PC-Compounds ::= { { id { id cid 69897714 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 15, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 7, 9, 8, 10, 11, 19, 16, 17, 32, 14, 18, 16, 18, 8, 11, 25, 26, 27, 10, 13, 15, 28, 29, 13, 14, 16, 30, 15, 31, 20, 21, 33, 34, 35, 36, 22, 37, 23, 38, 24, 39, 24, 40, 41 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 11, below 25, 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 }, conformers { { x { { 28125, 10, -4 }, { 3798, 10, -3 }, { 45241, 10, -4 }, { -21895, 10, -4 }, { -6526, 10, -4 }, { -25228, 10, -4 }, { 41251, 10, -4 }, { 46244, 10, -4 }, { 19906, 10, -4 }, { 24646, 10, -4 }, { 50322, 10, -4 }, { -269, 10, -3 }, { 6242, 10, -4 }, { 1948, 10, -4 }, { 15684, 10, -4 }, { -16469, 10, -4 }, { -34187, 10, -4 }, { -19652, 10, -4 }, { 53283, 10, -4 }, { -39721, 10, -4 }, { -40868, 10, -4 }, { -51936, 10, -4 }, { -53083, 10, -4 }, { -58617, 10, -4 }, { 40488, 10, -4 }, { 56454, 10, -4 }, { 46228, 10, -4 }, { 60528, 10, -4 }, { 5048, 10, -3 }, { 2791, 10, -4 }, { 19547, 10, -4 }, { -16812, 10, -4 }, { -26425, 10, -4 }, { 48894, 10, -4 }, { 63453, 10, -4 }, { 53485, 10, -4 }, { -34626, 10, -4 }, { -36702, 10, -4 }, { -56246, 10, -4 }, { -58272, 10, -4 }, { -68125, 10, -4 } }, y { { -8771, 10, -4 }, { 17985, 10, -4 }, { -29514, 10, -4 }, { -3533, 10, -4 }, { 34254, 10, -4 }, { 19527, 10, -4 }, { -6007, 10, -4 }, { 7242, 10, -4 }, { 2151, 10, -4 }, { 15075, 10, -4 }, { -17522, 10, -4 }, { 10808, 10, -4 }, { -12, 10, -4 }, { 23857, 10, -4 }, { 2576, 10, -3 }, { 9341, 10, -4 }, { -9406, 10, -4 }, { 31526, 10, -4 }, { -40736, 10, -4 }, { -19233, 10, -4 }, { -5412, 10, -4 }, { -25066, 10, -4 }, { -11244, 10, -4 }, { -21071, 10, -4 }, { -5624, 10, -4 }, { 9287, 10, -4 }, { 7308, 10, -4 }, { -15787, 10, -4 }, { -18511, 10, -4 }, { -10184, 10, -4 }, { 35789, 10, -4 }, { -8693, 10, -4 }, { 39945, 10, -4 }, { -49639, 10, -4 }, { -3948, 10, -3 }, { -42127, 10, -4 }, { -22435, 10, -4 }, { 212, 10, -3 }, { -32717, 10, -4 }, { -8159, 10, -4 }, { -25617, 10, -4 } }, z { { -2022, 10, -4 }, { 2044, 10, -4 }, { 4568, 10, -4 }, { -5554, 10, -4 }, { 1415, 10, -4 }, { -231, 10, -3 }, { 3058, 10, -4 }, { -2556, 10, -4 }, { -1259, 10, -4 }, { 812, 10, -4 }, { -1022, 10, -4 }, { -1858, 10, -4 }, { -276, 10, -3 }, { 496, 10, -4 }, { 1823, 10, -4 }, { -3171, 10, -4 }, { -2166, 10, -4 }, { -35, 10, -4 }, { 1132, 10, -4 }, { -10374, 10, -4 }, { 9408, 10, -4 }, { -7009, 10, -4 }, { 12774, 10, -4 }, { 4566, 10, -4 }, { 14012, 10, -4 }, { 832, 10, -4 }, { -13532, 10, -4 }, { 2579, 10, -4 }, { -11945, 10, -4 }, { -442, 10, -3 }, { 3573, 10, -4 }, { -12685, 10, -4 }, { 719, 10, -4 }, { 5713, 10, -4 }, { 497, 10, -3 }, { -972, 10, -3 }, { -19427, 10, -4 }, { 16042, 10, -4 }, { -13399, 10, -4 }, { 21803, 10, -4 }, { 7191, 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 "042A8DF200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 936785, 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 { 50964, 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 { "10050765 1 18338798914759261924", "11796584 16 17313937649592503811", "11963148 33 18265326382284672190", "11991303 11 17824824434796605773", "12107183 9 18271258140494912409", "12236239 1 17773324646012162203", "12422481 6 17489594428533696215", "12553582 1 18340760558981365807", "12596602 18 17059502983338518595", "12633257 1 16343701079671357991", "12760667 363 18409728452510504195", "13103583 49 18059870475586501929", "13140716 1 18270400477737530632", "13533116 47 18410576222898458578", "13540713 4 18339061736339779540", "13544653 18 18334858367889747253", "13551218 46 18412546530961888583", "13690498 29 18267035976852001910", "13911852 28 18411416228671161727", "13955234 65 18125720342464019640", "14347332 77 18336827502846798286", "14767858 380 18117011064280371748", "14790565 3 17184755134813413597", "14863182 85 18120935272645580908", "14866123 147 18267586793670381137", "15042514 8 18266742385530189121", "15352361 1 18410574032744277039", "15475509 84 17918005979244778129", "15728490 83 18120376445381053890", "16120349 21 18127422154735679019", "17492 89 18338232670533853810", "1813 80 18338813319947392741", "19301676 85 17328858799629086743", "19301679 30 18411992343063491699", "19319366 153 18121501517007288620", "20028762 73 18201718508877496279", "21033650 10 15864622852290125365", "21267235 1 18412269462874389668", "21279426 13 18260257526458455607", "21478907 32 18410854339268466989", "221490 88 18410572851992553304", "22950370 63 18411423955248365629", "23522609 53 18051449324182541168", "23559900 14 18267572512925506552", "314194 84 18338518676326573859", "3421961 26 18268428108516929785", "345986 75 17917717919591948873", "3737641 26 18409731763587372194", "44062 13 18192430766837498334", "44880168 125 17131836422094709662", "46194498 28 17314505040310091885", "463206 1 18335984288892332763", "5104073 3 18200871773760536360", "513202 73 18334864875049881507", "70251023 43 18335421291799019449", "7970288 3 18338795718934562439", "88748 71 18336548222719682182" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46136, 10, -2 }, { 1329, 10, -2 }, { 438, 10, -2 }, { 83, 10, -2 }, { 226, 10, -2 }, { 69, 10, -2 }, { 6, 10, -2 }, { 1579, 10, -2 }, { 152, 10, -2 }, { -292, 10, -2 }, { 11, 10, -2 }, { 87, 10, -2 }, { 27, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1016814, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2451, 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 { 1, 23, 5, 21, 13, 18, 16, 25, 17, 11, 3, 26, 15, 9, 20, 2, 27, 14, 10, 4, 7, 19, 6, 8, 22, 12, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 0.08", "11 0.28", "13 -0.15", "14 0.31", "15 -0.15", "16 0.41", "17 0.1", "18 0.47", "19 0.28", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.56", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.6", "40 0.15", "41 0.15", "5 -0.62", "6 -0.62", "7 0.28", "8 0.28", "9 0.08" } }, { 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 { 48, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "3 4 6 16 cation", "3 5 6 18 cation", "6 1 2 7 8 9 10 rings", "6 17 20 21 22 23 24 rings", "6 5 6 12 14 16 18 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 24, 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 3 } } }