PC-Compounds ::= { { id { id cid 4031872 }, 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 }, element { f, 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, 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, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 12, 12, 12, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 16, 13, 8, 12, 27, 10, 13, 32, 9, 11, 18, 25, 8, 9, 14, 15, 13, 11, 19, 20, 18, 28, 29, 16, 30, 17, 31, 17, 33, 23, 21, 34, 22, 35, 22, 36, 37, 24, 38, 26, 39, 26, 40, 41 }, order { single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { 19562, 10, -4 }, { 13004, 10, -4 }, { -14312, 10, -4 }, { 20706, 10, -4 }, { 17825, 10, -4 }, { -38933, 10, -4 }, { 8198, 10, -4 }, { -5546, 10, -4 }, { 14109, 10, -4 }, { 24518, 10, -4 }, { 23145, 10, -4 }, { -28457, 10, -4 }, { 15767, 10, -4 }, { 16688, 10, -4 }, { -10817, 10, -4 }, { 11418, 10, -4 }, { -2334, 10, -4 }, { -35119, 10, -4 }, { 29712, 10, -4 }, { 27085, 10, -4 }, { 33601, 10, -4 }, { 32297, 10, -4 }, { -369, 10, -2 }, { -43093, 10, -4 }, { -44916, 10, -4 }, { -47208, 10, -4 }, { -10236, 10, -4 }, { -31006, 10, -4 }, { -32645, 10, -4 }, { 2742, 10, -3 }, { -21439, 10, -4 }, { 21904, 10, -4 }, { -6427, 10, -4 }, { 30783, 10, -4 }, { 261, 10, -2 }, { 37656, 10, -4 }, { 35327, 10, -4 }, { -3363, 10, -3 }, { -44704, 10, -4 }, { -47934, 10, -4 }, { -52053, 10, -4 } }, y { { 52807, 10, -4 }, { 7344, 10, -4 }, { 901, 10, -3 }, { -12757, 10, -4 }, { -2001, 10, -4 }, { -6552, 10, -4 }, { 18428, 10, -4 }, { 20074, 10, -4 }, { 5061, 10, -4 }, { -20366, 10, -4 }, { -14822, 10, -4 }, { 10244, 10, -4 }, { 37, 10, -4 }, { 29469, 10, -4 }, { 32793, 10, -4 }, { 42188, 10, -4 }, { 43851, 10, -4 }, { -3152, 10, -4 }, { -33206, 10, -4 }, { -22371, 10, -4 }, { -40631, 10, -4 }, { -35219, 10, -4 }, { -11004, 10, -4 }, { -23335, 10, -4 }, { -18607, 10, -4 }, { -27284, 10, -4 }, { -149, 10, -4 }, { 14463, 10, -4 }, { 16941, 10, -4 }, { 28298, 10, -4 }, { 34588, 10, -4 }, { -16725, 10, -4 }, { 53758, 10, -4 }, { -37477, 10, -4 }, { -18294, 10, -4 }, { -50624, 10, -4 }, { -41007, 10, -4 }, { -7834, 10, -4 }, { -29859, 10, -4 }, { -21218, 10, -4 }, { -36852, 10, -4 } }, z { { -3827, 10, -4 }, { 25625, 10, -4 }, { -1453, 10, -4 }, { 1745, 10, -3 }, { -8276, 10, -4 }, { 10896, 10, -4 }, { -409, 10, -4 }, { -2042, 10, -4 }, { 1964, 10, -4 }, { 6372, 10, -4 }, { -6351, 10, -4 }, { -3054, 10, -4 }, { 16219, 10, -4 }, { -1009, 10, -4 }, { -4277, 10, -4 }, { -3247, 10, -4 }, { -4881, 10, -4 }, { -1568, 10, -4 }, { 8141, 10, -4 }, { -17445, 10, -4 }, { -2992, 10, -4 }, { -15776, 10, -4 }, { -12779, 10, -4 }, { -11067, 10, -4 }, { 12171, 10, -4 }, { 1615, 10, -4 }, { 57, 10, -4 }, { -12859, 10, -4 }, { 4569, 10, -4 }, { 25, 10, -3 }, { -5613, 10, -4 }, { 26723, 10, -4 }, { -6624, 10, -4 }, { 18074, 10, -4 }, { -27477, 10, -4 }, { -1714, 10, -4 }, { -24453, 10, -4 }, { -22621, 10, -4 }, { -19596, 10, -4 }, { 22261, 10, -4 }, { 3186, 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 "003D858000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 866938, 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 { 50778, 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 { "107951 10 16900180067628722933", "11069576 57 18055899134129575191", "11421498 54 17699871784271628105", "11488393 25 18191321565863762074", "11621639 254 17616025033720142462", "12107183 9 18198082321867579561", "12156800 1 15085311967502605985", "12553582 1 18264490577221131611", "12788726 201 17901685768648564106", "12990986 174 18194118512701977590", "13692114 37 17047107278114762629", "138480 1 18410293631419882175", "14251757 5 17833561097632878967", "14844126 61 17758955926553261034", "14863182 85 17975140051934292189", "15463212 79 17250905637158547578", "17134984 74 17116327012180311583", "20028762 73 17982451804284817558", "20587220 17 17620241841221811019", "20645477 70 18047457109747531589", "20775530 9 18343303630740532279", "21133410 32 16083659969811924818", "21133410 38 17333120983825202379", "21133410 62 16463297424900910807", "21344244 181 17692557897216296180", "22849339 104 17548430201921302854", "3117164 225 9294421847789428214", "3383291 50 18194686106501716744", "38695281 34 17761488492927292685", "5265222 85 16681762061824321398", "563151 74 16627954470799793297", "613672 6 18265593438865908927", "6669772 16 17905612460359725428", "6673363 416 18340216181801603750" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 502, 10, 0 }, { 789, 10, -2 }, { 691, 10, -2 }, { 155, 10, -2 }, { 477, 10, -2 }, { 763, 10, -2 }, { -52, 10, -2 }, { -1298, 10, -2 }, { 64, 10, -2 }, { -81, 10, -2 }, { 161, 10, -2 }, { -74, 10, -2 }, { -82, 10, -2 }, { 9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1112924, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2667, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 19, 47, 40, 25, 43, 45, 36, 24, 31, 28, 7, 46, 16, 37, 34, 6, 12, 35, 44, 26, 38, 9, 41, 29, 42, 3, 18, 21, 5, 8, 33, 39, 17, 10, 11, 15, 14, 23, 4, 20, 13, 30, 1, 32, 27, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.19", "10 0.12", "11 0.18", "12 0.51", "13 0.63", "14 -0.15", "15 -0.15", "16 0.19", "17 -0.15", "18 0.17", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "27 0.4", "3 -0.87", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "5 -0.63", "6 -0.62", "7 0.09", "8 0.1", "9 0.36" } }, { 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 { 4, 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 { "10", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "6 10 11 19 20 21 22 rings", "6 4 5 9 10 11 13 rings", "6 6 18 23 24 25 26 rings", "6 7 8 14 15 16 17 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }