PC-Compounds ::= { { id { id cid 40454988 }, 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, 44, 45, 46 }, element { o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24 }, aid2 { 8, 15, 24, 14, 6, 7, 8, 9, 14, 35, 10, 25, 26, 11, 27, 28, 9, 12, 29, 30, 31, 32, 33, 34, 15, 36, 14, 17, 18, 21, 19, 20, 22, 19, 37, 20, 38, 39, 40, 23, 41, 42, 43, 44, 24, 45, 46 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop 5, lbottom 8, right 12, rtop 15, rbottom 36, parity same, 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, 42, 43, 44, 45, 46 }, conformers { { x { { 20151, 10, -4 }, { 6136, 10, -4 }, { -4177, 10, -4 }, { 23725, 10, -4 }, { 1339, 10, -4 }, { 28734, 10, -4 }, { 23082, 10, -4 }, { 19811, 10, -4 }, { 14827, 10, -4 }, { 17504, 10, -4 }, { 35976, 10, -4 }, { 22975, 10, -4 }, { -21694, 10, -4 }, { -7387, 10, -4 }, { 19013, 10, -4 }, { -48546, 10, -4 }, { -31679, 10, -4 }, { -25136, 10, -4 }, { -45105, 10, -4 }, { -38563, 10, -4 }, { 27146, 10, -4 }, { -62905, 10, -4 }, { 18727, 10, -4 }, { 6047, 10, -4 }, { 33711, 10, -4 }, { 36251, 10, -4 }, { 14728, 10, -4 }, { 21061, 10, -4 }, { 11947, 10, -4 }, { 1041, 10, -3 }, { 2152, 10, -3 }, { 44403, 10, -4 }, { 38488, 10, -4 }, { 35207, 10, -4 }, { -2312, 10, -4 }, { 33593, 10, -4 }, { -29193, 10, -4 }, { -17705, 10, -4 }, { -52794, 10, -4 }, { -41123, 10, -4 }, { 37816, 10, -4 }, { -66429, 10, -4 }, { -64376, 10, -4 }, { -69136, 10, -4 }, { 21544, 10, -4 }, { -3596, 10, -4 } }, y { { 17104, 10, -4 }, { -28797, 10, -4 }, { 20631, 10, -4 }, { 20616, 10, -4 }, { -1887, 10, -4 }, { 34243, 10, -4 }, { 15322, 10, -4 }, { 13132, 10, -4 }, { -663, 10, -4 }, { 44372, 10, -4 }, { 8375, 10, -4 }, { -11346, 10, -4 }, { 5618, 10, -4 }, { 8895, 10, -4 }, { -2529, 10, -3 }, { -549, 10, -4 }, { 13825, 10, -4 }, { -5671, 10, -4 }, { 10742, 10, -4 }, { -8755, 10, -4 }, { -36384, 10, -4 }, { -3842, 10, -4 }, { -47415, 10, -4 }, { -42276, 10, -4 }, { 35306, 10, -4 }, { 36077, 10, -4 }, { 8359, 10, -4 }, { 23577, 10, -4 }, { 43417, 10, -4 }, { 43116, 10, -4 }, { 54538, 10, -4 }, { 15366, 10, -4 }, { 95, 10, -4 }, { 4404, 10, -4 }, { -11277, 10, -4 }, { -978, 10, -3 }, { 2264, 10, -3 }, { -12135, 10, -4 }, { 17215, 10, -4 }, { -17525, 10, -4 }, { -36585, 10, -4 }, { 1, 10, -1 }, { -14655, 10, -4 }, { -493, 10, -4 }, { -5781, 10, -3 }, { -46647, 10, -4 } }, z { { 19608, 10, -4 }, { 19, 10, -3 }, { 549, 10, -3 }, { -3156, 10, -4 }, { 3629, 10, -4 }, { -1992, 10, -4 }, { -16771, 10, -4 }, { 795, 10, -3 }, { 5394, 10, -4 }, { -2849, 10, -4 }, { -20634, 10, -4 }, { 5179, 10, -4 }, { 1452, 10, -4 }, { 3785, 10, -4 }, { 2752, 10, -4 }, { -2919, 10, -4 }, { 67, 10, -2 }, { -5983, 10, -4 }, { 4515, 10, -4 }, { -8168, 10, -4 }, { 2694, 10, -4 }, { -5253, 10, -4 }, { -86, 10, -4 }, { -1525, 10, -4 }, { 7714, 10, -4 }, { -9742, 10, -4 }, { -17869, 10, -4 }, { -23696, 10, -4 }, { -12232, 10, -4 }, { 539, 10, -3 }, { -2287, 10, -4 }, { -20418, 10, -4 }, { -1399, 10, -3 }, { -30806, 10, -4 }, { 2459, 10, -4 }, { 6993, 10, -4 }, { 12552, 10, -4 }, { -10553, 10, -4 }, { 8648, 10, -4 }, { -14055, 10, -4 }, { 4427, 10, -4 }, { -14414, 10, -4 }, { -6209, 10, -4 }, { 311, 10, -3 }, { -935, 10, -4 }, { -3665, 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 "02694B4C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 61536, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3045, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10930396 42 18338220636869057480", "11045515 52 17684656424053495638", "12107183 9 17839186208692081153", "12553582 1 18052250700665664075", "12730499 353 18263373628221202419", "12788726 201 17181377993226975595", "13004483 165 17326612501361811786", "13533116 47 18412823561227423747", "13836976 161 18334010609843505878", "138480 1 18266737987198523171", "13955234 65 18409169913540925571", "14790565 3 17833554870653011977", "14863182 85 18410005529556521274", "15842332 3 18058746688846163505", "17492 89 18340200788011073379", "1813 80 17972315114267298011", "18681886 176 18410566323488925850", "19319366 153 18198898296348818839", "19591789 44 18122354741592452738", "20600515 1 17268910182543723376", "20645477 70 18334005078368636403", "21304303 94 18270132312964340230", "21452121 199 18045778988377969402", "2255824 54 18410855455922904394", "23366157 5 18335419024388752123", "23559900 14 18336819789496822571", "238 59 18337402615941763514", "23929065 36 16828670623467651304", "3060560 45 18261958556508828644", "3421961 26 18269546153113289003", "4409770 3 17472696304951426786", "46194498 28 17894912876238196607", "59682541 52 18122876830355571045", "6025842 7 18409443709274411743", "6443956 14 18192707834871840491", "7097593 13 18128251178076513771", "81228 2 17107348979599083770", "9709674 26 18335983069854408675", "9981440 41 18193831767974001161" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46634, 10, -2 }, { 869, 10, -2 }, { 577, 10, -2 }, { 121, 10, -2 }, { 1685, 10, -2 }, { 389, 10, -2 }, { -27, 10, -2 }, { -63, 10, -2 }, { -203, 10, -2 }, { -838, 10, -2 }, { -3, 10, -2 }, { -94, 10, -2 }, { -62, 10, -2 }, { -113, 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 { 982153, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 261, 10, 0 } } } } }, 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, 30, 35, 55, 22, 50, 52, 42, 53, 34, 54, 18, 24, 8, 60, 38, 49, 16, 57, 28, 48, 20, 45, 58, 32, 25, 59, 47, 19, 40, 9, 26, 15, 33, 11, 41, 51, 44, 56, 43, 14, 27, 46, 4, 29, 37, 39, 12, 31, 5, 10, 23, 2, 17, 36, 7, 3, 21, 13, 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 -0.57", "12 -0.11", "13 0.09", "14 0.54", "15 0.09", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 0.14", "23 -0.15", "24 -0.01", "3 -0.57", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.66", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "5 -0.54", "6 0.3", "7 0.3", "8 0.62", "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 { 8, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "5 2 15 21 23 24 rings", "6 13 16 17 18 19 20 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }