PC-Compounds ::= { { id { id cid 69735845 }, 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 }, element { s, s, f, f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 10, 12, 14, 16, 23, 23, 23, 22, 29, 30, 48, 30, 12, 13, 13, 14, 12, 15, 17, 21, 31, 32, 20, 23, 19, 24, 25, 33, 19, 22, 28, 34, 27, 35, 36, 37, 38, 26, 26, 39, 27, 40, 41, 42, 43, 44, 45, 30, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 1693, 10, -3 }, { 7315, 10, -4 }, { -565, 10, -3 }, { 8972, 10, -4 }, { -3769, 10, -4 }, { -37285, 10, -4 }, { -41348, 10, -4 }, { -50491, 10, -4 }, { 32024, 10, -4 }, { 2315, 10, -3 }, { 23809, 10, -4 }, { 25054, 10, -4 }, { 30924, 10, -4 }, { 19878, 10, -4 }, { 13581, 10, -4 }, { -612, 10, -3 }, { 33059, 10, -4 }, { -21417, 10, -4 }, { -1095, 10, -3 }, { 12603, 10, -4 }, { 3803, 10, -3 }, { -27055, 10, -4 }, { 3486, 10, -4 }, { -11759, 10, -4 }, { 32081, 10, -4 }, { -22226, 10, -4 }, { 21853, 10, -4 }, { -26451, 10, -4 }, { -35036, 10, -4 }, { -43194, 10, -4 }, { 28879, 10, -4 }, { 16476, 10, -4 }, { 41108, 10, -4 }, { -6545, 10, -4 }, { 4729, 10, -4 }, { 43854, 10, -4 }, { 44961, 10, -4 }, { 30926, 10, -4 }, { -823, 10, -3 }, { 39285, 10, -4 }, { -2658, 10, -3 }, { 21094, 10, -4 }, { -37038, 10, -4 }, { -25244, 10, -4 }, { -21016, 10, -4 }, { -38208, 10, -4 }, { -24479, 10, -4 }, { -46567, 10, -4 } }, y { { -7666, 10, -4 }, { -43835, 10, -4 }, { 24047, 10, -4 }, { 8626, 10, -4 }, { 6598, 10, -4 }, { -4627, 10, -4 }, { 29985, 10, -4 }, { 17687, 10, -4 }, { -4539, 10, -4 }, { -21731, 10, -4 }, { 16306, 10, -4 }, { 1932, 10, -4 }, { -18103, 10, -4 }, { -3512, 10, -3 }, { 23026, 10, -4 }, { -32045, 10, -4 }, { 23471, 10, -4 }, { -17436, 10, -4 }, { -26651, 10, -4 }, { 36911, 10, -4 }, { -27338, 10, -4 }, { -13614, 10, -4 }, { 1569, 10, -3 }, { -28225, 10, -4 }, { 37357, 10, -4 }, { -19009, 10, -4 }, { 44077, 10, -4 }, { -11744, 10, -4 }, { 7407, 10, -4 }, { 18565, 10, -4 }, { -4137, 10, -3 }, { -34705, 10, -4 }, { 184, 10, -2 }, { -29601, 10, -4 }, { 42376, 10, -4 }, { -34693, 10, -4 }, { -21897, 10, -4 }, { -32669, 10, -4 }, { -32373, 10, -4 }, { 42937, 10, -4 }, { -16203, 10, -4 }, { 54889, 10, -4 }, { -1419, 10, -3 }, { -86, 10, -3 }, { -15705, 10, -4 }, { 586, 10, -3 }, { 10329, 10, -4 }, { 37445, 10, -4 } }, z { { 1418, 10, -3 }, { 193, 10, -3 }, { -17345, 10, -4 }, { -21941, 10, -4 }, { -4508, 10, -4 }, { 3161, 10, -4 }, { 11651, 10, -4 }, { -52, 10, -2 }, { -6572, 10, -4 }, { 6587, 10, -4 }, { 3289, 10, -4 }, { 2502, 10, -4 }, { -4213, 10, -4 }, { 11884, 10, -4 }, { -3403, 10, -4 }, { 2236, 10, -4 }, { 10883, 10, -4 }, { -9435, 10, -4 }, { -9686, 10, -4 }, { -2502, 10, -4 }, { -13292, 10, -4 }, { 2737, 10, -4 }, { -11639, 10, -4 }, { 14409, 10, -4 }, { 11783, 10, -4 }, { 1466, 10, -3 }, { 5092, 10, -4 }, { -2229, 10, -3 }, { 1048, 10, -3 }, { 4562, 10, -4 }, { 1193, 10, -3 }, { 2229, 10, -3 }, { 16154, 10, -4 }, { -19185, 10, -4 }, { -7617, 10, -4 }, { -7655, 10, -4 }, { -1979, 