PC-Compound ::= { id { id cid 2826384 }, 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 }, element { o, o, n, n, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 15, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 13, 14, 13, 14, 15, 17, 19, 6, 7, 8, 9, 10, 20, 21, 11, 22, 23, 13, 24, 25, 14, 26, 27, 12, 28, 29, 12, 30, 31, 32, 33, 16, 17, 18, 34, 35, 19, 36, 37 }, order { double, double, single, single, 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, double, double, 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 }, conformers { { x { { 4831, 10, -4 }, { 7671, 10, -4 }, { 7267, 10, -4 }, { 43483, 10, -4 }, { -21157, 10, -4 }, { -35464, 10, -4 }, { -21862, 10, -4 }, { -14962, 10, -4 }, { -12383, 10, -4 }, { -45586, 10, -4 }, { -32098, 10, -4 }, { -45938, 10, -4 }, { -79, 10, -4 }, { 1863, 10, -4 }, { 21285, 10, -4 }, { 25829, 10, -4 }, { 30288, 10, -4 }, { 39339, 10, -4 }, { 47676, 10, -4 }, { -38983, 10, -4 }, { -35372, 10, -4 }, { -12094, 10, -4 }, { -24526, 10, -4 }, { -19908, 10, -4 }, { -1628, 10, -3 }, { -12125, 10, -4 }, { -16388, 10, -4 }, { -43175, 10, -4 }, { -55551, 10, -4 }, { -28803, 10, -4 }, { -32655, 10, -4 }, { -49927, 10, -4 }, { -52784, 10, -4 }, { 19305, 10, -4 }, { 27755, 10, -4 }, { 43199, 10, -4 }, { 58288, 10, -4 } }, y { { 19897, 10, -4 }, { -23724, 10, -4 }, { -167, 10, -3 }, { -8626, 10, -4 }, { -4287, 10, -4 }, { -7298, 10, -4 }, { -115, 10, -3 }, { 7173, 10, -4 }, { -1654, 10, -3 }, { 3618, 10, -4 }, { 9641, 10, -4 }, { 6379, 10, -4 }, { 9232, 10, -4 }, { -14468, 10, -4 }, { 454, 10, -4 }, { 12942, 10, -4 }, { -9933, 10, -4 }, { 1468, 10, -3 }, { 3679, 10, -4 }, { -16749, 10, -4 }, { -8793, 10, -4 }, { 1952, 10, -4 }, { -10322, 10, -4 }, { 16692, 10, -4 }, { 5358, 10, -4 }, { -19016, 10, -4 }, { -25309, 10, -4 }, { 12837, 10, -4 }, { 531, 10, -4 }, { 1936, 10, -3 }, { 10651, 10, -4 }, { -2408, 10, -4 }, { 14681, 10, -4 }, { 21442, 10, -4 }, { -19824, 10, -4 }, { 24298, 10, -4 }, { 4498, 10, -4 } }, z { { -12566, 10, -4 }, { 4827, 10, -4 }, { -3534, 10, -4 }, { 1147, 10, -4 }, { -2745, 10, -4 }, { -7911, 10, -4 }, { 12429, 10, -4 }, { -10786, 10, -4 }, { -5431, 10, -4 }, { -4466, 10, -4 }, { 15988, 10, -4 }, { 10514, 10, -4 }, { -872, 10, -3 }, { -886, 10, -4 }, { -555, 10, -4 }, { 3263, 10, -4 }, { -1485, 10, -4 }, { 6057, 10, -4 }, { 4861, 10, -4 }, { -3556, 10, -4 }, { -18781, 10, -4 }, { 16315, 10, -4 }, { 17857, 10, -4 }, { -8579, 10, -4 }, { -2154, 10, -3 }, { -16119, 10, -4 }, { -188, 10, -4 }, { -9882, 10, -4 }, { -7832, 10, -4 }, { 12145, 10, -4 }, { 2689, 10, -3 }, { 15734, 10, -4 }, { 12585, 10, -4 }, { 4934, 10, -4 }, { -5106, 10, -4 }, { 9239, 10, -4 }, { 6969, 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 "002B209000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 628454, 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 { 3045, 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 { "10465860 250 16225765220498044077", "11132069 177 18187361051602182182", "11640471 11 17987815033327364713", "11796584 16 14634871946495926953", "12107183 9 17340421327908522499", "12236239 1 18131628976786952783", "12251169 10 18413108368328401964", "124424 183 16732700567243603661", "12633257 1 18339066182052203488", "12670546 177 11095869463178225665", "12670546 56 17703785916437358208", "128620 24 10592045751814364520", "13140716 1 18115878575434286121", "13583140 156 15792552180414286796", "13675066 3 18040435498952412493", "13965767 371 17338755598421943081", "14386348 63 17386008351385250691", "15196674 1 18410288159615800678", "15209294 21 18201442454338533305", "15309172 13 18334857229301420435", "15375358 24 17749385949491533887", "15848702 151 17916591925264663534", "16945 1 18113910355310615407", "18186145 218 18343301457634098070", "200 152 18201709678940699679", "204376 136 18409168839361420147", "21033648 29 18263064604750015113", "21637258 2 13840264848852305857", "22182313 1 18043244643771465103", "22854114 59 18409448080981367769", "23114952 82 13469033302003312561", "23175994 123 17095244713597193877", "23184049 59 18335704948539832388", "23402539 116 16917061170746187941", "23493267 7 16733535014437348916", "23557571 272 15554173657403105909", "23559900 14 17846499253506119002", "2748010 2 17971185924610374015", "296302 2 18202565094396762141", "3286 77 17846204601189929736", "3472631 163 17131562635336194697", "351380 180 17274821363223665793", "4340502 62 18337689550803180451", "465052 167 17023198149066794187", "474 4 18341613749834266784", "5104073 3 18338226189459736634", "633830 44 18202005425708671606", "69090 78 18271799155348960054", "7808743 9 16127547956197882561", "81228 2 17315075450500770141", "9981440 41 17194016274035164744" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36931, 10, -2 }, { 905, 10, -2 }, { 176, 10, -2 }, { 118, 10, -2 }, { 178, 10, -2 }, { 39, 10, -2 }, { -8, 10, -2 }, { -207, 10, -2 }, { -209, 10, -2 }, { 61, 10, -2 }, { -3, 10, -2 }, { -92, 10, -2 }, { -37, 10, -2 }, { -46, 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 { 793158, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1989, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 16, 13, 8, 4, 15, 12, 9, 2, 6, 7, 11, 14, 10, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "17", "1 -0.57", "13 0.57", "14 0.57", "15 0.12", "16 -0.15", "17 0.16", "18 -0.15", "19 0.16", "2 -0.57", "3 -0.24", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.62", "8 0.06", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 26, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "6 3 5 8 9 13 14 rings", "6 4 15 16 17 18 19 rings", "6 5 6 7 10 11 12 rings" } } }, count { heavy-atom 19, 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 } }