PC-Compounds ::= { { id { id cid 8026812 }, 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, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 13, 21, 9, 13, 26, 7, 10, 8, 21, 31, 7, 8, 11, 13, 14, 10, 15, 18, 12, 25, 17, 20, 17, 27, 16, 28, 19, 22, 29, 19, 30, 32, 33, 34, 35, 23, 36, 37, 38, 24, 39, 40, 41, 42, 43 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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 { { -694, 10, -4 }, { -38342, 10, -4 }, { 20061, 10, -4 }, { 9248, 10, -4 }, { -18223, 10, -4 }, { -12891, 10, -4 }, { 1477, 10, -4 }, { -22172, 10, -4 }, { 28323, 10, -4 }, { 22821, 10, -4 }, { -17043, 10, -4 }, { -30509, 10, -4 }, { 674, 10, -3 }, { -35638, 10, -4 }, { 41837, 10, -4 }, { 4999, 10, -3 }, { -39805, 10, -4 }, { 31105, 10, -4 }, { 44634, 10, -4 }, { -34987, 10, -4 }, { -26226, 10, -4 }, { 64442, 10, -4 }, { -17896, 10, -4 }, { -26252, 10, -4 }, { -9788, 10, -4 }, { 24125, 10, -4 }, { -43471, 10, -4 }, { 45979, 10, -4 }, { -50319, 10, -4 }, { 27064, 10, -4 }, { -8296, 10, -4 }, { 50892, 10, -4 }, { -34418, 10, -4 }, { -453, 10, -2 }, { -28753, 10, -4 }, { 7029, 10, -3 }, { 6608, 10, -3 }, { 6824, 10, -3 }, { -10341, 10, -4 }, { -12686, 10, -4 }, { -33816, 10, -4 }, { -19896, 10, -4 }, { -31437, 10, -4 } }, y { { -9283, 10, -4 }, { 25122, 10, -4 }, { -3628, 10, -4 }, { -6245, 10, -4 }, { 13213, 10, -4 }, { -10499, 10, -4 }, { -7753, 10, -4 }, { -147, 10, -4 }, { -1842, 10, -4 }, { -3307, 10, -4 }, { -23756, 10, -4 }, { -26668, 10, -4 }, { -6893, 10, -4 }, { -306, 10, -3 }, { 1219, 10, -4 }, { 2841, 10, -4 }, { -1632, 10, -3 }, { -1657, 10, -4 }, { 1399, 10, -4 }, { -40839, 10, -4 }, { 24706, 10, -4 }, { 6099, 10, -4 }, { 37315, 10, -4 }, { 49982, 10, -4 }, { -31821, 10, -4 }, { -2763, 10, -4 }, { 432, 10, -3 }, { 2288, 10, -4 }, { -18473, 10, -4 }, { -2728, 10, -4 }, { 14773, 10, -4 }, { 262, 10, -3 }, { -44062, 10, -4 }, { -42053, 10, -4 }, { -47489, 10, -4 }, { -3111, 10, -4 }, { 12182, 10, -4 }, { 11853, 10, -4 }, { 37607, 10, -4 }, { 36712, 10, -4 }, { 49989, 10, -4 }, { 5879, 10, -3 }, { 50928, 10, -4 } }, z { { -25645, 10, -4 }, { 2862, 10, -4 }, { -17435, 10, -4 }, { 8294, 10, -4 }, { 204, 10, -4 }, { 308, 10, -4 }, { -1997, 10, -4 }, { 1326, 10, -4 }, { -6313, 10, -4 }, { 6417, 10, -4 }, { 1476, 10, -4 }, { 3666, 10, -4 }, { -16235, 10, -4 }, { 3514, 10, -4 }, { -8039, 10, -4 }, { 3146, 10, -4 }, { 4686, 10, -4 }, { 17564, 10, -4 }, { 15938, 10, -4 }, { 49, 10, -2 }, { 1001, 10, -4 }, { 1439, 10, -4 }, { -768, 10, -4 }, { -311, 10, -4 }, { 695, 10, -4 }, { -26705, 10, -4 }, { 4429, 10, -4 }, { -18035, 10, -4 }, { 6408, 10, -4 }, { 27601, 10, -4 }, { -1367, 10, -4 }, { 2474, 10, -3 }, { 15344, 10, -4 }, { 1411, 10, -4 }, { -1174, 10, -4 }, { 551, 10, -4 }, { -7522, 10, -4 }, { 995, 10, -3 }, { 7167, 10, -4 }, { -10392, 10, -4 }, { -8228, 10, -4 }, { -1644, 10, -4 }, { 9287, 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 "007A7ABC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 730652, 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 { 45702, 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 { "10319926 262 18341036442654696386", "10411042 1 18121783000384470899", "10937287 8 17905886977262601841", "11049842 53 17973751111214046910", "11056379 131 18409453591551281930", "11059845 2 17903611022932224328", "11552529 35 18261662740551770922", "11582403 64 17196244636069409347", "11595378 159 18187085027012875328", "11725454 13 17773861035049276015", "12107183 9 17829317000647152962", "12173636 292 18265613170108755461", "12236239 1 17603584183409088459", "12403259 415 17632855348152077184", "12596602 18 17895191173118221792", "12788726 201 18188227488508673035", "12930653 34 18411700963327869294", "13009979 54 17896048795897785510", "13140716 1 18265057010535325091", "13583140 156 18131339813734795546", "13955234 65 17040365614855436929", "13965767 371 17391640973424563277", "14178342 30 18334579014410940686", "15876981 60 18261678172390391108", "15961568 22 18050562143285429608", "17980427 26 17546994244283329525", "18915476 22 16988290754760099239", "200 152 16370993161591520270", "20600515 1 18198643184071333347", "21033648 29 17560791139780072080", "21033650 10 18190204346518308458", "21065201 7 18341618105406267722", "21133410 221 17627468836425428240", "21304303 282 18120065335756852037", "21591340 35 16975336102709447744", "21650355 55 18337391668608442747", "22182313 1 17632308852128644092", "22956985 138 17181654503427122539", "2297311 6 18339369672519881938", "23402539 116 18340203110876341047", "23557571 272 18272379667259838333", "23559900 14 18341906151677764398", "238 59 16341996690588210452", "469060 322 18265637488387497163", "550186 7 18342461413280445076", "57124632 79 17399793800826629433", "7808743 9 18337955580397427976", "81228 2 18198085667330805843", "84936 182 17333087521364791537", "90316 7 18338802320530677651", "9849439 229 17905327325765254257", "9981440 41 18046627807381743201" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46723, 10, -2 }, { 1032, 10, -2 }, { 442, 10, -2 }, { 14, 10, -1 }, { 1407, 10, -2 }, { 534, 10, -2 }, { -55, 10, -2 }, { -28, 10, -2 }, { 257, 10, -2 }, { -988, 10, -2 }, { 43, 10, -2 }, { 128, 10, -2 }, { -41, 10, -2 }, { 41, 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 { 1012725, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2547, 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, 3, 8, 9, 7, 4, 6, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.18", "11 -0.15", "12 -0.14", "13 0.63", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.14", "21 0.57", "22 0.14", "23 0.06", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.37", "32 0.15", "4 -0.63", "5 -0.55", "6 0.09", "7 0.36", "8 0.12", "9 0.12" } }, { 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 { 4, 10, 0 } }, { 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 24 hydrophobe", "1 3 donor", "1 4 acceptor", "1 5 donor", "6 3 4 7 9 10 13 rings", "6 6 8 11 12 14 17 rings", "6 9 10 15 16 18 19 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 8 } } }