PC-Compounds ::= { { id { id cid 28693 }, 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 }, element { 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 23, 24, 23, 7, 11, 17, 16, 19, 22, 15, 23, 49, 7, 8, 12, 31, 10, 32, 9, 33, 34, 11, 15, 35, 14, 36, 37, 38, 39, 13, 18, 14, 16, 19, 40, 41, 20, 42, 43, 44, 21, 45, 46, 21, 47, 48, 50, 51, 52, 25, 53, 54, 26, 27, 28, 55, 29, 56, 30, 57, 30, 58, 59 }, 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, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 12, bottom 8, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 3, top 6, bottom 10, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 15, bottom 11, below 35, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 40241, 10, -4 }, { 32836, 10, -4 }, { -23743, 10, -4 }, { -58362, 10, -4 }, { 21428, 10, -4 }, { -18828, 10, -4 }, { -29709, 10, -4 }, { -647, 10, -3 }, { -1096, 10, -4 }, { -42861, 10, -4 }, { -12153, 10, -4 }, { -24803, 10, -4 }, { -38522, 10, -4 }, { -47641, 10, -4 }, { 10768, 10, -4 }, { -45206, 10, -4 }, { -3333, 10, -3 }, { -17964, 10, -4 }, { -59936, 10, -4 }, { -38534, 10, -4 }, { -24734, 10, -4 }, { -69093, 10, -4 }, { 31636, 10, -4 }, { 513, 10, -2 }, { 59699, 10, -4 }, { 56958, 10, -4 }, { 70145, 10, -4 }, { 64764, 10, -4 }, { 77951, 10, -4 }, { 75259, 10, -4 }, { -15734, 10, -4 }, { -32629, 10, -4 }, { 1323, 10, -4 }, { -9003, 10, -4 }, { 2355, 10, -4 }, { -50801, 10, -4 }, { -40922, 10, -4 }, { -7939, 10, -4 }, { -15264, 10, -4 }, { 14479, 10, -4 }, { 7899, 10, -4 }, { -28397, 10, -4 }, { -41119, 10, -4 }, { -38064, 10, -4 }, { -7247, 10, -4 }, { -69612, 10, -4 }, { -43631, 10, -4 }, { -19107, 10, -4 }, { 21578, 10, -4 }, { -78454, 10, -4 }, { -69981, 10, -4 }, { -66644, 10, -4 }, { 47593, 10, -4 }, { 57276, 10, -4 }, { 48793, 10, -4 }, { 72315, 10, -4 }, { 62665, 10, -4 }, { 8612, 10, -3 }, { 81334, 10, -4 } }, y { { 749, 10, -3 }, { 27281, 10, -4 }, { 2989, 10, -3 }, { -1933, 10, -3 }, { 16807, 10, -4 }, { 534, 10, -3 }, { 16873, 10, -4 }, { 8714, 10, -4 }, { 22584, 10, -4 }, { 13647, 10, -4 }, { 33137, 10, -4 }, { -8245, 10, -4 }, { -9827, 10, -4 }, { -144, 10, -4 }, { 26223, 10, -4 }, { -21734, 10, -4 }, { 40963, 10, -4 }, { -19654, 10, -4 }, { -6265, 10, -4 }, { -33077, 10, -4 }, { -31757, 10, -4 }, { -29012, 10, -4 }, { 18058, 10, -4 }, { 7559, 10, -4 }, { -464, 10, -3 }, { -16367, 10, -4 }, { -4108, 10, -4 }, { -27707, 10, -4 }, { -1545, 10, -3 }, { -2725, 10, -3 }, { 4866, 10, -4 }, { 1738, 10, -3 }, { 1207, 10, -4 }, { 8273, 10, -4 }, { 22304, 10, -4 }, { 20733, 10, -4 }, { 14492, 10, -4 }, { 42776, 10, -4 }, { 34259, 10, -4 }, { 36227, 10, -4 }, { 26239, 10, -4 }, { 50502, 10, -4 }, { 39903, 10, -4 }, { 4178, 10, -3 }, { -19366, 10, -4 }, { -25, 10, -2 }, { -42487, 10, -4 }, { -40394, 10, -4 }, { 8679, 10, -4 }, { -24357, 10, -4 }, { -3243, 10, -3 }, { -37343, 10, -4 }, { 7633, 10, -4 }, { 16636, 10, -4 }, { -16841, 10, -4 }, { 5024, 10, -4 }, { -36897, 10, -4 }, { -15097, 10, -4 }, { -36081, 10, -4 } }, z { { -2138, 10, -4 }, { 6861, 10, -4 }, { 4312, 10, -4 }, { 2022, 10, -4 }, { -1044, 10, -3 }, { 1783, 10, -4 }, { 416, 10, -4 }, { -6667, 10, -4 }, { -3073, 10, -4 }, { 8505, 10, -4 }, { -4193, 10, -4 }, { -1492, 10, -4 }, { 84, 10, -3 }, { 5484, 10, -4 }, { -11996, 10, -4 }, { -1298, 10, -4 }, { 3704, 10, -4 }, { -5894, 10, -4 }, { 6179, 10, -4 }, { -5897, 10, -4 }, { -811, 10, -3 }, { 1328, 10, -4 }, { -1138, 10, -4 }, { 696, 10, -3 }, { 4552, 10, -4 }, { 11501, 10, -4 }, { -4611, 10, -4 }, { 9261, 10, -4 }, { -685, 10, -3 }, { 86, 10, -4 }, { 12332, 10, -4 }, { -102, 10, -2 }, { -493, 10, -3 }, { -17345, 10, -4 }, { 7365, 10, -4 }, { 5898, 10, -4 }, { 19269, 10, -4 }, { -1051, 10, -4 }, { -1467, 10, -3 }, { -9495, 10, -4 }, { -2257, 10, -3 }, { 5917, 10, -4 }, { 11317, 10, -4 }, { -6145, 10, -4 }, { -7646, 10, -4 }, { 9217, 10, -4 }, { -7616, 10, -4 }, { -11591, 10, -4 }, { -16528, 10, -4 }, { 4514, 10, -4 }, { -9015, 10, -4 }, { 7965, 10, -4 }, { 17287, 10, -4 }, { 5451, 10, -4 }, { 18654, 10, -4 }, { -10084, 10, -4 }, { 14656, 10, -4 }, { -13998, 10, -4 }, { -166, 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 "0000701500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 680843, 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 { 45909, 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 18410575093934651868", "10319926 262 18272644619967191344", "10622 236 18334573572876904196", "10939801 23 18341050839495634092", "11524674 6 17274816931023060558", "117089 54 17972048186456147979", "11756154 67 18409731729855258084", "11991303 11 16373794528029459396", "12107183 9 18411990139328641545", "12422481 6 17775566455574071566", "13008946 267 17044578938633518561", "13008946 335 17697051240821181281", "13165053 103 18272921710209717295", "13533116 47 18336546148319264456", "1361 87 17313678155794074058", "13690498 29 18041277665431730956", "13692115 46 17608093066078297612", "13782708 43 18130782361270518920", "13911987 19 14851605470802547512", "14347332 77 18334855017773162156", "14420673 8 18411421700158725474", "14866123 147 18411420579509754561", "14950920 106 17989488524205769664", "15001296 14 18042957860658457002", "15042514 8 18411136935353552501", "15230672 131 18050003290941382842", "15361156 5 17822868476725261100", "15728490 51 18410572925407865716", "15728490 83 18119254115040388195", "16120349 21 18341057332573763857", "16728300 4 18339922727301384863", "19053607 189 9294990359947166734", "208703 8 18334852852751040107", "20982279 24 17822308919917655259", "21033648 29 15482410697963746657", "229767 44 18343581854374233294", "23522609 53 17972914426348167324", "3504750 166 18343582971666512559", "397830 11 18201143418032178400", "44880168 125 17560514020222739326", "474113 269 18341885351588921991", "484985 159 18335130952279010709", "5104073 3 18131349709408297048", "513202 73 18334580131329076761", "559249 180 18408041810479545877", "563151 74 15195292997261047876", "56633871 153 18411417336339765622", "6201320 77 17026584769957565211", "6712543 237 16559037111788073671", "7970288 3 18264486363578918674", "8863177 126 18413385433043833664", "9896288 288 18198910210446102009" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5907, 10, -1 }, { 209, 10, -1 }, { 504, 10, -2 }, { 95, 10, -2 }, { 3524, 10, -2 }, { 13, 10, -1 }, { -1, 10, -2 }, { -2007, 10, -2 }, { 323, 10, -2 }, { -373, 10, -2 }, { -36, 10, -2 }, { 49, 10, -2 }, { 0, 10, 0 }, { -135, 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 { 1287155, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3207, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 26, 33, 32, 18, 16, 23, 65, 41, 106, 34, 92, 6, 74, 89, 73, 42, 24, 97, 56, 102, 54, 93, 105, 40, 2, 39, 64, 4, 30, 110, 62, 91, 112, 22, 119, 47, 19, 17, 69, 36, 35, 7, 101, 79, 66, 14, 52, 45, 21, 3, 111, 77, 113, 96, 81, 58, 49, 95, 109, 48, 88, 13, 44, 104, 100, 27, 90, 71, 68, 46, 12, 43, 76, 72, 87, 107, 116, 78, 108, 67, 31, 61, 10, 20, 37, 75, 5, 115, 99, 98, 11, 38, 83, 114, 70, 117, 25, 60, 51, 29, 85, 86, 118, 50, 103, 94, 84, 9, 28, 57, 63, 80, 53, 82, 8, 59, 55 } } } } }, 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 -0.43", "10 0.18", "11 0.27", "12 -0.14", "14 -0.18", "15 0.3", "16 -0.15", "17 0.27", "18 -0.15", "19 -0.3", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.26", "23 0.78", "24 0.42", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "30 -0.15", "4 0.05", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.73", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.14", "7 0.27" } }, { 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 { 7, 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 { "9", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "5 4 13 14 16 19 rings", "6 12 13 16 18 20 21 rings", "6 25 26 27 28 29 30 rings", "6 3 6 7 8 9 11 rings", "6 6 7 10 12 13 14 rings" } } }, count { heavy-atom 30, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }