PC-Compounds ::= { { id { id cid 19792043 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { br, n, n, n, n, n, n, n, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31 }, aid2 { 27, 12, 15, 40, 14, 15, 14, 25, 7, 30, 8, 30, 8, 55, 10, 11, 32, 33, 14, 34, 35, 23, 36, 37, 13, 38, 39, 19, 20, 18, 17, 21, 22, 24, 26, 25, 27, 21, 41, 22, 42, 43, 44, 45, 46, 47, 28, 30, 48, 29, 49, 50, 51, 31, 52, 31, 53, 54 }, order { single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -31317, 10, -4 }, { -26621, 10, -4 }, { -29976, 10, -4 }, { -44521, 10, -4 }, { 24964, 10, -4 }, { 16396, 10, -4 }, { 13614, 10, -4 }, { 818, 10, -3 }, { -21199, 10, -4 }, { -33281, 10, -4 }, { -18638, 10, -4 }, { -1775, 10, -3 }, { -3919, 10, -4 }, { -36118, 10, -4 }, { -32738, 10, -4 }, { 21747, 10, -4 }, { 35061, 10, -4 }, { -4117, 10, -3 }, { 1714, 10, -4 }, { 3281, 10, -4 }, { 14547, 10, -4 }, { 16113, 10, -4 }, { -6894, 10, -4 }, { 3722, 10, -3 }, { -46835, 10, -4 }, { 4589, 10, -3 }, { -44188, 10, -4 }, { 50209, 10, -4 }, { 58879, 10, -4 }, { 2631, 10, -3 }, { 61039, 10, -4 }, { -12297, 10, -4 }, { -22878, 10, -4 }, { -31538, 10, -4 }, { -4217, 10, -3 }, { -1663, 10, -3 }, { -27577, 10, -4 }, { -21562, 10, -4 }, { -17137, 10, -4 }, { -26074, 10, -4 }, { -3625, 10, -4 }, { -988, 10, -4 }, { 18804, 10, -4 }, { 21585, 10, -4 }, { -861, 10, -3 }, { -5427, 10, -4 }, { 2341, 10, -4 }, { -53607, 10, -4 }, { 44412, 10, -4 }, { -54022, 10, -4 }, { -441, 10, -2 }, { 52116, 10, -4 }, { 67312, 10, -4 }, { 71152, 10, -4 }, { 939, 10, -3 } }, y { { 27403, 10, -4 }, { 24139, 10, -4 }, { 795, 10, -4 }, { -11065, 10, -4 }, { -24071, 10, -4 }, { -6137, 10, -4 }, { -26626, 10, -4 }, { -16287, 10, -4 }, { -3044, 10, -3 }, { -2311, 10, -3 }, { -43625, 10, -4 }, { 24698, 10, -4 }, { 20399, 10, -4 }, { -10261, 10, -4 }, { 12112, 10, -4 }, { 12431, 10, -4 }, { 8307, 10, -4 }, { 1263, 10, -3 }, { 2522, 10, -3 }, { 11595, 10, -4 }, { 21235, 10, -4 }, { 7611, 10, -4 }, { -51155, 10, -4 }, { -2977, 10, -4 }, { 615, 10, -4 }, { 15933, 10, -4 }, { 2512, 10, -3 }, { -6637, 10, -4 }, { 12272, 10, -4 }, { -11111, 10, -4 }, { 988, 10, -4 }, { -24057, 10, -4 }, { -32401, 10, -4 }, { -20875, 10, -4 }, { -29518, 10, -4 }, { -41697, 10, -4 }, { -4995, 10, -3 }, { 1879, 10, -3 }, { 35044, 10, -4 }, { 31715, 10, -4 }, { 32202, 10, -4 }, { 776, 10, -3 }, { 25117, 10, -4 }, { 735, 10, -4 }, { -53289, 10, -4 }, { -60677, 10, -4 }, { -45357, 10, -4 }, { -94, 10, -4 }, { 24765, 10, -4 }, { 24601, 10, -4 }, { 34162, 10, -4 }, { -15377, 10, -4 }, { 18209, 10, -4 }, { -1856, 10, -4 }, { -35847, 10, -4 } }, z { { -30123, 10, -4 }, { 7007, 10, -4 }, { 9501, 10, -4 }, { -5616, 10, -4 }, { -6922, 10, -4 }, { -17773, 10, -4 }, { -1358, 10, -3 }, { -20154, 10, -4 }, { 6357, 10, -4 }, { 12228, 10, -4 }, { 13655, 10, -4 }, { 18167, 10, -4 }, { 14128, 10, -4 }, { 4875, 10, -4 }, { 2691, 10, -4 }, { 6648, 10, -4 }, { 2777, 10, -4 }, { -8221, 10, -4 }, { 2312, 10, -4 }, { 22203, 10, -4 }, { -1427, 10, -4 }, { 18463, 10, -4 }, { 7609, 10, -4 }, { -5132, 10, -4 }, { -11963, 10, -4 }, { 7154, 10, -4 }, { -15692, 10, -4 }, { -8664, 10, -4 }, { 3623, 10, -4 }, { -9846, 10, -4 }, { -4285, 10, -4 }, { 7021, 10, -4 }, { -431, 10, -3 }, { 22823, 10, -4 }, { 11766, 10, -4 }, { 24257, 10, -4 }, { 13139, 10, -4 }, { 26587, 10, -4 }, { 21755, 10, -4 }, { 295, 10, -4 }, { -4074, 10, -4 }, { 3143, 10, -3 }, { -10651, 10, -4 }, { 2487, 10, -3 }, { -2989, 10, -4 }, { 12802, 10, -4 }, { 8522, 10, -4 }, { -20417, 10, -4 }, { 13326, 10, -4 }, { -20485, 10, -4 }, { -9554, 10, -4 }, { -14849, 10, -4 }, { 7029, 10, -4 }, { -704, 10, -3 }, { -1366, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "012E00AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 82611, 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 { 50883, 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 { "10675989 125 17759795953811778441", "108634 29 18272102599384219542", "11135609 12 18337969989975270097", "11434127 23 18341613702764154828", "11828532 37 17320991162788623699", "12156800 1 14394685924936892131", "13402501 40 18271813479207414395", "14251757 17 18409449155081797067", "14251757 5 18335138755944378651", "14725015 67 18121774195501242867", "14787075 74 17203607090979460400", "16067689 391 17126240908816298414", "16067689 68 17315322970214443488", "16993438 75 18271242836688218511", "17627616 140 18262512589820435075", "19958102 18 18334285474670089718", "20764821 26 18340487768618873587", "21033650 10 17024603178840876636", "22393880 68 18187634829971768016", "23559900 14 18201427095293637233", "25019877 29 13984958294562297497", "3493558 16 16740310514689334108", "35225 105 17825918641838810799", "46194498 28 18261669380677141237", "463206 1 17774430720139087311", "469060 322 17605866752948361555", "508706 21 18338229500542417567", "57527295 17 17844504645098763317" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60904, 10, -2 }, { 1123, 10, -2 }, { 495, 10, -2 }, { 216, 10, -2 }, { 865, 10, -2 }, { 684, 10, -2 }, { 54, 10, -2 }, { -326, 10, -2 }, { 325, 10, -2 }, { -488, 10, -2 }, { -5, 10, -1 }, { -115, 10, -2 }, { -107, 10, -2 }, { 307, 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 { 1301596, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 345, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 5, 35, 24, 71, 78, 47, 77, 34, 57, 80, 12, 42, 63, 67, 56, 32, 17, 62, 29, 44, 76, 38, 81, 55, 41, 69, 6, 50, 31, 66, 59, 9, 65, 22, 48, 64, 74, 70, 73, 18, 23, 10, 19, 49, 4, 68, 26, 43, 39, 82, 36, 75, 83, 72, 46, 53, 7, 37, 30, 61, 15, 54, 14, 51, 2, 79, 21, 40, 52, 25, 33, 60, 8, 28, 13, 16, 20, 58, 45, 27, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.23", "10 0.14", "12 0.51", "13 -0.14", "14 0.48", "15 0.41", "18 -0.14", "19 -0.15", "2 -0.87", "20 -0.15", "21 -0.15", "22 -0.15", "24 0.05", "25 0.16", "26 -0.15", "27 0.37", "28 -0.15", "29 -0.15", "3 -0.62", "30 0.46", "31 -0.15", "4 -0.62", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.71", "52 0.15", "53 0.15", "54 0.15", "55 0.27", "6 -0.23", "7 0.57", "8 -0.42" } }, { 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 { 9, 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 { "10", "1 1 hydrophobe", "1 2 donor", "1 23 hydrophobe", "3 2 3 15 cation", "3 3 4 14 cation", "3 5 6 30 cation", "5 5 6 7 8 30 rings", "6 13 16 19 20 21 22 rings", "6 17 24 26 28 29 31 rings", "6 3 4 14 15 18 25 rings" } } }, count { heavy-atom 31, 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 12 } } }