PC-Compounds ::= { { id { id cid 11954043 }, 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 }, element { o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 8, 45, 10, 46, 11, 47, 25, 59, 25, 7, 8, 26, 27, 9, 28, 29, 13, 30, 12, 31, 32, 11, 14, 33, 15, 34, 16, 35, 36, 14, 37, 38, 17, 39, 40, 41, 42, 43, 18, 44, 19, 48, 22, 49, 50, 21, 23, 51, 52, 24, 53, 54, 23, 55, 56, 25, 57, 58 }, order { 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, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 11, bottom 14, below 33, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 15, below 34, parity any, type tetrahedral }, planar { left 13, ltop 8, lbottom 37, right 14, rtop 38, rbottom 10, parity opposite, type planar }, planar { left 17, ltop 15, lbottom 44, right 18, rtop 19, rbottom 48, parity same, type planar }, planar { left 22, ltop 19, lbottom 55, right 23, rtop 20, rbottom 56, 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, 57, 58, 59 }, conformers { { x { { -35602, 10, -4 }, { 16145, 10, -4 }, { 17836, 10, -4 }, { -12327, 10, -4 }, { -1591, 10, -3 }, { -36164, 10, -4 }, { -30039, 10, -4 }, { -28682, 10, -4 }, { -37856, 10, -4 }, { 10375, 10, -4 }, { 1871, 10, -3 }, { -31966, 10, -4 }, { -14454, 10, -4 }, { -3916, 10, -4 }, { 33588, 10, -4 }, { -39581, 10, -4 }, { 40683, 10, -4 }, { 42822, 10, -4 }, { 38641, 10, -4 }, { 10643, 10, -4 }, { 12884, 10, -4 }, { 29151, 10, -4 }, { 16671, 10, -4 }, { 6633, 10, -4 }, { -8284, 10, -4 }, { -36721, 10, -4 }, { -4658, 10, -3 }, { -19713, 10, -4 }, { -29632, 10, -4 }, { -29035, 10, -4 }, { -4826, 10, -3 }, { -38086, 10, -4 }, { 11035, 10, -4 }, { 14396, 10, -4 }, { -21454, 10, -4 }, { -32221, 10, -4 }, { -1282, 10, -3 }, { -5684, 10, -4 }, { 34615, 10, -4 }, { 38692, 10, -4 }, { -3919, 10, -3 }, { -35214, 10, -4 }, { -50086, 10, -4 }, { 44381, 10, -4 }, { -30853, 10, -4 }, { 1121, 10, -3 }, { 21112, 10, -4 }, { 48241, 10, -4 }, { 47668, 10, -4 }, { 34961, 10, -4 }, { -117, 10, -4 }, { 1412, 10, -3 }, { 23646, 10, -4 }, { 8799, 10, -4 }, { 32709, 10, -4 }, { 10532, 10, -4 }, { 11321, 10, -4 }, { 8722, 10, -4 }, { -22059, 10, -4 } }, y { { -2835, 10, -3 }, { -34731, 10, -4 }, { -28422, 10, -4 }, { 5378, 10, -4 }, { 2487, 10, -3 }, { -9946, 10, -4 }, { -3064, 10, -4 }, { -22532, 10, -4 }, { 9354, 10, -4 }, { -22674, 10, -4 }, { -18203, 10, -4 }, { 16108, 10, -4 }, { -1974, 10, -3 }, { -25606, 10, -4 }, { -16257, 10, -4 }, { 28767, 10, -4 }, { -8386, 10, -4 }, { 4863, 10, -4 }, { 15129, 10, -4 }, { 19502, 10, -4 }, { 26179, 10, -4 }, { 25165, 10, -4 }, { 27097, 10, -4 }, { 1867, 10, -3 }, { 1683, 10, -3 }, { -2782, 10, -4 }, { -12661, 10, -4 }, { -83, 10, -4 }, { -10229, 10, -4 }, { -29886, 10, -4 }, { 6531, 10, -4 }, { 16542, 10, -4 }, { -15087, 10, -4 }, { -9062, 10, -4 }, { 18639, 10, -4 }, { 9165, 10, -4 }, { -12473, 10, -4 }, { -32957, 10, -4 }, { -11187, 10, -4 }, { -25915, 10, -4 }, { 36042, 10, -4 }, { 33413, 10, -4 }, { 2655, 10, -3 }, { -14244, 10, -4 }, { -36451, 10, -4 }, { -37188, 10, -4 }, { -36704, 10, -4 }, { 8723, 10, -4 }, { 2057, 10, -3 }, { 1049, 10, -3 }, { 18742, 10, -4 }, { 9137, 10, -4 }, { 27193, 10, -4 }, { 36365, 10, -4 }, { 31281, 10, -4 }, { 34738, 10, -4 }, { 8775, 10, -4 }, { 23977, 10, -4 }, { 4232, 10, -4 } }, z { { 13924, 10, -4 }, { 9693, 10, -4 }, { -17569, 10, -4 }, { 35364, 10, -4 }, { 24184, 10, -4 }, { -1744, 10, -4 }, { -14024, 10, -4 }, { 2898, 10, -4 }, { -18461, 10, -4 }, { 4583, 10, -4 }, { -7564, 10, -4 }, { -30852, 10, -4 }, { 6846, 10, -4 }, { 98, 10, -3 }, { -4226, 10, -4 }, { -34453, 10, -4 }, { -14912, 10, -4 }, { -15266, 10, -4 }, { -5141, 10, -4 }, { 4955, 10, -4 }, { 18584, 10, -4 }, { -11012, 10, -4 }, { -6492, 10, -4 }, { 30348, 10, -4 }, { 2936, 10, -3 }, { 6566, 10, -4 }, { -3905, 10, -4 }, { -11862, 10, -4 }, { -2232, 10, -3 }, { -5236, 10, -4 }, { -20494, 10, -4 }, { -10174, 10, -4 }, { 12466, 10, -4 }, { -1181, 10, -3 }, { -29044, 10, -4 }, { -39329, 10, -4 }, { 14748, 10, -4 }, { -6839, 10, -4 }, { 5426, 10, -4 }, { -3219, 10, -4 }, { -26284, 10, -4 }, { -43348, 10, -4 }, { -36586, 10, -4 }, { -23312, 10, -4 }, { 16462, 10, -4 }, { 17708, 10, -4 }, { -13662, 10, -4 }, { -23895, 10, -4 }, { -2064, 10, -4 }, { 4018, 10, -4 }, { 2943, 10, -4 }, { 5245, 10, -4 }, { 20455, 10, -4 }, { 18279, 10, -4 }, { -19267, 10, -4 }, { -11188, 10, -4 }, { 31005, 10, -4 }, { 39701, 10, -4 }, { 34896, 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 "00B6677B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 181826, 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 { 60962, 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 { "12156800 1 15953242183723841169", "12539773 59 17630050343238860821", "13422730 73 17413554549472018461", "13615921 28 17917443045922072725", "13773456 73 15578330868700534829", "14251757 17 18334009497314997292", "15322687 12 17971455318086999213", "20398071 114 18113889434350792021", "20600515 1 17687994575694024130", "238 59 17483918878618155631", "27425 322 16008755666854086533", "3380486 77 17613421260397454651", "3524813 1 18122352546943071470", "469060 322 17317085525339086163", "508706 21 18187354476213032975", "6438718 38 16771583648681362426" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 781, 10, -2 }, { 476, 10, -2 }, { 37, 10, -1 }, { 152, 10, -2 }, { 111, 10, -2 }, { 23, 10, -1 }, { -149, 10, -2 }, { -698, 10, -2 }, { 49, 10, -2 }, { -23, 10, -2 }, { 254, 10, -2 }, { -358, 10, -2 }, { 322, 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 { 92081, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2969, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 38, 80, 145, 118, 111, 123, 106, 23, 102, 3, 50, 42, 30, 34, 136, 43, 56, 128, 71, 66, 101, 134, 103, 141, 60, 54, 75, 82, 116, 135, 5, 12, 104, 99, 144, 97, 55, 119, 11, 63, 140, 7, 137, 19, 112, 67, 28, 124, 64, 10, 142, 81, 110, 113, 26, 87, 143, 96, 18, 73, 36, 127, 121, 2, 109, 15, 53, 44, 108, 115, 83, 9, 105, 133, 131, 65, 68, 59, 93, 8, 16, 88, 14, 130, 76, 74, 114, 129, 92, 48, 107, 126, 33, 61, 6, 35, 95, 47, 24, 21, 139, 51, 94, 138, 57, 13, 31, 78, 20, 72, 91, 32, 25, 122, 17, 89, 29, 117, 79, 40, 4, 120, 45, 70, 125, 22, 84, 49, 77, 100, 146, 98, 86, 37, 132, 27, 58, 52, 90, 39, 41, 46, 62, 69, 85 } } } } }, 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 -0.68", "10 0.42", "11 0.28", "13 -0.29", "14 -0.29", "15 0.14", "17 -0.29", "18 -0.29", "19 0.28", "2 -0.68", "20 0.14", "22 -0.29", "23 -0.29", "24 0.06", "25 0.66", "3 -0.68", "37 0.15", "38 0.15", "4 -0.65", "44 0.15", "45 0.4", "46 0.4", "47 0.4", "48 0.15", "5 -0.57", "55 0.15", "56 0.15", "59 0.5", "8 0.42" } }, { 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 { 15, 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 1 donor", "1 16 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "4 20 21 23 24 hydrophobe", "4 6 7 9 12 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }