 46, 22, 47, 25, 48, 27, 49, 28, 50, 29, 51, 27, 28, 52, 53, 30, 54, 55, 32, 33, 57, 58, 59, 60, 61 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 18, below 34, 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 }, conformers { { x { { 32899, 10, -4 }, { 44323, 10, -4 }, { -1901, 10, -3 }, { -13675, 10, -4 }, { 35706, 10, -4 }, { -17966, 10, -4 }, { -32836, 10, -4 }, { 48362, 10, -4 }, { -37037, 10, -4 }, { -23046, 10, -4 }, { -1752, 10, -4 }, { 46764, 10, -4 }, { -46955, 10, -4 }, { -4693, 10, -4 }, { 21026, 10, -4 }, { 10963, 10, -4 }, { -43207, 10, -4 }, { 54321, 10, -4 }, { 34495, 10, -4 }, { 5538, 10, -4 }, { 40863, 10, -4 }, { 18383, 10, -4 }, { -48059, 10, -4 }, { -34896, 10, -4 }, { 41812, 10, -4 }, { -36294, 10, -4 }, { -44604, 10, -4 }, { -31441, 10, -4 }, { 33928, 10, -4 }, { 2872, 10, -3 }, { -24675, 10, -4 }, { -23496, 10, -4 }, { -14458, 10, -4 }, { 55222, 10, -4 }, { -37645, 10, -4 }, { -40391, 10, -4 }, { 56517, 10, -4 }, { 40309, 10, -4 }, { -57046, 10, -4 }, { -47498, 10, -4 }, { -15227, 10, -4 }, { 27415, 10, -4 }, { 12642, 10, -4 }, { 47721, 10, -4 }, { 64032, 10, -4 }, { 55805, 10, -4 }, { 3579, 10, -4 }, { 26254, 10, -4 }, { -54523, 10, -4 }, { -31085, 10, -4 }, { 4747, 10, -3 }, { -48455, 10, -4 }, { -24977, 10, -4 }, { 32249, 10, -4 }, { 22215, 10, -4 }, { -36783, 10, -4 }, { -19576, 10, -4 }, { -33531, 10, -4 }, { -18244, 10, -4 }, { -13864, 10, -4 }, { -432, 10, -3 } }, y { { -31081, 10, -4 }, { 24757, 10, -4 }, { -3491, 10, -3 }, { 26248, 10, -4 }, { 8112, 10, -4 }, { 36999, 10, -4 }, { -30585, 10, -4 }, { 2025, 10, -4 }, { 33862, 10, -4 }, { 32562, 10, -4 }, { 26637, 10, -4 }, { -13029, 10, -4 }, { 24208, 10, -4 }, { 33396, 10, -4 }, { 24036, 10, -4 }, { 21805, 10, -4 }, { 9687, 10, -4 }, { 9031, 10, -4 }, { 19223, 10, -4 }, { 35551, 10, -4 }, { -20482, 10, -4 }, { 30785, 10, -4 }, { 2464, 10, -4 }, { 3486, 10, -4 }, { -1884, 10, -3 }, { -17157, 10, -4 }, { -10958, 10, -4 }, { -9936, 10, -4 }, { -2909, 10, -3 }, { -36264, 10, -4 }, { -38471, 10, -4 }, { -5266, 10, -3 }, { -61413, 10, -4 }, { 3505, 10, -4 }, { 3238, 10, -3 }, { 44142, 10, -4 }, { -1747, 10, -3 }, { -14606, 10, -4 }, { 2592, 10, -3 }, { 26561, 10, -4 }, { 22005, 10, -4 }, { 3795, 10, -4 }, { 16913, 10, -4 }, { 817, 10, -3 }, { 4711, 10, -4 }, { 19709, 10, -4 }, { 40773, 10, -4 }, { 32434, 10, -4 }, { 7193, 10, -4 }, { 8982, 10, -4 }, { -11246, 10, -4 }, { -16463, 10, -4 }, { -14027, 10, -4 }, { -3101, 10, -3 }, { -4486, 10, -3 }, { -35147, 10, -4 }, { -52191, 10, -4 }, { -57044, 10, -4 }, { -622, 10, -2 }, { -71496, 10, -4 }, { -57299, 10, -4 } }, z { { -5069, 10, -4 }, { 5893, 10, -4 }, { 12511, 10, -4 }, { -9783, 10, -4 }, { -7759, 10, -4 }, { 919, 10, -3 }, { -6038, 10, -4 }, { -11175, 10, -4 }, { -6574, 10, -4 }, { -2089, 10, -4 }, { -3019, 10, -4 }, { -13816, 10, -4 }, { 366, 10, -4 }, { 8791, 10, -4 }, { 3334, 10, -4 }, { -6122, 10, -4 }, { -1332, 10, -4 }, { -23346, 10, -4 }, { 66, 10, -3 }, { 18178, 10, -4 }, { -208, 10, -3 }, { 15276, 10, -4 }, { -12234, 10, -4 }, { 7998, 10, -4 }, { 11545, 10, -4 }, { -4472, 10, -4 }, { -13805, 10, -4 }, { 6429, 10, -4 }, { 17297, 10, -4 }, { 6778, 10, -4 }, { 2231, 10, -4 }, { -3131, 10, -4 }, { 5365, 10, -4 }, { -2741, 10, -4 }, { -17436, 10, -4 }, { -4723, 10, -4 }, { -16148, 10, -4 }, { -22555, 10, -4 }, { -359, 10, -3 }, { 11078, 10, -4 }, { -18833, 10, -4 }, { -11693, 10, -4 }, { -15642, 10, -4 }, { -32051, 10, -4 }, { -25978, 10, -4 }, { -21397, 10, -4 }, { 27489, 10, -4 }, { 22601, 10, -4 }, { -19579, 10, -4 }, { 16565, 10, -4 }, { 16749, 10, -4 }, { -22351, 10, -4 }, { 14065, 10, -4 }, { 27795, 10, -4 }, { 6083, 10, -4 }, { -14237, 10, -4 }, { -13355, 10, -4 }, { -354, 10, -3 }, { 1561, 10, -3 }, { 1156, 10, -4 }, { 5841, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0306FC1F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 615653, 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 { 61003, 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 { "11186622 123 18410291411000768412", "12218070 45 17976241454044329250", "12355185 1 18126539311518185783", "13165053 182 17318497320577399150", "13383661 66 17477218591976013738", "14251757 5 18410582746974756622", "144659 178 17690000038075646286", "15250474 111 18337107861237572220", "15320467 1 18338232798792431803", "15351339 4 18336537248883004043", "17627616 140 17471861299027084343", "19611394 137 18201712943670012208", "19958102 18 18262224535449549933", "20764821 26 18123468267708733739", "20775530 9 18269278018309962297", "23516275 137 17400395272024581968", "325973 47 18122345666326789962", "4394409 98 17901361430262145439", "44344687 77 17620458539597799855", "444735 86 18340195384266663716", "45266715 3 17979882164396892197", "463206 1 18411142458701866802", "5265222 85 18263654978497156133", "5309563 4 17762618790875358631", "56633871 153 17907028618709569459", "636783 205 15092826657144094874", "636783 38 18193808528471108146", "6433294 58 18410572864550154304" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64159, 10, -2 }, { 1176, 10, -2 }, { 843, 10, -2 }, { 155, 10, -2 }, { 504, 10, -2 }, { 98, 10, -1 }, { 1, 10, -1 }, { 153, 10, -2 }, { 433, 10, -2 }, { -4, 10, 0 }, { -254, 10, -2 }, { 144, 10, -2 }, { -34, 10, -2 }, { -57, 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 { 1382421, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3546, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 56, 118, 44, 81, 58, 69, 59, 47, 135, 23, 114, 112, 18, 87, 122, 22, 124, 2, 76, 143, 131, 25, 109, 138, 88, 38, 121, 71, 115, 7, 13, 82, 120, 105, 139, 106, 52, 95, 149, 85, 99, 72, 65, 35, 89, 101, 42, 126, 111, 67, 84, 97, 113, 62, 74, 50, 119, 147, 110, 53, 140, 70, 29, 17, 48, 4, 39, 123, 127, 125, 8, 100, 45, 92, 132, 93, 80, 137, 148, 10, 145, 32, 64, 14, 128, 133, 94, 31, 30, 43, 6, 57, 54, 79, 19, 144, 12, 49, 117, 96, 51, 107, 130, 61, 9, 34, 91, 77, 134, 37, 103, 146, 55, 108, 66, 27, 41, 33, 73, 75, 3, 83, 98, 60, 86, 21, 5, 129, 20, 78, 46, 40, 16, 142, 26, 141, 90, 28, 136, 116, 104, 24, 11, 102, 68, 63, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.28", "10 0.01", "11 -0.15", "12 0.18", "13 0.14", "14 0.23", "15 0.09", "16 -0.15", "17 -0.14", "19 0.54", "2 -0.57", "20 -0.15", "21 -0.04", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.12", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.01", "31 0.57", "32 0.06", "4 0.03", "41 0.27", "42 0.37", "43 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.37", "6 -0.57", "7 -0.55", "8 0.3", "9 0.18" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 33 hydrophobe", "1 4 donor", "1 5 donor", "1 7 donor", "3 4 6 10 cation", "5 1 21 25 29 30 rings", "5 4 6 10 11 14 rings", "6 11 14 15 16 20 22 rings", "6 17 23 24 26 27 28 rings" } } }, count { heavy-atom 33, 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 24 } } }