PC-Compounds ::= { { id { id cid 1433277 }, 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 { o, o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 19, 19, 20, 21, 22, 22, 23, 24, 24 }, aid2 { 15, 19, 24, 20, 24, 9, 15, 36, 6, 7, 16, 18, 8, 18, 10, 11, 25, 12, 26, 27, 13, 28, 29, 14, 30, 31, 14, 32, 33, 34, 35, 16, 37, 38, 18, 21, 22, 20, 21, 23, 39, 23, 40, 41, 42, 43 }, order { double, single, single, single, single, single, single, single, single, 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, double, single, double, single, single, single, double, single, single, single, 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 { { -21618, 10, -4 }, { 4879, 10, -3 }, { 66608, 10, -4 }, { -39273, 10, -4 }, { -399, 10, -3 }, { 536, 10, -3 }, { -25, 10, -3 }, { 12751, 10, -4 }, { -49337, 10, -4 }, { -49399, 10, -4 }, { -63182, 10, -4 }, { -55086, 10, -4 }, { -68845, 10, -4 }, { -6891, 10, -3 }, { -26138, 10, -4 }, { -17848, 10, -4 }, { 29053, 10, -4 }, { 15789, 10, -4 }, { 445, 10, -2 }, { 54676, 10, -4 }, { 31574, 10, -4 }, { 39485, 10, -4 }, { 52487, 10, -4 }, { 62804, 10, -4 }, { -46685, 10, -4 }, { -39273, 10, -4 }, { -55497, 10, -4 }, { -70082, 10, -4 }, { -62761, 10, -4 }, { -48284, 10, -4 }, { -55688, 10, -4 }, { -7907, 10, -3 }, { -63001, 10, -4 }, { -76051, 10, -4 }, { -72379, 10, -4 }, { -41808, 10, -4 }, { -17727, 10, -4 }, { -22113, 10, -4 }, { 23824, 10, -4 }, { 37687, 10, -4 }, { 60533, 10, -4 }, { 65174, 10, -4 }, { 68662, 10, -4 } }, y { { 5435, 10, -4 }, { -24667, 10, -4 }, { -995, 10, -3 }, { 3639, 10, -4 }, { 13377, 10, -4 }, { 3917, 10, -4 }, { 2567, 10, -3 }, { 24473, 10, -4 }, { -509, 10, -4 }, { -15743, 10, -4 }, { 47, 10, -2 }, { -22937, 10, -4 }, { -2528, 10, -4 }, { -1766, 10, -3 }, { 6281, 10, -4 }, { 10381, 10, -4 }, { 6185, 10, -4 }, { 11371, 10, -4 }, { -11893, 10, -4 }, { -3489, 10, -4 }, { -7361, 10, -4 }, { 14758, 10, -4 }, { 9912, 10, -4 }, { -23363, 10, -4 }, { 3949, 10, -4 }, { -19445, 10, -4 }, { -18338, 10, -4 }, { 3312, 10, -4 }, { 1547, 10, -3 }, { -21698, 10, -4 }, { -3369, 10, -3 }, { 952, 10, -4 }, { 8, 10, -4 }, { -20288, 10, -4 }, { -22539, 10, -4 }, { 4085, 10, -4 }, { 2299, 10, -4 }, { 19358, 10, -4 }, { -14302, 10, -4 }, { 25313, 10, -4 }, { 16496, 10, -4 }, { -30094, 10, -4 }, { -26392, 10, -4 } }, z { { -13904, 10, -4 }, { 3472, 10, -4 }, { -3358, 10, -4 }, { 1084, 10, -4 }, { 5998, 10, -4 }, { 6144, 10, -4 }, { 2573, 10, -4 }, { 179, 10, -4 }, { -8435, 10, -4 }, { -10097, 10, -4 }, { -4437, 10, -4 }, { 2135, 10, -4 }, { 7786, 10, -4 }, { 585, 10, -3 }, { -2516, 10, -4 }, { 9467, 10, -4 }, { 817, 10, -4 }, { 24, 10, -2 }, { 1569, 10, -4 }, { -2331, 10, -4 }, { 3231, 10, -4 }, { -3171, 10, -4 }, { -4783, 10, -4 }, { 327, 10, -4 }, { -18104, 10, -4 }, { -12095, 10, -4 }, { -18846, 10, -4 }, { -12859, 10, -4 }, { -2415, 10, -4 }, { 1065, 10, -3 }, { 106, 10, -4 }, { 9655, 10, -4 }, { 16708, 10, -4 }, { -2053, 10, -4 }, { 15028, 10, -4 }, { 10911, 10, -4 }, { 16859, 10, -4 }, { 14071, 10, -4 }, { 6319, 10, -4 }, { -5088, 10, -4 }, { -785, 10, -3 }, { -7993, 10, -4 }, { 9082, 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 "0015DEBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 357129, 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 { 45827, 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 11167936978970207277", "10299344 5 18412831295983274579", "10670039 82 14346066495323570951", "10753850 27 18410007715515448928", "11135609 99 18411980261463010398", "11524674 6 17060338544226681583", "117089 54 17537168313279779931", "12166972 35 18114185237312359284", "12236239 1 18202284697119629096", "125118 31 10879999064053076331", "12516196 113 18342457053788802400", "12592606 108 18343016723394797535", "12633257 1 15195274361187076425", "12760667 363 18273210894478136669", "13073987 5 18343864420124924496", "13533116 47 18343300392598688584", "1361 4 18337110184646424835", "13668630 136 18410576154653592534", "13673619 4 18259703411194993269", "13685833 64 18411419509614374968", "13782708 43 17967807249858429395", "13878862 14 9078838407701763858", "13955234 65 17984977352356176256", "14123256 34 18411422803880950567", "14251764 30 18334011705244568525", "14420673 8 18410013248050933035", "15183329 4 18333726914711562179", "15348495 7 14620502476198203175", "15352257 5 18335703862298741635", "17134984 74 17603303761042153570", "17492 89 18124314905301708934", "18335252 98 18261678185032270568", "19784866 240 18411704283479663065", "20028762 73 18342454791037934678", "20398071 356 18341899567049872031", "20567600 247 18341326781905984491", "21150785 3 17530970189738101438", "21267235 1 18342462517551217966", "21344244 181 18187088355655345522", "21623969 137 18273218599001067847", "22122407 14 9294994812820606406", "22224240 67 11815892353899716341", "22950370 63 18411699902639414453", "22956985 138 17199406797737413526", "23522609 53 18125191374682708393", "23559900 14 18338791334231434705", "2748736 6 8430322320355051935", "2767999 5 11530480038760316343", "2838139 119 8070023350622057883", "2916195 48 11095889272216026605", "3004659 81 18187362130008102186", "314194 84 18343580776136403327", "328310 630 10665221524225926495", "33382 64 18412826888977485920", "3472631 163 11169923770769875794", "34797466 226 16805328828742765964", "351380 3 18201715163139182887", "4073 2 18188212129505110849", "4107672 100 17677045738559323605", "439807 62 18335422365852189771", "46194498 28 17531244006524886548", "465052 167 18272934925322413252", "5104073 3 17847061077545555224", "5283384 27 10879994627873806835", "54039377 194 18341896252115802774", "559249 180 18272652312638545193", "5718773 13 18264766572263204106", "59682541 52 14924213877553551898", "6437827 68 18337110159045426139", "7970288 3 18340484478542250506", "8863177 126 18269272529368372251", "999808 66 18114191865190838547" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4514, 10, -1 }, { 2075, 10, -2 }, { 247, 10, -2 }, { 89, 10, -2 }, { 994, 10, -2 }, { 53, 10, -2 }, { -9, 10, -2 }, { 1349, 10, -2 }, { -71, 10, -2 }, { -155, 10, -2 }, { 2, 10, -1 }, { 82, 10, -2 }, { -1, 10, -2 }, { -13, 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 { 97584, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2472, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 93, 102, 56, 86, 81, 108, 119, 29, 120, 100, 27, 122, 118, 55, 45, 64, 79, 125, 110, 104, 62, 42, 31, 54, 121, 105, 98, 84, 49, 18, 80, 60, 71, 113, 96, 39, 111, 73, 91, 16, 94, 115, 20, 52, 50, 97, 24, 43, 123, 63, 23, 106, 72, 82, 117, 92, 101, 17, 4, 47, 61, 34, 46, 66, 12, 65, 15, 99, 38, 107, 35, 11, 76, 25, 13, 116, 37, 33, 26, 114, 36, 19, 59, 32, 83, 88, 48, 3, 77, 89, 109, 69, 74, 124, 58, 112, 44, 103, 41, 70, 57, 40, 8, 28, 68, 30, 67, 7, 51, 78, 6, 85, 9, 53, 95, 22, 87, 75, 5, 10, 90, 2, 21, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.57", "15 0.57", "16 0.32", "17 0.05", "18 0.46", "19 0.08", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.56", "3 -0.36", "36 0.37", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "5 0.58", "6 -0.71", "7 -0.42", "8 -0.23", "9 0.3" } }, { 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 { 68, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "3 6 8 18 cation", "5 2 3 19 20 24 rings", "5 5 6 7 8 18 rings", "6 17 19 20 21 22 23 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 24, 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 } } }