PC-Compounds ::= { { id { id cid 59346049 }, 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, n, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23 }, aid2 { 9, 3, 6, 9, 8, 5, 13, 31, 7, 10, 11, 8, 9, 17, 14, 24, 15, 25, 14, 15, 19, 16, 18, 26, 27, 20, 21, 28, 29, 30, 22, 32, 34, 35, 36, 23, 33, 37, 38, 39, 23, 40, 41 }, order { double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 7, rtop 8, rbottom 9, parity any, 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 }, conformers { { x { { -11115, 10, -4 }, { -17628, 10, -4 }, { -10983, 10, -4 }, { 25473, 10, -4 }, { 15079, 10, -4 }, { -31319, 10, -4 }, { 3858, 10, -4 }, { 161, 10, -3 }, { -9319, 10, -4 }, { -3826, 10, -3 }, { -38157, 10, -4 }, { -58879, 10, -4 }, { 36422, 10, -4 }, { -5204, 10, -3 }, { -51937, 10, -4 }, { 49165, 10, -4 }, { 12528, 10, -4 }, { 34446, 10, -4 }, { -73613, 10, -4 }, { 59932, 10, -4 }, { 51569, 10, -4 }, { 45212, 10, -4 }, { 57955, 10, -4 }, { -33311, 10, -4 }, { -33377, 10, -4 }, { -57339, 10, -4 }, { -5716, 10, -3 }, { 17136, 10, -4 }, { 19721, 10, -4 }, { 8057, 10, -4 }, { 27355, 10, -4 }, { 24619, 10, -4 }, { 69927, 10, -4 }, { -7829, 10, -3 }, { -78353, 10, -4 }, { -75726, 10, -4 }, { 48964, 10, -4 }, { 45706, 10, -4 }, { 62094, 10, -4 }, { 43672, 10, -4 }, { 66336, 10, -4 } }, y { { -17381, 10, -4 }, { 1947, 10, -4 }, { 1312, 10, -3 }, { 3631, 10, -4 }, { -4513, 10, -4 }, { 805, 10, -4 }, { -304, 10, -4 }, { 12094, 10, -4 }, { -6919, 10, -4 }, { 10649, 10, -4 }, { -10181, 10, -4 }, { -1485, 10, -4 }, { -924, 10, -4 }, { 9503, 10, -4 }, { -11325, 10, -4 }, { 4373, 10, -4 }, { 21472, 10, -4 }, { -10868, 10, -4 }, { -2717, 10, -4 }, { -274, 10, -4 }, { 15029, 10, -4 }, { -15514, 10, -4 }, { -10217, 10, -4 }, { 19354, 10, -4 }, { -18154, 10, -4 }, { 17224, 10, -4 }, { -19938, 10, -4 }, { 25871, 10, -4 }, { 17004, 10, -4 }, { 2987, 10, -3 }, { 10844, 10, -4 }, { -15121, 10, -4 }, { 374, 10, -3 }, { -7964, 10, -4 }, { 7136, 10, -4 }, { -8246, 10, -4 }, { 11442, 10, -4 }, { 2398, 10, -3 }, { 1806, 10, -3 }, { -23241, 10, -4 }, { -13832, 10, -4 } }, z { { -14129, 10, -4 }, { -1642, 10, -4 }, { 3638, 10, -4 }, { -868, 10, -3 }, { -11495, 10, -4 }, { 173, 10, -4 }, { -6949, 10, -4 }, { 703, 10, -4 }, { -8353, 10, -4 }, { 721, 10, -3 }, { -5032, 10, -4 }, { 3838, 10, -4 }, { -1168, 10, -4 }, { 9042, 10, -4 }, { -32, 10, -2 }, { -3194, 10, -4 }, { 415, 10, -3 }, { 8412, 10, -4 }, { 58, 10, -2 }, { 4359, 10, -4 }, { -13388, 10, -4 }, { 15967, 10, -4 }, { 13939, 10, -4 }, { 11426, 10, -4 }, { -10576, 10, -4 }, { 14558, 10, -4 }, { -7283, 10, -4 }, { -4714, 10, -4 }, { 11026, 10, -4 }, { 9617, 10, -4 }, { -1556, 10, -3 }, { 10275, 10, -4 }, { 2912, 10, -4 }, { -2601, 10, -4 }, { 6458, 10, -4 }, { 15007, 10, -4 }, { -23401, 10, -4 }, { -11057, 10, -4 }, { -13687, 10, -4 }, { 23443, 10, -4 }, { 19826, 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 "03898C8100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 983499, 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 { 35524, 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 17846494863369047891", "106641 1 18202559609486155250", "11045977 3 15339113576086703862", "11646440 116 16917075473013560427", "11719270 70 18273497849501197863", "12236239 1 18334577944763104205", "12516196 113 18334293171378390272", "12596602 18 18186524310632287289", "12788726 201 18343311340116957072", "12838862 33 17917420996704537665", "13533116 47 17894630340668028130", "13540713 5 17842828099538690981", "13668630 136 16370729227603729275", "13685833 64 16805325487706439931", "14251764 18 18410857685617585855", "14341114 328 18410293601365816410", "14466204 15 18200877279808525617", "14933364 13 13614524056455526515", "17492 89 17972872571711960962", "17844677 252 17313103025355839268", "17857418 61 18334855026347077683", "17980427 23 16987983011842988325", "1813 80 17895202056201438078", "18335252 114 12103845618808677723", "20567600 75 17095516271563009263", "21033648 29 15841263762059740203", "21130935 74 17274834506784090327", "21267235 1 18335139753204926914", "21344244 181 15430037617495148688", "21344244 78 18261098670266416152", "21623969 137 17458067049140493074", "21637258 2 17168135732784639602", "220451 1 18186525427028514671", "22061861 79 16225765207428571315", "22224240 67 17060616703293226439", "22956985 138 17839753569150271350", "23402539 116 17775563161212478525", "23522609 53 18192177999433834989", "23536379 177 17458343031244103493", "23559900 14 17095809940052307669", "23569914 152 15002411097140164675", "25147074 1 18129091410701937757", "2838139 119 13110955414267011026", "29717793 49 15430039855030554079", "3004659 81 18335990805042574748", "33382 64 17240478074838729458", "345986 75 18116133494728595680", "34797466 226 16558756745129111296", "350125 39 18201443592853487529", "3545911 37 16774085063778870231", "397830 11 15338261506347036615", "4072396 5 18272932708681607447", "4073 2 17824550887690596088", "4340502 62 17385442154911313834", "465052 167 18408045121308461466", "5104073 3 18058172902948522403", "5385378 56 17346049870240275255", "5718773 13 15648160890925088162", "67856867 119 18129379461811979641", "8988823 20 17675926508520198716" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44754, 10, -2 }, { 1721, 10, -2 }, { 161, 10, -2 }, { 123, 10, -2 }, { 779, 10, -2 }, { 23, 10, -2 }, { 4, 10, -2 }, { -291, 10, -2 }, { -446, 10, -2 }, { -115, 10, -2 }, { -18, 10, -2 }, { -74, 10, -2 }, { -23, 10, -2 }, { -207, 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 { 972784, 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 { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 3, 9, 2, 4, 8, 5, 6 } } } } }, 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 -0.57", "10 -0.15", "11 -0.15", "12 -0.14", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.14", "17 0.06", "18 -0.15", "19 0.14", "2 -0.11", "20 -0.15", "21 0.14", "22 -0.15", "23 -0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.51", "31 0.4", "32 0.15", "33 0.15", "4 -0.46", "40 0.15", "41 0.15", "5 -0.49", "6 0.12", "7 0.45", "8 0.39", "9 0.63" } }, { 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 { 32, 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 { "7", "1 1 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "5 2 3 7 8 9 rings", "6 13 16 18 20 22 23 rings", "6 6 10 11 12 14 15 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }