PC-Compounds ::= { { id { id cid 53029023 }, 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 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 11, 12, 13, 13, 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, 27, 27, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 10, 14, 31, 32, 7, 9, 10, 11, 12, 14, 16, 39, 12, 15, 10, 11, 33, 34, 14, 35, 36, 13, 17, 22, 23, 20, 37, 18, 19, 21, 38, 24, 26, 25, 27, 21, 40, 41, 29, 42, 30, 43, 28, 44, 28, 45, 46, 47, 48, 49, 50, 51, 52, 31, 53, 31, 54, 55, 56, 57 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 3745, 10, -4 }, { -24852, 10, -4 }, { 77653, 10, -4 }, { -1926, 10, -4 }, { 25787, 10, -4 }, { -37085, 10, -4 }, { 653, 10, -4 }, { 16862, 10, -4 }, { -13899, 10, -4 }, { 5769, 10, -4 }, { 27704, 10, -4 }, { 13633, 10, -4 }, { 40887, 10, -4 }, { -25747, 10, -4 }, { -1033, 10, -3 }, { -50066, 10, -4 }, { 15045, 10, -4 }, { -60861, 10, -4 }, { -52067, 10, -4 }, { -8677, 10, -4 }, { 4034, 10, -4 }, { 41651, 10, -4 }, { 52479, 10, -4 }, { -73658, 10, -4 }, { -64863, 10, -4 }, { -59041, 10, -4 }, { -40701, 10, -4 }, { -75659, 10, -4 }, { 54005, 10, -4 }, { 64834, 10, -4 }, { 65597, 10, -4 }, { 89098, 10, -4 }, { 12907, 10, -4 }, { 20628, 10, -4 }, { -12186, 10, -4 }, { -16017, 10, -4 }, { -20573, 10, -4 }, { 24988, 10, -4 }, { -36849, 10, -4 }, { -17348, 10, -4 }, { 5421, 10, -4 }, { 3281, 10, -3 }, { 52118, 10, -4 }, { -82184, 10, -4 }, { -66578, 10, -4 }, { -68237, 10, -4 }, { -51326, 10, -4 }, { -56236, 10, -4 }, { -44313, 10, -4 }, { -33475, 10, -4 }, { -3565, 10, -3 }, { -85622, 10, -4 }, { 54535, 10, -4 }, { 73436, 10, -4 }, { 90741, 10, -4 }, { 88544, 10, -4 }, { 97808, 10, -4 } }, y { { -19236, 10, -4 }, { -985, 10, -4 }, { -21065, 10, -4 }, { 3261, 10, -4 }, { 15692, 10, -4 }, { -5547, 10, -4 }, { 17175, 10, -4 }, { -3751, 10, -4 }, { -86, 10, -4 }, { -7364, 10, -4 }, { 3734, 10, -4 }, { 22525, 10, -4 }, { -281, 10, -3 }, { -2205, 10, -4 }, { 26024, 10, -4 }, { -8291, 10, -4 }, { 36264, 10, -4 }, { -435, 10, -4 }, { -18857, 10, -4 }, { 39587, 10, -4 }, { 44712, 10, -4 }, { -16671, 10, -4 }, { 4917, 10, -4 }, { -3144, 10, -4 }, { -21566, 10, -4 }, { 10944, 10, -4 }, { -27444, 10, -4 }, { -1371, 10, -3 }, { -22805, 10, -4 }, { -1217, 10, -4 }, { -15077, 10, -4 }, { -12567, 10, -4 }, { 2383, 10, -4 }, { -12827, 10, -4 }, { -9415, 10, -4 }, { 7699, 10, -4 }, { 22717, 10, -4 }, { 4052, 10, -3 }, { -2558, 10, -4 }, { 46092, 10, -4 }, { 55257, 10, -4 }, { -22968, 10, -4 }, { 15723, 10, -4 }, { 2867, 10, -4 }, { -29746, 10, -4 }, { 16786, 10, -4 }, { 17826, 10, -4 }, { 7221, 10, -4 }, { -37324, 10, -4 }, { -29303, 10, -4 }, { -22961, 10, -4 }, { -15819, 10, -4 }, { -33601, 10, -4 }, { 5376, 10, -4 }, { -7337, 10, -4 }, { -568, 10, -3 }, { -18992, 10, -4 } }, z { { 985, 10, -4 }, { -10504, 10, -4 }, { 4379, 10, -4 }, { 3188, 10, -4 }, { 583, 10, -4 }, { 9027, 10, -4 }, { 438, 10, -4 }, { -11219, 10, -4 }, { 10919, 10, -4 }, { -1697, 10, -4 }, { -3972, 10, -4 }, { -1378, 10, -4 }, { -1779, 10, -4 }, { 1669, 10, -4 }, { -396, 10, -4 }, { 4103, 10, -4 }, { -4198, 10, -4 }, { 8141, 10, -4 }, { -4779, 10, -4 }, { -3247, 10, -4 }, { -5218, 10, -4 }, { -414, 10, -4 }, { -1077, 10, -4 }, { 3297, 10, -4 }, { -9626, 10, -4 }, { 17658, 10, -4 }, { -9299, 10, -4 }, { -5587, 10, -4 }, { 1656, 10, -4 }, { 994, 10, -4 }, { 236, 10, -3 }, { 4995, 10, -4 }, { -19402, 10, -4 }, { -16021, 10, -4 }, { 16424, 10, -4 }, { 18335, 10, -4 }, { 973, 10, -4 }, { -547, 10, -3 }, { 18756, 10, -4 }, { -3916, 10, -4 }, { -7394, 10, -4 }, { -648, 10, -4 }, { -2185, 10, -4 }, { 6346, 10, -4 }, { -16574, 10, -4 }, { 18815, 10, -4 }, { 14042, 10, -4 }, { 27565, 10, -4 }, { -12394, 10, -4 }, { -129, 10, -3 }, { -179, 10, -2 }, { -9364, 10, -4 }, { 277, 10, -3 }, { 1421, 10, -4 }, { -4488, 10, -4 }, { 13494, 10, -4 }, { 6651, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0329289F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1413475, 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 { 45686, 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 16128651968582534546", "10050765 1 17977383837824299378", "10411042 1 18409728461090038828", "10670039 82 15936401222489277199", "10904742 90 9583518720164301662", "11297750 10 18336536171195359300", "11410812 94 16370994154366717974", "11672396 167 18268705177812795647", "12107183 9 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"openeye.com", release "2012.11.26" }, value fvec { { 62599, 10, -2 }, { 2158, 10, -2 }, { 403, 10, -2 }, { 98, 10, -2 }, { 693, 10, -2 }, { 507, 10, -2 }, { 12, 10, -2 }, { -2011, 10, -2 }, { 315, 10, -2 }, { 73, 10, -2 }, { -96, 10, -2 }, { -116, 10, -2 }, { -3, 10, -2 }, { -199, 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 { 1363686, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3371, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 44, 19, 48, 57, 2, 39, 6, 11, 17, 20, 43, 55, 63, 16, 54, 26, 62, 56, 37, 45, 29, 42, 33, 40, 60, 7, 59, 35, 49, 22, 51, 28, 46, 34, 41, 61, 4, 12, 52, 50, 36, 47, 25, 58, 3, 30, 9, 5, 23, 15, 18, 8, 53, 21, 14, 24, 10, 31, 38, 32, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 0.57", "11 0.3", "12 0.18", "13 0.09", "14 0.57", "15 -0.15", "16 0.12", "17 -0.15", "18 -0.14", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.28", "37 0.15", "38 0.15", "39 0.37", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.63", "52 0.15", "53 0.15", "54 0.15", "6 -0.55", "7 0.12", "8 0.12", "9 0.36" } }, { 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 { 64, 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 5 acceptor", "1 6 donor", "6 13 22 23 29 30 31 rings", "6 16 18 19 24 25 28 rings", "6 7 12 15 17 20 21 rings", "7 4 5 7 8 10 11 12 rings" } } }, count { heavy-atom 32, 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 9 } } }