PC-Compounds ::= { { id { id cid 24982824 }, 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, 56, 57, 58, 59, 60, 61 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 30, 30, 31, 32, 33, 33, 33 }, aid2 { 14, 21, 13, 31, 33, 6, 7, 8, 9, 10, 13, 9, 34, 35, 10, 36, 37, 11, 12, 38, 39, 40, 41, 42, 15, 17, 16, 18, 14, 19, 22, 43, 23, 44, 24, 45, 25, 46, 20, 26, 21, 29, 30, 27, 47, 28, 48, 27, 49, 28, 50, 51, 52, 53, 54, 55, 31, 56, 32, 57, 32, 58, 59, 60, 61 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 32258, 10, -4 }, { 17306, 10, -4 }, { 78221, 10, -4 }, { -2133, 10, -3 }, { 4211, 10, -4 }, { -8989, 10, -4 }, { -19624, 10, -4 }, { -32597, 10, -4 }, { 2826, 10, -4 }, { -8113, 10, -4 }, { -44168, 10, -4 }, { -37118, 10, -4 }, { 16146, 10, -4 }, { 28504, 10, -4 }, { -54176, 10, -4 }, { -42781, 10, -4 }, { -44771, 10, -4 }, { -35605, 10, -4 }, { 37504, 10, -4 }, { 47521, 10, -4 }, { 43836, 10, -4 }, { -64787, 10, -4 }, { -46931, 10, -4 }, { -5538, 10, -3 }, { -39754, 10, -4 }, { 36873, 10, -4 }, { -65388, 10, -4 }, { -45417, 10, -4 }, { 59278, 10, -4 }, { 51086, 10, -4 }, { 66784, 10, -4 }, { 62739, 10, -4 }, { 81839, 10, -4 }, { -6615, 10, -4 }, { -9978, 10, -4 }, { -28286, 10, -4 }, { -1753, 10, -3 }, { -29226, 10, -4 }, { 1359, 10, -4 }, { 1186, 10, -3 }, { -6636, 10, -4 }, { -1042, 10, -3 }, { -54, 10, -1 }, { -4403, 10, -3 }, { -37148, 10, -4 }, { -31385, 10, -4 }, { -72556, 10, -4 }, { -51347, 10, -4 }, { -55865, 10, -4 }, { -38612, 10, -4 }, { 26554, 10, -4 }, { 42551, 10, -4 }, { 41048, 10, -4 }, { -73646, 10, -4 }, { -48658, 10, -4 }, { 61949, 10, -4 }, { 47883, 10, -4 }, { 68723, 10, -4 }, { 91151, 10, -4 }, { 83941, 10, -4 }, { 74367, 10, -4 } }, y { { 3345, 10, -4 }, { 32378, 10, -4 }, { -15432, 10, -4 }, { 1382, 10, -4 }, { 13013, 10, -4 }, { -5217, 10, -4 }, { 15985, 10, -4 }, { -245, 10, -3 }, { -1541, 10, -4 }, { 20038, 10, -4 }, { 7387, 10, -4 }, { -16765, 10, -4 }, { 20173, 10, -4 }, { 12675, 10, -4 }, { 5506, 10, -4 }, { -24185, 10, -4 }, { 18282, 10, -4 }, { -22467, 10, -4 }, { 13218, 10, -4 }, { 3574, 10, -4 }, { -2216, 10, -4 }, { 14522, 10, -4 }, { -37306, 10, -4 }, { 27299, 10, -4 }, { -35589, 10, -4 }, { 22065, 10, -4 }, { 25417, 10, -4 }, { -43008, 10, -4 }, { -896, 10, -4 }, { -12261, 10, -4 }, { -10991, 10, -4 }, { -16557, 10, -4 }, { -9379, 10, -4 }, { -2301, 10, -4 }, { -16127, 10, -4 }, { 21226, 10, -4 }, { 19782, 10, -4 }, { -212, 10, -3 }, { -5514, 10, -4 }, { -6107, 10, -4 }, { 30879, 10, -4 }, { 17482, 10, -4 }, { -269, 10, -3 }, { -19859, 10, -4 }, { 19834, 10, -4 }, { -16926, 10, -4 }, { 13091, 10, -4 }, { -43081, 10, -4 }, { 35767, 10, -4 }, { -4002, 10, -3 }, { 24852, 10, -4 }, { 31244, 10, -4 }, { 17169, 10, -4 }, { 3244, 10, -3 }, { -53221, 10, -4 }, { 3767, 10, -4 }, { -16526, 10, -4 }, { -24379, 10, -4 }, { -14101, 10, -4 }, { 1305, 10, -4 }, { -11313, 10, -4 } }, z { { 13939, 10, -4 }, { 8444, 10, -4 }, { -8757, 10, -4 }, { 2875, 10, -4 }, { 8602, 10, -4 }, { -1624, 10, -4 }, { 2914, 10, -4 }, { -5623, 10, -4 }, { 738, 10, -3 }, { 12106, 10, -4 }, { -4699, 10, -4 }, { -3145, 10, -4 }, { 7419, 10, -4 }, { 4805, 10, -4 }, { 4834, 10, -4 }, { -13512, 10, -4 }, { -13387, 10, -4 }, { 9493, 10, -4 }, { -5587, 10, -4 }, { -2714, 10, -4 }, { 9386, 10, -4 }, { 5679, 10, -4 }, { -11238, 10, -4 }, { -12541, 10, -4 }, { 11768, 10, -4 }, { -17383, 10, -4 }, { -3009, 10, -4 }, { 1401, 10, -4 }, { -8993, 10, -4 }, { 15774, 10, -4 }, { -2809, 10, -4 }, { 9352, 10, -4 }, { -21148, 10, -4 }, { -11948, 10, -4 }, { -1498, 10, -4 }, { 7073, 10, -4 }, { -7171, 10, -4 }, { -16109, 10, -4 }, { 17496, 10, -4 }, { 3287, 10, -4 }, { 11666, 10, -4 }, { 22524, 10, -4 }, { 11934, 10, -4 }, { -23403, 10, -4 }, { -20974, 10, -4 }, { 17832, 10, -4 }, { 13132, 10, -4 }, { -19308, 10, -4 }, { -19324, 10, -4 }, { 21617, 10, -4 }, { -19757, 10, -4 }, { -15556, 10, -4 }, { -26241, 10, -4 }, { -2347, 10, -4 }, { 3174, 10, -4 }, { -18394, 10, -4 }, { 25205, 10, -4 }, { 1397, 10, -3 }, { -24448, 10, -4 }, { -19958, 10, -4 }, { -28919, 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 "017D352800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1034743, 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 { 45776, 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 { "10050765 1 18267861855897487121", "10119406 146 18129948867011108487", "10165383 225 18337390428048865229", "10369192 42 14418138379176465907", "10391435 84 18273207600338376354", "11136131 41 17334233230099102481", "11443803 9 15338012850354359971", "11524674 6 17775279452926750655", "117089 54 18268155429702585998", "11796584 16 18412262826885965174", "11991303 11 18259976064667268901", "12643181 29 18342453721094497554", "13540713 4 18128520751746775113", "13690498 29 18334857272768194575", "13761468 95 17533205368024064629", "13782708 43 17844525720381848175", "14118638 360 18196930200072798325", "14150022 121 10665228130017399367", "14294032 229 17981051803682244896", "14347332 77 18195799885656961079", "14420673 8 18342741827643073111", "15064986 266 18114753732406065539", "15082195 135 17752479025930014797", "15183329 4 18335980861645229684", "15230672 131 18262514788811788506", 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18113901542359874131", "58902169 19 17676493822255299838", "59755656 215 18270960124987026252", "59755656 520 18409719652913552413", "613672 6 17489315174187049788", "6371009 1 10087628312893614003", "6698420 124 18201157668691579081" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65155, 10, -2 }, { 2121, 10, -2 }, { 425, 10, -2 }, { 152, 10, -2 }, { 2463, 10, -2 }, { 311, 10, -2 }, { 31, 10, -2 }, { 568, 10, -2 }, { 664, 10, -2 }, { -832, 10, -2 }, { 24, 10, -2 }, { 138, 10, -2 }, { 1, 10, -1 }, { 31, 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 { 1431227, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 352, 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, 41, 52, 29, 40, 6, 9, 28, 5, 32, 57, 48, 12, 19, 22, 30, 42, 10, 13, 49, 35, 46, 53, 38, 62, 20, 7, 59, 24, 17, 56, 36, 58, 26, 39, 47, 18, 11, 60, 34, 43, 25, 16, 31, 8, 50, 27, 37, 51, 54, 45, 23, 55, 33, 15, 21, 44, 3, 14, 61, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.28", "10 0.3", "11 -0.14", "12 -0.14", "13 0.71", "14 0.05", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.18", "2 -0.57", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 -0.15", "33 0.28", "4 -0.81", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.27", "7 0.27", "8 0.56", "9 0.3" } }, { 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 { 72, 10, -1 } }, { 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 3 acceptor", "1 4 cation", "5 1 14 19 20 21 rings", "6 11 15 17 22 24 27 rings", "6 12 16 18 23 25 28 rings", "6 20 21 29 30 31 32 rings", "6 4 5 6 7 9 10 rings" } } }, count { heavy-atom 33, 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 1 } } }