10, -3 }, { -19684, 10, -4 }, { 23818, 10, -4 }, { 17693, 10, -4 }, { 24211, 10, -4 }, { 5796, 10, -4 }, { -23644, 10, -4 }, { -22353, 10, -4 }, { -30934, 10, -4 }, { 20844, 10, -4 }, { 10079, 10, -4 }, { 7998, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042815A500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 677372, 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 { 4066, 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 { "10006869 2 17473540253298314511", "11370993 70 17978223086664251000", "12104220 1 17187277414698489440", "12156800 1 16103121106405712006", "12553582 1 18121207693540743206", "12633257 1 18263059111871413680", "12655364 131 17838855453002101424", "12788726 201 17905621995097295422", "13140716 1 18335413565184677706", "14178342 30 17975134554127752365", "14790565 3 18335150816729711684", "14955137 171 18122935065084069587", "17818456 19 17184183389193555944", "20567600 299 18267586801901548265", "20764821 26 18048283731822079954", "463206 1 16897342232365628765", "550186 7 17262736867589560524", "581034 39 18045228382108517764", "6287921 2 18047769374807061066", "9862522 239 17184458262689169574" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58067, 10, -2 }, { 722, 10, -2 }, { 644, 10, -2 }, { 166, 10, -2 }, { 2, 10, 0 }, { 52, 10, -2 }, { -48, 10, -2 }, { -627, 10, -2 }, { 102, 10, -2 }, { -11, 10, -1 }, { 91, 10, -2 }, { 4, 10, -1 }, { 19, 10, -2 }, { 48, 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 { 1227567, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3313, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 124, 97, 135, 30, 14, 70, 123, 23, 92, 26, 113, 139, 88, 83, 39, 53, 89, 33, 134, 21, 62, 19, 127, 11, 100, 72, 52, 81, 35, 79, 7, 32, 34, 71, 37, 129, 44, 95, 63, 138, 42, 78, 114, 65, 119, 121, 115, 99, 125, 31, 46, 66, 27, 136, 12, 10, 93, 96, 137, 49, 24, 102, 116, 73, 36, 80, 15, 58, 54, 75, 133, 28, 107, 25, 132, 108, 104, 56, 101, 117, 3, 8, 13, 69, 47, 140, 16, 112, 51, 68, 105, 57, 76, 130, 109, 2, 41, 17, 29, 9, 22, 90, 6, 103, 40, 86, 82, 74, 120, 18, 55, 122, 48, 50, 126, 94, 87, 5, 118, 61, 38, 60, 84, 110, 43, 85, 59, 106, 98, 77, 91, 67, 64, 128, 20, 45, 111, 131, 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 { "38", "1 -0.08", "10 -0.14", "11 0.05", "12 0.33", "13 0.05", "14 0.41", "15 -0.14", "16 0.1", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.33", "20 -0.15", "21 0.18", "22 0.08", "23 1.16", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "29 0.34", "3 -0.34", "30 0.66", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "48 0.5", "5 -0.34", "6 -0.36", "7 -0.65", "8 -0.57", "9 -0.57" } }, { 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 { "8", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 8 30 anion", "5 1 9 10 12 13 rings", "6 11 15 17 20 25 27 rings", "6 16 18 19 22 24 26 rings" } } }, count { heavy-atom 30, 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 } } }