PC-Compounds ::= { { id { id cid 5460414 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 5, 6, 11, 45, 24, 56, 24, 6, 7, 25, 8, 26, 9, 27, 28, 10, 29, 12, 30, 11, 31, 15, 32, 13, 33, 14, 34, 35, 16, 36, 37, 18, 38, 39, 17, 40, 41, 21, 42, 43, 19, 44, 20, 46, 22, 47, 48, 49, 50, 51, 23, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, 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, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 15, below 32, parity any, type tetrahedral }, planar { left 8, ltop 6, lbottom 29, right 10, rtop 31, rbottom 11, parity opposite, type planar }, planar { left 9, ltop 7, lbottom 30, right 12, rtop 13, rbottom 33, parity same, type planar }, planar { left 18, ltop 15, lbottom 44, right 19, rtop 20, rbottom 46, 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, 54, 55, 56 }, conformers { { x { { -31652, 10, -4 }, { 25012, 10, -4 }, { 29704, 10, -4 }, { 9088, 10, -4 }, { -2419, 10, -3 }, { -19227, 10, -4 }, { -18747, 10, -4 }, { -7181, 10, -4 }, { -28745, 10, -4 }, { 5644, 10, -4 }, { 17643, 10, -4 }, { -35792, 10, -4 }, { -34635, 10, -4 }, { -24547, 10, -4 }, { 26726, 10, -4 }, { -23172, 10, -4 }, { -13234, 10, -4 }, { 3592, 10, -3 }, { 32783, 10, -4 }, { 19678, 10, -4 }, { -12137, 10, -4 }, { 21261, 10, -4 }, { 28531, 10, -4 }, { 21269, 10, -4 }, { -27966, 10, -4 }, { -19963, 10, -4 }, { -10758, 10, -4 }, { -13772, 10, -4 }, { -9123, 10, -4 }, { -30217, 10, -4 }, { 7667, 10, -4 }, { 14471, 10, -4 }, { -42666, 10, -4 }, { -32082, 10, -4 }, { -44552, 10, -4 }, { -14708, 10, -4 }, { -27608, 10, -4 }, { 33024, 10, -4 }, { 20862, 10, -4 }, { -1985, 10, -3 }, { -32979, 10, -4 }, { -16419, 10, -4 }, { -3364, 10, -4 }, { 45574, 10, -4 }, { 27724, 10, -4 }, { 40013, 10, -4 }, { 1509, 10, -3 }, { 12427, 10, -4 }, { -21809, 10, -4 }, { -8675, 10, -4 }, { -4993, 10, -4 }, { 26744, 10, -4 }, { 11304, 10, -4 }, { 29433, 10, -4 }, { 38675, 10, -4 }, { 24867, 10, -4 } }, y { { -23776, 10, -4 }, { -30774, 10, -4 }, { -9, 10, -4 }, { 7442, 10, -4 }, { -25831, 10, -4 }, { -30824, 10, -4 }, { -13444, 10, -4 }, { -24605, 10, -4 }, { -5244, 10, -4 }, { -27566, 10, -4 }, { -20913, 10, -4 }, { 4918, 10, -4 }, { 9453, 10, -4 }, { 20834, 10, -4 }, { -15013, 10, -4 }, { 25327, 10, -4 }, { 36871, 10, -4 }, { -453, 10, -3 }, { 8482, 10, -4 }, { 14197, 10, -4 }, { 41653, 10, -4 }, { 24778, 10, -4 }, { 19914, 10, -4 }, { 8657, 10, -4 }, { -3298, 10, -3 }, { -41483, 10, -4 }, { -1628, 10, -3 }, { -7034, 10, -4 }, { -1672, 10, -3 }, { -7837, 10, -4 }, { -35488, 10, -4 }, { -13242, 10, -4 }, { 10353, 10, -4 }, { 1222, 10, -4 }, { 12848, 10, -4 }, { 1768, 10, -3 }, { 29394, 10, -4 }, { -2285, 10, -3 }, { -11, 10, -1 }, { 16871, 10, -4 }, { 28441, 10, -4 }, { 45253, 10, -4 }, { 33755, 10, -4 }, { -7845, 10, -4 }, { -37751, 10, -4 }, { 15338, 10, -4 }, { 19022, 10, -4 }, { 6662, 10, -4 }, { 45192, 10, -4 }, { 33593, 10, -4 }, { 49914, 10, -4 }, { 33375, 10, -4 }, { 28485, 10, -4 }, { 28137, 10, -4 }, { 16652, 10, -4 }, { -7291, 10, -4 } }, z { { 4662, 10, -4 }, { 2239, 10, -3 }, { -30372, 10, -4 }, { -24369, 10, -4 }, { -7403, 10, -4 }, { 5856, 10, -4 }, { -13438, 10, -4 }, { 1162, 10, -3 }, { -21218, 10, -4 }, { 8984, 10, -4 }, { 15146, 10, -4 }, { -16029, 10, -4 }, { -1764, 10, -4 }, { 77, 10, -4 }, { 4286, 10, -4 }, { 14657, 10, -4 }, { 15978, 10, -4 }, { 9917, 10, -4 }, { 10774, 10, -4 }, { 6207, 10, -4 }, { 30369, 10, -4 }, { -4782, 10, -4 }, { -1731, 10, -3 }, { -24237, 10, -4 }, { -14589, 10, -4 }, { 7737, 10, -4 }, { -20416, 10, -4 }, { -6081, 10, -4 }, { 18867, 10, -4 }, { -31669, 10, -4 }, { 1795, 10, -4 }, { 22304, 10, -4 }, { -22455, 10, -4 }, { 4958, 10, -4 }, { 149, 10, -3 }, { -3621, 10, -4 }, { -6076, 10, -4 }, { -135, 10, -4 }, { -4031, 10, -4 }, { 20801, 10, -4 }, { 18451, 10, -4 }, { 9671, 10, -4 }, { 12441, 10, -4 }, { 13645, 10, -4 }, { 16179, 10, -4 }, { 15113, 10, -4 }, { 14929, 10, -4 }, { 3043, 10, -4 }, { 34081, 10, -4 }, { 36919, 10, -4 }, { 31083, 10, -4 }, { -721, 10, -4 }, { -7516, 10, -4 }, { -24495, 10, -4 }, { -14778, 10, -4 }, { -34821, 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 "005351BE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 161391, 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 { 4573, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10708813 3 18192697956473589421", "12539773 59 18198032873149679311", "12788726 201 18131074822747933097", "13615921 28 18127101212993333549", "14251757 17 16054353389052286757", "22749437 52 17896863546930479214", "35225 105 18118716350637228097", "445580 8 17402069802411301405", "469060 322 15579248178466263485", "539174 4 18189608346010874799", "550186 7 16698890460045874026" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 651, 10, -2 }, { 526, 10, -2 }, { 298, 10, -2 }, { 27, 10, -2 }, { 209, 10, -2 }, { -117, 10, -2 }, { -7, 10, -2 }, { -149, 10, -2 }, { -245, 10, -2 }, { 473, 10, -2 }, { 123, 10, -2 }, { 127, 10, -2 }, { -273, 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 { 904715, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2854, 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, 131, 167, 36, 124, 174, 136, 155, 84, 153, 44, 17, 170, 24, 162, 42, 157, 48, 99, 31, 148, 30, 166, 12, 25, 161, 8, 171, 50, 55, 4, 145, 109, 80, 62, 159, 146, 53, 133, 51, 59, 3, 105, 126, 111, 119, 90, 160, 123, 127, 14, 151, 7, 130, 114, 134, 16, 141, 20, 120, 82, 75, 66, 32, 175, 47, 95, 117, 67, 91, 69, 89, 5, 149, 106, 150, 102, 86, 154, 73, 139, 60, 129, 39, 10, 68, 98, 88, 11, 97, 52, 40, 54, 112, 71, 116, 63, 158, 45, 113, 85, 2, 163, 103, 140, 70, 94, 122, 107, 43, 152, 37, 77, 142, 65, 74, 121, 46, 143, 108, 87, 125, 173, 168, 49, 164, 81, 64, 137, 144, 38, 58, 76, 23, 79, 135, 22, 132, 72, 29, 156, 19, 57, 165, 33, 172, 18, 115, 104, 169, 41, 83, 13, 110, 100, 35, 93, 118, 15, 9, 21, 61, 128, 34, 27, 101, 78, 92, 96, 28, 56, 147, 26, 138, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.3", "10 -0.29", "11 0.42", "12 -0.29", "13 0.14", "15 0.14", "18 -0.29", "19 -0.29", "2 -0.68", "20 0.14", "23 0.06", "24 0.66", "25 0.1", "26 0.1", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "33 0.15", "4 -0.57", "44 0.15", "45 0.4", "46 0.15", "5 -0.05", "56 0.5", "6 0.09", "7 0.23", "8 -0.19", "9 -0.29" } }, { 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 { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 19 20 22 23 hydrophobe", "5 12 13 14 16 17 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }