PC-Compounds ::= { { id { id cid 54687618 }, 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 }, element { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 10, 8, 37, 7, 5, 7, 11, 10, 12, 7, 8, 9, 10, 13, 24, 25, 14, 15, 16, 17, 26, 27, 28, 18, 29, 19, 30, 20, 31, 21, 32, 22, 33, 22, 34, 23, 35, 23, 36, 38, 39 }, order { single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 11268, 10, -4 }, { 36766, 10, -4 }, { 19423, 10, -4 }, { 4103, 10, -4 }, { 2237, 10, -4 }, { 28663, 10, -4 }, { 17054, 10, -4 }, { 26312, 10, -4 }, { 42342, 10, -4 }, { 12869, 10, -4 }, { -6915, 10, -4 }, { -11391, 10, -4 }, { 49502, 10, -4 }, { -16269, 10, -4 }, { -8209, 10, -4 }, { -16582, 10, -4 }, { -19002, 10, -4 }, { -26918, 10, -4 }, { -18857, 10, -4 }, { -29384, 10, -4 }, { -31804, 10, -4 }, { -28212, 10, -4 }, { -36996, 10, -4 }, { 48344, 10, -4 }, { 41958, 10, -4 }, { 43949, 10, -4 }, { 59407, 10, -4 }, { 50921, 10, -4 }, { -15196, 10, -4 }, { -107, 10, -3 }, { -10773, 10, -4 }, { -15067, 10, -4 }, { -3414, 10, -3 }, { -19877, 10, -4 }, { -33428, 10, -4 }, { -37722, 10, -4 }, { 45247, 10, -4 }, { -36492, 10, -4 }, { -46962, 10, -4 } }, y { { 33799, 10, -4 }, { 20128, 10, -4 }, { -23674, 10, -4 }, { -5878, 10, -4 }, { 812, 10, -3 }, { -2084, 10, -4 }, { -11569, 10, -4 }, { 11105, 10, -4 }, { -825, 10, -3 }, { 16449, 10, -4 }, { -15196, 10, -4 }, { 13741, 10, -4 }, { -7063, 10, -4 }, { -15164, 10, -4 }, { -24233, 10, -4 }, { 15538, 10, -4 }, { 17225, 10, -4 }, { -24172, 10, -4 }, { -3324, 10, -3 }, { 20819, 10, -4 }, { 22506, 10, -4 }, { -3321, 10, -3 }, { 24303, 10, -4 }, { -352, 10, -3 }, { -18808, 10, -4 }, { -12194, 10, -4 }, { -11689, 10, -4 }, { 3344, 10, -4 }, { -8572, 10, -4 }, { -24314, 10, -4 }, { 12862, 10, -4 }, { 15996, 10, -4 }, { -24224, 10, -4 }, { -40264, 10, -4 }, { 22216, 10, -4 }, { 25241, 10, -4 }, { 15502, 10, -4 }, { -40236, 10, -4 }, { 28419, 10, -4 } }, z { { 1008, 10, -4 }, { 3229, 10, -4 }, { 1609, 10, -4 }, { 12, 10, -2 }, { 1282, 10, -4 }, { 215, 10, -3 }, { 1464, 10, -4 }, { 243, 10, -3 }, { 2655, 10, -4 }, { 1769, 10, -4 }, { 993, 10, -4 }, { -489, 10, -4 }, { -10652, 10, -4 }, { 1134, 10, -3 }, { -9551, 10, -4 }, { -1331, 10, -3 }, { 10669, 10, -4 }, { 11143, 10, -4 }, { -975, 10, -3 }, { -14974, 10, -4 }, { 9004, 10, -4 }, { 598, 10, -4 }, { -3817, 10, -4 }, { 10527, 10, -4 }, { 5552, 10, -4 }, { -1858, 10, -3 }, { -10003, 10, -4 }, { -13728, 10, -4 }, { 199, 10, -2 }, { -17748, 10, -4 }, { -22103, 10, -4 }, { 2073, 10, -3 }, { 19255, 10, -4 }, { -1797, 10, -3 }, { -24957, 10, -4 }, { 17691, 10, -4 }, { 3961, 10, -4 }, { 453, 10, -4 }, { -5112, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342778200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 882357, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "104564 63 18265618873450531143", "10688039 33 17970065759086439563", "10871710 139 17900846029522627188", "10967382 1 18194682553734698088", "1100329 8 18338228268044494288", "11578080 2 17416106511780923859", "116883 192 18266733773877738975", "12236239 1 17559664041309094449", "12422481 6 18193303904162198579", "12643181 29 18196661701353182958", "12730499 353 17682955497653005141", "12788726 201 18119516885038015434", "13004483 165 18195802097269726051", "13132413 78 17404029609485148261", "13140716 1 18410566285045483048", "13149001 5 18341037567113454460", "13583140 156 16805604707572424312", "13911987 19 18191023391780391988", "13965767 371 17768011736822942931", "14178342 30 18339910632541571464", "14223421 5 18267582601281347984", "14790565 3 17979929206963389736", "15042514 8 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18338221744611768544", "6443956 14 17689712382819857479", "70251023 43 18267300031019976754", "7164475 11 18265895954755092300", "7237137 82 18264788678337921124", "81228 2 18116144665843586361", "9709674 26 18341886437429429996", "9981440 41 16695213929001346336" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45848, 10, -2 }, { 683, 10, -2 }, { 455, 10, -2 }, { 115, 10, -2 }, { 636, 10, -2 }, { 125, 10, -2 }, { 18, 10, -2 }, { -63, 10, -2 }, { 61, 10, -2 }, { -39, 10, -1 }, { 3, 10, -1 }, { -71, 10, -2 }, { -2, 10, -2 }, { 62, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 992435, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2509, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 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 { "33", "1 -0.14", "10 0.14", "11 0.12", "12 0.03", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "38 0.15", "39 0.15", "4 -0.29", "5 0.08", "6 -0.12", "7 0.62", "8 0.08", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 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 { "6", "1 13 hydrophobe", "1 2 donor", "1 3 acceptor", "6 11 14 15 18 19 22 rings", "6 12 16 17 20 21 23 rings", "6 4 5 6 7 8 10 rings" } } }, count { heavy-atom 23, 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 3 } } }