PC-Compounds ::= { { id { id cid 70269325 }, 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, 62, 63 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26 }, aid2 { 9, 17, 10, 18, 27, 63, 27, 7, 9, 28, 29, 8, 10, 30, 31, 11, 32, 33, 12, 34, 35, 15, 36, 16, 37, 13, 38, 39, 14, 40, 41, 20, 42, 43, 21, 44, 45, 46, 47, 48, 49, 50, 51, 19, 22, 19, 23, 52, 53, 54, 55, 56, 57, 58, 24, 59, 24, 60, 25, 26, 61, 27, 62 }, order { 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, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 5, bottom 15, below 36, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 6, bottom 16, below 37, parity any, type tetrahedral }, planar { left 25, ltop 24, lbottom 61, right 26, rtop 62, rbottom 27, parity opposite, 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, 60, 61, 62, 63 }, conformers { { x { { -3756, 10, -4 }, { 9108, 10, -4 }, { -64844, 10, -4 }, { -56006, 10, -4 }, { 12726, 10, -4 }, { 24243, 10, -4 }, { 9937, 10, -4 }, { 28453, 10, -4 }, { 9921, 10, -4 }, { 9963, 10, -4 }, { 12528, 10, -4 }, { 42837, 10, -4 }, { 9366, 10, -4 }, { 47186, 10, -4 }, { 1262, 10, -3 }, { 6047, 10, -4 }, { -6233, 10, -4 }, { 249, 10, -4 }, { 278, 10, -3 }, { 11607, 10, -4 }, { 61587, 10, -4 }, { -17779, 10, -4 }, { -11295, 10, -4 }, { -20309, 10, -4 }, { -3236, 10, -3 }, { -43461, 10, -4 }, { -55114, 10, -4 }, { 6326, 10, -4 }, { 23136, 10, -4 }, { 31198, 10, -4 }, { 25123, 10, -4 }, { 16256, 10, -4 }, { -492, 10, -4 }, { 21655, 10, -4 }, { 27734, 10, -4 }, { 17133, 10, -4 }, { 3694, 10, -4 }, { 6358, 10, -4 }, { 23008, 10, -4 }, { 49578, 10, -4 }, { 43679, 10, -4 }, { 15677, 10, -4 }, { -1058, 10, -4 }, { 40636, 10, -4 }, { 46201, 10, -4 }, { 2296, 10, -3 }, { 10763, 10, -4 }, { 5914, 10, -4 }, { 6819, 10, -4 }, { -4244, 10, -4 }, { 12427, 10, -4 }, { 11552, 10, -4 }, { 518, 10, -3 }, { 9302, 10, -4 }, { 22021, 10, -4 }, { 68429, 10, -4 }, { 64483, 10, -4 }, { 62862, 10, -4 }, { -24442, 10, -4 }, { -14012, 10, -4 }, { -32153, 10, -4 }, { -44416, 10, -4 }, { -72849, 10, -4 } }, y { { 17699, 10, -4 }, { -27353, 10, -4 }, { 3911, 10, -4 }, { -14036, 10, -4 }, { 34381, 10, -4 }, { -36464, 10, -4 }, { 33142, 10, -4 }, { -22574, 10, -4 }, { 21316, 10, -4 }, { -36539, 10, -4 }, { 46373, 10, -4 }, { -22661, 10, -4 }, { 45267, 10, -4 }, { -873, 10, -3 }, { 22818, 10, -4 }, { -50394, 10, -4 }, { 5767, 10, -4 }, { -17007, 10, -4 }, { -4782, 10, -4 }, { 58489, 10, -4 }, { -8705, 10, -4 }, { 4091, 10, -4 }, { -18684, 10, -4 }, { -8135, 10, -4 }, { -988, 10, -3 }, { -2218, 10, -4 }, { -5093, 10, -4 }, { 42321, 10, -4 }, { 37441, 10, -4 }, { -39584, 10, -4 }, { -43722, 10, -4 }, { 25274, 10, -4 }, { 30224, 10, -4 }, { -19254, 10, -4 }, { -15297, 10, -4 }, { 14188, 10, -4 }, { -34058, 10, -4 }, { 54265, 10, -4 }, { 49314, 10, -4 }, { -26202, 10, -4 }, { -29701, 10, -4 }, { 37562, 10, -4 }, { 42169, 10, -4 }, { -5232, 10, -4 }, { -1624, 10, -4 }, { 25855, 10, -4 }, { 13363, 10, -4 }, { 30243, 10, -4 }, { -57854, 10, -4 }, { -5036, 10, -3 }, { -53512, 10, -4 }, { -4253, 10, -4 }, { 66329, 10, -4 }, { 57466, 10, -4 }, { 61735, 10, -4 }, { -11832, 10, -4 }, { 135, 10, -3 }, { -15486, 10, -4 }, { 12611, 10, -4 }, { -28249, 10, -4 }, { -18168, 10, -4 }, { 6029, 10, -4 }, { 2439, 10, -4 } }, z { { 21965, 10, -4 }, { 12497, 10, -4 }, { -10951, 10, -4 }, { -21915, 10, -4 }, { 16343, 10, -4 }, { -3892, 10, -4 }, { 1323, 10, -4 }, { -8819, 10, -4 }, { 23827, 10, -4 }, { 1639, 10, -4 }, { -5911, 10, -4 }, { -14034, 10, -4 }, { -20825, 10, -4 }, { -18577, 10, -4 }, { 38738, 10, -4 }, { 6602, 10, -4 }, { 15903, 10, -4 }, { 11108, 10, -4 }, { 1733, 10, -3 }, { -27989, 10, -4 }, { -23454, 10, -4 }, { 8258, 10, -4 }, { 3461, 10, -4 }, { 2036, 10, -4 }, { -5919, 10, -4 }, { -5071, 10, -4 }, { -13673, 10, -4 }, { 20403, 10, -4 }, { 17941, 10, -4 }, { 4007, 10, -4 }, { -12068, 10, -4 }, { -297, 10, -3 }, { -351, 10, -4 }, { -16757, 10, -4 }, { -657, 10, -4 }, { 19708, 10, -4 }, { -6982, 10, -4 }, { -1441, 10, -4 }, { -4569, 10, -4 }, { -6139, 10, -4 }, { -22401, 10, -4 }, { -25404, 10, -4 }, { -22209, 10, -4 }, { -26641, 10, -4 }, { -10287, 10, -4 }, { 40637, 10, -4 }, { 43942, 10, -4 }, { 43203, 10, -4 }, { -1367, 10, -4 }, { 10347, 10, -4 }, { 14946, 10, -4 }, { 23703, 10, -4 }, { -2386, 10, -3 }, { -3864, 10, -3 }, { -27063, 10, -4 }, { -15501, 10, -4 }, { -26666, 10, -4 }, { -31952, 10, -4 }, { 7229, 10, -4 }, { -913, 10, -4 }, { -12966, 10, -4 }, { 1899, 10, -4 }, { -16427, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0430398D00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 622313, 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 { 50803, 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 { "11045515 52 18051967031282080971", "11049842 53 18124028198327033313", "12788726 201 17698449819210343587", "14739800 52 14563079287822030343", "15775530 1 18189892205507741075", "1813 80 17560224826778236315", "20642791 239 18336275603628172875", "21641784 216 18194409883198539759", "22907989 373 17483113739400712154", "3388396 114 18264226724912241582", "4409770 3 16828102683061976803", "5081480 168 18198883873980858957", "54076057 255 17969779675736557693", "59444896 2 17482599305672615745" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53217, 10, -2 }, { 929, 10, -2 }, { 798, 10, -2 }, { 319, 10, -2 }, { 749, 10, -2 }, { 838, 10, -2 }, { -149, 10, -2 }, { -677, 10, -2 }, { 1178, 10, -2 }, { -706, 10, -2 }, { 31, 10, -1 }, { -122, 10, -2 }, { 384, 10, -2 }, { 1, 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 { 1051921, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3188, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 127, 133, 140, 11, 144, 8, 1, 79, 36, 90, 19, 95, 93, 46, 73, 50, 58, 102, 114, 82, 135, 28, 16, 101, 131, 143, 34, 67, 18, 99, 15, 38, 62, 111, 113, 29, 88, 145, 59, 78, 76, 104, 33, 39, 134, 41, 96, 121, 105, 100, 64, 14, 40, 17, 137, 21, 71, 128, 70, 81, 24, 48, 83, 103, 85, 56, 20, 124, 45, 92, 142, 37, 109, 94, 86, 122, 74, 9, 42, 138, 77, 84, 35, 110, 120, 123, 141, 26, 54, 69, 53, 61, 116, 91, 25, 44, 115, 43, 66, 148, 139, 4, 65, 89, 112, 125, 47, 87, 30, 51, 80, 136, 5, 126, 49, 98, 57, 118, 10, 97, 55, 6, 132, 119, 31, 75, 72, 27, 147, 13, 129, 68, 106, 60, 7, 117, 63, 130, 107, 22, 12, 23, 146, 52, 108, 32, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.36", "10 0.28", "17 0.08", "18 0.08", "19 -0.15", "2 -0.36", "22 -0.15", "23 -0.15", "24 0.03", "25 -0.18", "26 -0.14", "27 0.71", "3 -0.65", "4 -0.57", "52 0.15", "59 0.15", "60 0.15", "61 0.15", "62 0.15", "63 0.5", "9 0.28" } }, { 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 { 14, 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 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 27 anion", "4 5 7 11 13 hydrophobe", "4 6 8 12 14 hydrophobe", "6 17 18 19 22 23 24 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }