PC-Compounds ::= { { id { id cid 51044478 }, 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 }, element { br, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 22 }, aid2 { 21, 14, 22, 15, 7, 9, 23, 8, 9, 11, 15, 29, 8, 10, 12, 14, 11, 24, 13, 13, 25, 26, 27, 28, 16, 17, 18, 19, 30, 20, 31, 21, 32, 21, 33, 34, 35, 36 }, order { single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -80563, 10, -4 }, { 62941, 10, -4 }, { -14392, 10, -4 }, { 34702, 10, -4 }, { 42917, 10, -4 }, { -12208, 10, -4 }, { 23784, 10, -4 }, { 29175, 10, -4 }, { 45888, 10, -4 }, { 10077, 10, -4 }, { 1611, 10, -4 }, { 20523, 10, -4 }, { 6721, 10, -4 }, { 59386, 10, -4 }, { -19204, 10, -4 }, { -33996, 10, -4 }, { -41508, 10, -4 }, { -40367, 10, -4 }, { -55387, 10, -4 }, { -54247, 10, -4 }, { -61758, 10, -4 }, { 75903, 10, -4 }, { 34487, 10, -4 }, { 6884, 10, -4 }, { 24396, 10, -4 }, { 13, 10, -4 }, { 66651, 10, -4 }, { 597, 10, -2 }, { -17531, 10, -4 }, { -36737, 10, -4 }, { -34985, 10, -4 }, { -61093, 10, -4 }, { -5907, 10, -3 }, { 78133, 10, -4 }, { 83418, 10, -4 }, { 76298, 10, -4 } }, y { { 1024, 10, -4 }, { 13204, 10, -4 }, { 16024, 10, -4 }, { 7361, 10, -4 }, { -12809, 10, -4 }, { -6783, 10, -4 }, { -615, 10, -4 }, { -13155, 10, -4 }, { -372, 10, -4 }, { 1982, 10, -4 }, { -8785, 10, -4 }, { -23856, 10, -4 }, { -21482, 10, -4 }, { 5279, 10, -4 }, { 5085, 10, -4 }, { 4106, 10, -4 }, { 15384, 10, -4 }, { -8091, 10, -4 }, { 14465, 10, -4 }, { -901, 10, -3 }, { 2268, 10, -4 }, { 18779, 10, -4 }, { 17209, 10, -4 }, { 12032, 10, -4 }, { -33758, 10, -4 }, { -29763, 10, -4 }, { -2853, 10, -4 }, { 11457, 10, -4 }, { -15029, 10, -4 }, { 24968, 10, -4 }, { -17038, 10, -4 }, { 23343, 10, -4 }, { -18566, 10, -4 }, { 24719, 10, -4 }, { 10873, 10, -4 }, { 25342, 10, -4 } }, z { { -2613, 10, -4 }, { -6425, 10, -4 }, { 4664, 10, -4 }, { 4487, 10, -4 }, { 6, 10, -3 }, { -607, 10, -4 }, { 2202, 10, -4 }, { -539, 10, -4 }, { 3092, 10, -4 }, { 2294, 10, -4 }, { -553, 10, -4 }, { -3377, 10, -4 }, { -334, 10, -3 }, { 4909, 10, -4 }, { 1914, 10, -4 }, { 822, 10, -4 }, { -2492, 10, -4 }, { 311, 10, -3 }, { -3516, 10, -4 }, { 2086, 10, -4 }, { -1228, 10, -4 }, { -4951, 10, -4 }, { 6784, 10, -4 }, { 4532, 10, -4 }, { -5554, 10, -4 }, { -5534, 10, -4 }, { 6053, 10, -4 }, { 13965, 10, -4 }, { -3228, 10, -4 }, { -4366, 10, -4 }, { 6089, 10, -4 }, { -6119, 10, -4 }, { 3982, 10, -4 }, { -13855, 10, -4 }, { -4072, 10, -4 }, { 3797, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030AE07E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 567937, 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 { 45778, 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 18187364350163342002", "10411042 1 17835521523631656478", "10595046 47 18341329994699355337", "106641 1 17458628951111025785", "10835480 77 18336259038714772261", "10968037 39 18412542112020172663", "11315181 36 18412546518778210673", "11638347 137 16660358160954974232", "11719270 70 18342167826676119418", "12107183 9 17333937452574496051", "12236239 1 18186236230090723114", "12516196 113 18059851754109077049", "12596602 18 17676485051663095104", "12730499 353 18272936003301701582", "14123256 10 18201719561111957705", "14257110 125 18411139139219764828", "15196674 1 18340486664585229971", "15840311 113 17822295725978094420", "15961568 22 18187086143905410932", "18335252 98 18409453600885119067", "19489759 90 17458063738458808849", "200 152 17988920034118413139", "20645477 70 18129098918605860495", "21049683 271 18342737451404435825", "21095086 128 15339119052802833965", "21150785 3 17846780723576127813", "21267235 1 18200879465551292023", "220451 1 16988838363749721951", "221357 26 17346882239297167936", "22224240 67 17675923209347103026", "23035841 295 10375872982907229421", "23402539 116 18187359926758671839", "23559900 14 18411410748725415529", "300161 21 17603862274420633179", "34797466 226 17989211429752211533", "3545911 37 18413106148104564555", "4073 2 18187651310246508155", "4325135 7 18411417323966573485", "4340502 62 16732980925697817946", "5104073 3 18264774259958856203", "5283173 99 18117552938903110989", "5486654 2 18272933838257992995", "5758199 1 18343866623495290683", "59682541 35 18335424616662726531", "59682541 52 17274835619222038766", "59755656 215 18341898459243540070", "59755656 520 17968089850222716498", "67856867 119 18041848431972442917" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43201, 10, -2 }, { 2048, 10, -2 }, { 194, 10, -2 }, { 7, 10, -1 }, { 277, 10, -2 }, { 43, 10, -2 }, { -1, 10, -2 }, { -93, 10, -1 }, { -208, 10, -2 }, { -174, 10, -2 }, { -28, 10, -2 }, { -12, 10, -2 }, { -4, 10, -2 }, { -6, 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 { 926427, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2449, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 10, 4, 11, 2, 5, 8, 7, 3, 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 { "31", "1 -0.11", "10 -0.15", "11 0.12", "12 -0.15", "13 -0.15", "14 0.46", "15 0.54", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.56", "20 -0.15", "21 0.11", "22 0.28", "23 0.27", "24 0.15", "25 0.15", "26 0.15", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.03", "5 -0.57", "6 -0.55", "7 -0.15", "8 0.23", "9 0.01" } }, { 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 { 5, 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 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 donor", "3 4 5 9 cation", "5 4 5 7 8 9 rings", "6 16 17 18 19 20 21 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 22, 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 4 } } }