PC-Compounds ::= { { id { id cid 20923188 }, 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 }, element { s, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 3, 4, 8, 12, 17, 28, 14, 16, 10, 14, 16, 21, 37, 19, 25, 11, 32, 33, 13, 18, 13, 17, 34, 15, 19, 22, 19, 20, 20, 35, 36, 23, 38, 39, 24, 40, 26, 27, 25, 41, 42, 29, 43, 30, 44, 45, 46, 47, 31, 48, 31, 49, 50 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -27075, 10, -4 }, { -2519, 10, -3 }, { -23374, 10, -4 }, { -36537, 10, -4 }, { 20698, 10, -4 }, { 43133, 10, -4 }, { 30275, 10, -4 }, { -32783, 10, -4 }, { 49152, 10, -4 }, { 24962, 10, -4 }, { 116, 10, -2 }, { -12522, 10, -4 }, { -125, 10, -4 }, { 27527, 10, -4 }, { 34753, 10, -4 }, { 38643, 10, -4 }, { -13193, 10, -4 }, { 10925, 10, -4 }, { 41402, 10, -4 }, { -1469, 10, -4 }, { -24413, 10, -4 }, { 35812, 10, -4 }, { -32599, 10, -4 }, { 43772, 10, -4 }, { 50117, 10, -4 }, { -36709, 10, -4 }, { -36092, 10, -4 }, { -24889, 10, -4 }, { -44309, 10, -4 }, { -43692, 10, -4 }, { -478, 10, -2 }, { 24055, 10, -4 }, { 32119, 10, -4 }, { 576, 10, -4 }, { 19989, 10, -4 }, { -1191, 10, -4 }, { -39326, 10, -4 }, { -1797, 10, -3 }, { -17745, 10, -4 }, { 30758, 10, -4 }, { 45046, 10, -4 }, { 56354, 10, -4 }, { -34069, 10, -4 }, { -32969, 10, -4 }, { -35283, 10, -4 }, { -19973, 10, -4 }, { -20544, 10, -4 }, { -47513, 10, -4 }, { -46417, 10, -4 }, { -5372, 10, -3 } }, y { { -17091, 10, -4 }, { -31336, 10, -4 }, { -11585, 10, -4 }, { -28138, 10, -4 }, { 6467, 10, -4 }, { -13851, 10, -4 }, { -7554, 10, -4 }, { -4407, 10, -4 }, { 14515, 10, -4 }, { -20418, 10, -4 }, { -23279, 10, -4 }, { -22085, 10, -4 }, { -19404, 10, -4 }, { 428, 10, -3 }, { 14588, 10, -4 }, { -5774, 10, -4 }, { -28641, 10, -4 }, { -29834, 10, -4 }, { 8514, 10, -4 }, { -32515, 10, -4 }, { 7461, 10, -4 }, { 28181, 10, -4 }, { 19755, 10, -4 }, { 35081, 10, -4 }, { 27926, 10, -4 }, { 27932, 10, -4 }, { 22985, 10, -4 }, { -38074, 10, -4 }, { 39339, 10, -4 }, { 34393, 10, -4 }, { 42569, 10, -4 }, { -20586, 10, -4 }, { -28256, 10, -4 }, { -14295, 10, -4 }, { -32905, 10, -4 }, { -37631, 10, -4 }, { -6789, 10, -4 }, { 9337, 10, -4 }, { 5504, 10, -4 }, { 33363, 10, -4 }, { 45827, 10, -4 }, { 33099, 10, -4 }, { 25508, 10, -4 }, { 16683, 10, -4 }, { -39405, 10, -4 }, { -32038, 10, -4 }, { -48091, 10, -4 }, { 45703, 10, -4 }, { 36907, 10, -4 }, { 51449, 10, -4 } }, z { { -13282, 10, -4 }, { 13202, 10, -4 }, { -26245, 10, -4 }, { -12639, 10, -4 }, { -22887, 10, -4 }, { 12246, 10, -4 }, { -6497, 10, -4 }, { -3364, 10, -4 }, { 13828, 10, -4 }, { -10535, 10, -4 }, { -4276, 10, -4 }, { -4961, 10, -4 }, { -10767, 10, -4 }, { -13057, 10, -4 }, { -5667, 10, -4 }, { 4336, 10, -4 }, { 7333, 10, -4 }, { 8017, 10, -4 }, { 475, 10, -3 }, { 13822, 10, -4 }, { -1095, 10, -4 }, { -7421, 10, -4 }, { 1693, 10, -4 }, { 1735, 10, -4 }, { 11995, 10, -4 }, { -8836, 10, -4 }, { 14806, 10, -4 }, { 25768, 10, -4 }, { -625, 10, -3 }, { 1739, 10, -3 }, { 6861, 10, -4 }, { -21464, 10, -4 }, { -7775, 10, -4 }, { -20328, 10, -4 }, { 13167, 10, -4 }, { 23379, 10, -4 }, { 4197, 10, -4 }, { -9763, 10, -4 }, { 7387, 10, -4 }, { -15479, 10, -4 }, { 941, 10, -4 }, { 19222, 10, -4 }, { -19095, 10, -4 }, { 2309, 10, -3 }, { 28947, 10, -4 }, { 33475, 10, -4 }, { 24884, 10, -4 }, { -14447, 10, -4 }, { 27598, 10, -4 }, { 8873, 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 "013F433400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 743559, 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 { 55957, 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 { "10670039 82 18123202452948117684", "10675989 125 18055070956581344992", "10928967 22 13045957805871767488", "10937287 8 18342174415118300653", "12107183 9 18265597811558990834", "12788726 201 18196092372402129285", "12925494 130 17688036310667686721", "13965767 371 17968933085620168660", "14251764 38 18412259571285002056", "14674994 50 12960149492252779988", "150020 26 17246402080211968029", "15142526 21 18264491681254365977", "15320291 9 18341327889786826152", "16067690 210 17402016369230003912", "16112460 7 18337660937335590468", "21458453 9 17900583118169913657", "21716022 299 13539079752124723135", "23398203 216 18338247028351529657", "23558518 356 18409164432862027319", "24180151 46 17241898785823019931", "376196 1 18270116786784067999", "4616759 239 16741406724031416712", "46194498 28 12171905358882886353", "469060 322 17831605405965994099", "57527585 21 18270959184262757567", "5951187 136 17413597147042627893", "6036956 94 17977097191274980757", "653340 110 18264781011093407649", "7288768 16 18334011683769731731", "9777508 108 18116736061608353291", "9981440 41 18339068410555284514" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59753, 10, -2 }, { 1122, 10, -2 }, { 664, 10, -2 }, { 197, 10, -2 }, { 241, 10, -2 }, { 121, 10, -2 }, { 3, 10, -2 }, { 145, 10, -1 }, { 248, 10, -2 }, { -557, 10, -2 }, { 251, 10, -2 }, { -89, 10, -2 }, { -1, 10, 0 }, { -11, 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 { 1298731, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3276, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 128, 115, 113, 42, 92, 32, 108, 44, 55, 111, 100, 131, 85, 106, 43, 9, 64, 48, 76, 13, 74, 83, 125, 68, 96, 86, 61, 50, 47, 67, 84, 88, 137, 90, 65, 53, 94, 69, 11, 6, 51, 124, 81, 87, 66, 22, 118, 41, 120, 62, 37, 102, 16, 95, 26, 54, 114, 127, 104, 36, 14, 116, 39, 63, 24, 34, 57, 77, 130, 117, 135, 59, 45, 89, 56, 107, 93, 33, 52, 122, 132, 28, 82, 30, 73, 4, 101, 38, 119, 15, 91, 105, 18, 2, 121, 46, 97, 75, 21, 78, 40, 123, 58, 17, 12, 103, 23, 70, 20, 134, 19, 60, 129, 99, 3, 98, 35, 49, 136, 126, 5, 109, 72, 31, 112, 79, 27, 110, 25, 10, 80, 71, 133, 8, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 1.45", "10 0.44", "11 -0.14", "12 -0.01", "13 -0.15", "14 0.54", "15 0.09", "16 0.54", "17 0.08", "18 -0.15", "19 0.4", "2 -0.36", "20 -0.15", "21 0.5", "22 -0.15", "23 -0.14", "24 -0.15", "25 0.16", "26 -0.15", "27 -0.15", "28 0.28", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.42", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.57", "7 -0.42", "8 -0.91", "9 -0.62" } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 acceptor", "5 7 14 15 16 19 rings", "6 11 12 13 17 18 20 rings", "6 23 26 27 29 30 31 rings", "6 9 15 19 22 24 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 1 } } }