PC-Compound ::= { id { id cid 52940467 }, 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 }, element { s, f, o, o, o, o, o, o, n, n, n, 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 }, charge { { aid 7, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 7, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 25, 25, 26, 26 }, aid2 { 3, 4, 9, 17, 16, 24, 27, 23, 11, 11, 12, 13, 22, 23, 41, 27, 14, 30, 31, 15, 28, 29, 16, 34, 35, 16, 32, 33, 36, 18, 19, 20, 37, 21, 38, 22, 39, 22, 40, 24, 25, 26, 42, 27, 43 }, order { double, double, 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, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single } }, 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 }, conformers { { x { { -40139, 10, -4 }, { -39456, 10, -4 }, { -42649, 10, -4 }, { -43827, 10, -4 }, { 44201, 10, -4 }, { 22047, 10, -4 }, { 76111, 10, -4 }, { 56966, 10, -4 }, { -46786, 10, -4 }, { 17817, 10, -4 }, { 63721, 10, -4 }, { -45009, 10, -4 }, { -43577, 10, -4 }, { -54245, 10, -4 }, { -52787, 10, -4 }, { -5192, 10, -3 }, { -22947, 10, -4 }, { -16708, 10, -4 }, { -15601, 10, -4 }, { -3123, 10, -4 }, { -2017, 10, -4 }, { 4224, 10, -4 }, { 25712, 10, -4 }, { 40053, 10, -4 }, { 50557, 10, -4 }, { 61886, 10, -4 }, { 57498, 10, -4 }, { -45073, 10, -4 }, { -33189, 10, -4 }, { -34618, 10, -4 }, { -47574, 10, -4 }, { -63136, 10, -4 }, { -4999, 10, -3 }, { -52469, 10, -4 }, { -64692, 10, -4 }, { -5907, 10, -3 }, { -22239, 10, -4 }, { -20258, 10, -4 }, { 973, 10, -4 }, { 3585, 10, -4 }, { 225, 10, -2 }, { 50154, 10, -4 }, { 71971, 10, -4 } }, y { { 15439, 10, -4 }, { -30926, 10, -4 }, { 16135, 10, -4 }, { 26331, 10, -4 }, { -2173, 10, -4 }, { 12727, 10, -4 }, { -13158, 10, -4 }, { -13356, 10, -4 }, { 877, 10, -4 }, { 4442, 10, -4 }, { -10559, 10, -4 }, { -11103, 10, -4 }, { -2074, 10, -4 }, { -22292, 10, -4 }, { -13105, 10, -4 }, { -25581, 10, -4 }, { 12175, 10, -4 }, { 15783, 10, -4 }, { 5987, 10, -4 }, { 13202, 10, -4 }, { 3406, 10, -4 }, { 7014, 10, -4 }, { 7333, 10, -4 }, { 3604, 10, -4 }, { 4897, 10, -4 }, { -429, 10, -4 }, { -4596, 10, -4 }, { 6854, 10, -4 }, { -5377, 10, -4 }, { -14538, 10, -4 }, { -8694, 10, -4 }, { -9474, 10, -4 }, { -1559, 10, -3 }, { -31215, 10, -4 }, { -19276, 10, -4 }, { -33134, 10, -4 }, { 20602, 10, -4 }, { 3064, 10, -4 }, { 16287, 10, -4 }, { -1429, 10, -4 }, { -58, 10, -4 }, { 9138, 10, -4 }, { -1109, 10, -4 } }, z { { 817, 10, -3 }, { -999, 10, -3 }, { 22399, 10, -4 }, { -607, 10, -4 }, { 1927, 10, -4 }, { -21215, 10, -4 }, { 11099, 10, -4 }, { 21839, 10, -4 }, { 2039, 10, -4 }, { 379, 10, -4 }, { 11498, 10, -4 }, { 10762, 10, -4 }, { -12236, 10, -4 }, { 6028, 10, -4 }, { -17374, 10, -4 }, { -8668, 10, -4 }, { 586, 10, -3 }, { -6083, 10, -4 }, { 15975, 10, -4 }, { -791, 10, -3 }, { 14147, 10, -4 }, { 2205, 10, -4 }, { -10829, 10, -4 }, { -9652, 10, -4 }, { -18441, 10, -4 }, { -11838, 10, -4 }, { 516, 10, -4 }, { -18389, 10, -4 }, { -13241, 10, -4 }, { 10446, 10, -4 }, { 21125, 10, -4 }, { -175, 10, -2 }, { -27672, 10, -4 }, { 12132, 10, -4 }, { 7467, 10, -4 }, { -12078, 10, -4 }, { -14096, 10, -4 }, { 25343, 10, -4 }, { -17424, 10, -4 }, { 22111, 10, -4 }, { 8219, 10, -4 }, { -28373, 10, -4 }, { -15666, 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 "0327CEB300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 462439, 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 { 55934, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value slist { "10 15 16487247773449884456", "10554248 39 16515692135023855766", "10763959 59 13840269191280591326", "11545043 162 17775847912859092713", "11809386 21 18409730681930690979", "12390115 104 10881396530810762493", "12555020 224 16950286217060968664", "12596602 18 18201997716870006032", "12616971 3 18261692418765412349", "13533116 47 17676213451359756504", "13782708 43 18343018900352015666", "14251751 18 18130509716287639391", "14461889 52 17346876746155302350", "146900 427 13901906696489501062", "15183329 4 16732979830164639418", "15188451 53 18271801341360401358", "15250474 111 18407757032225000922", "16120349 189 9222414895827100395", "17349148 13 18187375336684663460", "17780758 139 16128668461573319243", "17857418 61 18260829297952916818", "17913733 40 15410902846669929318", "18927931 339 18342748433566369287", "19377110 9 13110959850904670368", "19958102 18 16950562211686250906", "20028762 73 18333730196404790578", "220451 1 18338813229563038416", "22061861 79 16226047799413179362", "23081809 10 18113909251609885636", "23402539 116 18041286499546546741", "23522609 53 17972070035350492852", "23559900 14 18129935814890800369", "23569914 152 15290090613386270946", "249057 3 18341898472624703525", "2838139 119 12324506688717134447", "312425 54 17775012228240161850", "3504750 166 18044929078922397100", "397830 11 17632005451291185392", "4015057 19 17313679246779836404", "4073 2 17203337667295502892", "4098825 35 16805595959462455491", "445580 37 7925911486787410210", "484985 159 18339366370634504243", "5085150 59 18201714038343587623", "5104073 3 18060142075906560776", "531348 171 17676759882362211413", "5364581 5 16988837328203791785", "7495541 125 18202283632500600032" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50206, 10, -2 }, { 1867, 10, -2 }, { 234, 10, -2 }, { 194, 10, -2 }, { 2349, 10, -2 }, { 91, 10, -2 }, { -18, 10, -2 }, { 1053, 10, -2 }, { -146, 10, -2 }, { -483, 10, -2 }, { 4, 10, -2 }, { 99, 10, -2 }, { 7, 10, -2 }, { -291, 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 { 106186, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2826, 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 { 2, 46, 50, 32, 38, 54, 1, 11, 49, 19, 26, 36, 13, 44, 41, 52, 28, 30, 16, 20, 53, 15, 34, 43, 45, 22, 23, 18, 47, 40, 9, 29, 6, 35, 25, 21, 37, 12, 14, 27, 51, 5, 48, 3, 8, 31, 42, 7, 10, 17, 33, 24, 39, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "32", "1 1.45", "10 -0.55", "11 0.96", "12 0.36", "13 0.36", "16 0.34", "17 -0.01", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.12", "23 0.71", "24 0.05", "25 -0.15", "26 -0.15", "27 0.22", "3 -0.65", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "5 -0.28", "6 -0.57", "7 -0.52", "8 -0.52", "9 -0.85" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "5 5 24 25 26 27 rings", "6 17 18 19 20 21 22 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }