PC-Compounds ::= { { id { id cid 56639534 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 19, 22, 14, 23, 7, 11, 13, 12, 14, 42, 17, 23, 46, 8, 12, 28, 9, 29, 30, 10, 31, 32, 11, 35, 36, 33, 34, 37, 38, 39, 40, 41, 15, 16, 18, 17, 43, 19, 20, 44, 20, 45, 22, 23, 24, 25, 26, 47, 27, 48, 27, 49, 50 }, order { single, single, double, 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, double, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 12, below 28, parity any, type tetrahedral } }, 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 }, conformers { { x { { 35128, 10, -4 }, { -20729, 10, -4 }, { 50457, 10, -4 }, { -63647, 10, -4 }, { -26233, 10, -4 }, { 29201, 10, -4 }, { -50007, 10, -4 }, { -49676, 10, -4 }, { -59954, 10, -4 }, { -73751, 10, -4 }, { -73503, 10, -4 }, { -395, 10, -2 }, { -64493, 10, -4 }, { -17592, 10, -4 }, { -4647, 10, -4 }, { 628, 10, -3 }, { 18932, 10, -4 }, { -3138, 10, -4 }, { 20329, 10, -4 }, { 9242, 10, -4 }, { 49063, 10, -4 }, { 46476, 10, -4 }, { 42946, 10, -4 }, { 58361, 10, -4 }, { 53191, 10, -4 }, { 64925, 10, -4 }, { 62339, 10, -4 }, { -4718, 10, -3 }, { -398, 10, -2 }, { -51585, 10, -4 }, { -60088, 10, -4 }, { -57151, 10, -4 }, { -71404, 10, -4 }, { -83549, 10, -4 }, { -80908, 10, -4 }, { -77221, 10, -4 }, { -416, 10, -2 }, { -39176, 10, -4 }, { -5897, 10, -3 }, { -74865, 10, -4 }, { -6077, 10, -3 }, { -23087, 10, -4 }, { 5076, 10, -4 }, { -1142, 10, -3 }, { 10051, 10, -4 }, { 25932, 10, -4 }, { 6055, 10, -3 }, { 51377, 10, -4 }, { 72062, 10, -4 }, { 67454, 10, -4 } }, y { { -15347, 10, -4 }, { 20085, 10, -4 }, { 23548, 10, -4 }, { 5221, 10, -4 }, { 532, 10, -4 }, { 15655, 10, -4 }, { 759, 10, -4 }, { -14559, 10, -4 }, { -19345, 10, -4 }, { -14067, 10, -4 }, { 109, 10, -3 }, { 4593, 10, -4 }, { 19732, 10, -4 }, { 8643, 10, -4 }, { 3023, 10, -4 }, { 11414, 10, -4 }, { 6177, 10, -4 }, { -10728, 10, -4 }, { -7674, 10, -4 }, { -16041, 10, -4 }, { 3557, 10, -4 }, { -9955, 10, -4 }, { 14628, 10, -4 }, { 7225, 10, -4 }, { -19679, 10, -4 }, { -2514, 10, -4 }, { -15972, 10, -4 }, { 5343, 10, -4 }, { -17909, 10, -4 }, { -19483, 10, -4 }, { -30294, 10, -4 }, { -15825, 10, -4 }, { 593, 10, -3 }, { 4238, 10, -4 }, { -16737, 10, -4 }, { -18845, 10, -4 }, { -207, 10, -4 }, { 15401, 10, -4 }, { 22939, 10, -4 }, { 22808, 10, -4 }, { 25251, 10, -4 }, { -8523, 10, -4 }, { 2219, 10, -3 }, { -17644, 10, -4 }, { -26809, 10, -4 }, { 25047, 10, -4 }, { 17692, 10, -4 }, { -30275, 10, -4 }, { 408, 10, -4 }, { -23593, 10, -4 } }, z { { -14713, 10, -4 }, { -166, 10, -3 }, { -11521, 10, -4 }, { 6716, 10, -4 }, { 9525, 10, -4 }, { -8766, 10, -4 }, { 3054, 10, -4 }, { 1302, 10, -4 }, { -8869, 10, -4 }, { -5259, 10, -4 }, { -3432, 10, -4 }, { 13572, 10, -4 }, { 8607, 10, -4 }, { 2075, 10, -4 }, { -143, 10, -3 }, { -3582, 10, -4 }, { -6743, 10, -4 }, { -2674, 10, -4 }, { -8409, 10, -4 }, { -6266, 10, -4 }, { 159, 10, -4 }, { -2234, 10, -4 }, { -7521, 10, -4 }, { 10024, 10, -4 }, { 5327, 10, -4 }, { 17534, 10, -4 }, { 15184, 10, -4 }, { -6536, 10, -4 }, { -2073, 10, -4 }, { 10931, 10, -4 }, { -922, 10, -3 }, { -18872, 10, -4 }, { -13064, 10, -4 }, { -345, 10, -4 }, { -13117, 10, -4 }, { 399, 10, -3 }, { 23199, 10, -4 }, { 1522, 10, -3 }, { 17488, 10, -4 }, { 10396, 10, -4 }, { -97, 10, -4 }, { 12846, 10, -4 }, { -2543, 10, -4 }, { -1444, 10, -4 }, { -7624, 10, -4 }, { -10939, 10, -4 }, { 12013, 10, -4 }, { 3646, 10, -4 }, { 25178, 10, -4 }, { 2099, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0360402E00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 810382, 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 { 45686, 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 { "10 15 16917343757902975114", "10554248 39 17458068196039069015", "11505856 67 15152269417121354548", "11719270 70 18272652337643828487", "11724838 91 18342735239421710438", "11796584 16 15647061490322837664", "12166972 35 17676209069554339444", "12236239 1 18343023294151077671", "12516196 113 17632580444443745681", "12596602 18 16773803558489942955", "12730499 353 13901915509720259708", "13533116 47 17821446846718086786", "13782708 43 17530961363047830895", "13914758 101 17676200243881419845", "14251752 14 13551187784348999027", "14251764 18 18408322207519516608", "14347424 109 18040995155394229944", "14461889 52 17632574959195995774", "14856354 85 8214136366330711745", "15119646 104 18335138687251177899", "15183329 4 18187367631898384903", "15188451 53 17821721707439828394", "15419008 42 17982165626567169709", "15475509 35 16443334353137389248", "15475509 8 8214145191729187218", "1577012 14 18410019853061690509", "17857418 61 18409731763655781563", "19377110 9 17704066300492369326", "20028762 73 18341895169146149806", "20511986 3 18272646810558611527", "20567600 234 17846491548250342426", "21130935 74 18130791114092764299", "21304304 249 18259984847633341522", "21344244 78 18337660959269688128", "21521721 280 12751521798992704477", "22061861 79 17022620883750218891", "22079108 93 17060334128488259590", "22149856 69 17560538239279245483", "23081809 10 18335147509388466381", "23522609 53 18193023524070832069", "23559900 14 17023192672793990097", "29717793 49 14562533972803488694", "3004659 81 18409459085077853710", "34797466 226 14979961388808361600", "397830 11 15266486478365651119", "4073 2 17968667149576925643", "4325135 7 18131072644771551311", "4340502 62 17346880040036399078", "4516262 110 17823986834996807812", "474113 269 17677312927889556786", "5085150 59 18131067152205381095", "5104073 3 18337404810923220729", "59682541 35 18059567018930533114", "59755656 215 15502366812105432523", "6441014 3 17048533903380777038", "70251023 43 12678365746490891012", "8988823 20 17822010926284706612" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53282, 10, -2 }, { 2182, 10, -2 }, { 218, 10, -2 }, { 13, 10, -1 }, { 2113, 10, -2 }, { 6, 10, -2 }, { -23, 10, -2 }, { -283, 10, -2 }, { -518, 10, -2 }, { -7, 10, -2 }, { 4, 10, -1 }, { -169, 10, -2 }, { -4, 10, -2 }, { -197, 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 { 1136456, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2957, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 29, 58, 80, 30, 94, 139, 74, 149, 116, 41, 141, 146, 112, 111, 72, 102, 31, 115, 145, 77, 73, 131, 82, 15, 51, 55, 109, 121, 40, 13, 65, 118, 96, 39, 21, 23, 130, 34, 5, 47, 61, 138, 92, 20, 132, 119, 48, 22, 46, 123, 18, 91, 93, 148, 78, 50, 42, 38, 133, 19, 24, 75, 44, 28, 63, 16, 127, 104, 83, 76, 33, 117, 43, 56, 90, 120, 2, 12, 88, 106, 129, 108, 101, 53, 126, 10, 86, 68, 125, 66, 35, 45, 25, 36, 26, 140, 95, 62, 70, 27, 69, 67, 113, 32, 8, 84, 59, 71, 64, 100, 114, 54, 147, 99, 1, 49, 6, 14, 142, 143, 17, 97, 87, 79, 11, 144, 107, 128, 9, 110, 85, 89, 98, 7, 60, 135, 105, 57, 124, 136, 134, 37, 4, 122, 52, 81, 137, 103 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.2", "11 0.27", "12 0.3", "13 0.27", "14 0.54", "15 0.09", "16 -0.15", "17 0.12", "18 -0.15", "19 0.1", "2 -0.57", "20 -0.15", "21 0.09", "22 0.1", "23 0.54", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "4 -0.81", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "6 -0.55", "7 0.27" } }, { 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 { 56, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 15 16 17 18 19 20 rings", "6 21 22 24 25 26 27 rings", "6 4 7 8 9 10 11 rings", "7 1 6 17 19 21 22 23 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }