PC-Compounds ::= { { id { id cid 5281128 }, 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 }, element { o, o, o, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 4, 5, 21, 53, 21, 5, 6, 22, 7, 23, 8, 24, 25, 10, 26, 27, 9, 28, 29, 11, 30, 31, 12, 32, 18, 33, 34, 13, 35, 14, 36, 37, 15, 38, 39, 16, 40, 41, 17, 42, 43, 19, 44, 45, 46, 47, 48, 20, 49, 50, 21, 51, 52 }, order { single, single, single, single, double, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 6, bottom 5, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 23, parity clockwise, type tetrahedral }, planar { left 10, ltop 7, lbottom 32, right 12, rtop 13, rbottom 35, 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 }, conformers { { x { { 17682, 10, -4 }, { -84966, 10, -4 }, { -80177, 10, -4 }, { 30906, 10, -4 }, { 27503, 10, -4 }, { 38032, 10, -4 }, { 31202, 10, -4 }, { 53239, 10, -4 }, { 60542, 10, -4 }, { 24961, 10, -4 }, { 75635, 10, -4 }, { 1324, 10, -3 }, { 4265, 10, -4 }, { -9428, 10, -4 }, { -18328, 10, -4 }, { -31956, 10, -4 }, { -4075, 10, -3 }, { 82899, 10, -4 }, { -54254, 10, -4 }, { -63372, 10, -4 }, { -76874, 10, -4 }, { 32533, 10, -4 }, { 26969, 10, -4 }, { 35855, 10, -4 }, { 34375, 10, -4 }, { 29782, 10, -4 }, { 4203, 10, -3 }, { 5568, 10, -3 }, { 56852, 10, -4 }, { 58402, 10, -4 }, { 56778, 10, -4 }, { 30626, 10, -4 }, { 77805, 10, -4 }, { 79494, 10, -4 }, { 9949, 10, -4 }, { 8828, 10, -4 }, { 2799, 10, -4 }, { -14589, 10, -4 }, { -7991, 10, -4 }, { -13331, 10, -4 }, { -19715, 10, -4 }, { -37016, 10, -4 }, { -30527, 10, -4 }, { -42363, 10, -4 }, { -35624, 10, -4 }, { 8119, 10, -3 }, { 93676, 10, -4 }, { 79501, 10, -4 }, { -5263, 10, -3 }, { -59247, 10, -4 }, { -64915, 10, -4 }, { -58718, 10, -4 }, { -93794, 10, -4 } }, y { { 1882, 10, -4 }, { 22561, 10, -4 }, { 5295, 10, -4 }, { 6315, 10, -4 }, { -8277, 10, -4 }, { 13166, 10, -4 }, { -16136, 10, -4 }, { 11225, 10, -4 }, { 18697, 10, -4 }, { -29683, 10, -4 }, { 16396, 10, -4 }, { -32359, 10, -4 }, { -21796, 10, -4 }, { -21052, 10, -4 }, { -9806, 10, -4 }, { -9724, 10, -4 }, { 1707, 10, -4 }, { 23541, 10, -4 }, { 1971, 10, -4 }, { 13096, 10, -4 }, { 12982, 10, -4 }, { 10718, 10, -4 }, { -1404, 10, -3 }, { 23896, 10, -4 }, { 10201, 10, -4 }, { -10335, 10, -4 }, { -17891, 10, -4 }, { 561, 10, -4 }, { 14746, 10, -4 }, { 29428, 10, -4 }, { 15308, 10, -4 }, { -38113, 10, -4 }, { 5665, 10, -4 }, { 19976, 10, -4 }, { -4269, 10, -3 }, { -1186, 10, -3 }, { -24124, 10, -4 }, { -30663, 10, -4 }, { -19597, 10, -4 }, { -163, 10, -4 }, { -11078, 10, -4 }, { -19306, 10, -4 }, { -8683, 10, -4 }, { 555, 10, -4 }, { 11284, 10, -4 }, { 34345, 10, -4 }, { 21773, 10, -4 }, { 19932, 10, -4 }, { 3216, 10, -4 }, { -7717, 10, -4 }, { 11913, 10, -4 }, { 22837, 10, -4 }, { 22586, 10, -4 } }, z { { -12947, 10, -4 }, { 3651, 10, -4 }, { -10412, 10, -4 }, { -16254, 10, -4 }, { -1536, 10, -3 }, { -5228, 10, -4 }, { -3139, 10, -4 }, { -6007, 10, -4 }, { 5158, 10, -4 }, { -1159, 10, -4 }, { 4442, 10, -4 }, { 4799, 10, -4 }, { 10602, 10, -4 }, { 3765, 10, -4 }, { 9145, 10, -4 }, { 218, 10, -3 }, { 7291, 10, -4 }, { 15728, 10, -4 }, { 75, 10, -4 }, { 5166, 10, -4 }, { -1496, 10, -4 }, { -25994, 10, -4 }, { -24487, 10, -4 }, { -6008, 10, -4 }, { 4659, 10, -4 }, { 6037, 10, -4 }, { -3586, 10, -4 }, { -5467, 10, -4 }, { -15752, 10, -4 }, { 4423, 10, -4 }, { 14888, 10, -4 }, { -5071, 10, -4 }, { 5019, 10, -4 }, { -5173, 10, -4 }, { 5531, 10, -4 }, { 10338, 10, -4 }, { 21226, 10, -4 }, { 4975, 10, -4 }, { -7021, 10, -4 }, { 7625, 10, -4 }, { 19948, 10, -4 }, { 387, 10, -3 }, { -8646, 10, -4 }, { 18078, 10, -4 }, { 5782, 10, -4 }, { 15272, 10, -4 }, { 15017, 10, -4 }, { 25488, 10, -4 }, { -10707, 10, -4 }, { 1369, 10, -4 }, { 15951, 10, -4 }, { 33, 10, -2 }, { -627, 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 "0050956800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 99934, 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 { 30503, 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 { "12838862 33 18335690663568861469", "13103583 49 16516523469030864978", "13530399 1 18057613071733299873", "14123256 34 9439409016492586067", "14251740 57 9583510989107449223", "14251764 30 8141820365363769680", "14461889 52 17531544148004374667", "15420108 30 18336821009574412066", "195137 95 18335133194030717392", "20554085 129 18272643576405858514", "20715895 44 18334300880928790112", "21095086 4 11242511316907980392", "21298829 104 18409452470971136037", "21304303 282 18056755658036002982", "21403212 168 18410007754903513954", "21585481 151 10665228146801966833", "21591340 7 18334568079360752211", "393628 179 17988356070400645872", "445580 126 18259702289833826561", "5385378 56 18186517688088511962", "57676310 108 10346708111538832578", "8217 86 9367082042965858490" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41456, 10, -2 }, { 2538, 10, -2 }, { 338, 10, -2 }, { 13, 10, -1 }, { 2634, 10, -2 }, { 21, 10, -1 }, { -21, 10, -2 }, { -3111, 10, -2 }, { 407, 10, -2 }, { -273, 10, -2 }, { 94, 10, -2 }, { -151, 10, -2 }, { -19, 10, -2 }, { 165, 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 { 781415, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2569, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 67, 38, 65, 6, 68, 71, 5, 50, 78, 20, 10, 34, 83, 84, 27, 48, 88, 14, 87, 7, 41, 31, 17, 64, 35, 16, 23, 72, 11, 24, 62, 29, 15, 9, 43, 26, 49, 33, 30, 66, 82, 42, 21, 58, 46, 52, 40, 32, 55, 76, 13, 86, 22, 25, 85, 73, 70, 18, 51, 61, 59, 45, 4, 81, 8, 28, 39, 56, 2, 12, 53, 37, 63, 60, 74, 3, 44, 69, 77, 19, 36, 79, 47, 57, 80, 75, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.3", "10 -0.29", "12 -0.29", "13 0.14", "2 -0.65", "20 0.06", "21 0.66", "22 0.1", "23 0.1", "3 -0.57", "32 0.15", "35 0.15", "4 -0.05", "5 -0.05", "53 0.5", "6 0.09", "7 0.23" } }, { 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 { 146, 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 { "6", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 21 anion", "4 6 8 9 11 hydrophobe" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }