PC-Compounds ::= { { id { id cid 54778 }, 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 }, element { cl, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 12, 4, 6, 7, 7, 10, 6, 7, 8, 9, 17, 18, 19, 20, 21, 22, 23, 24, 11, 25, 26, 12, 13, 14, 15, 27, 16, 28, 16, 29, 30 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -14069, 10, -4 }, { 1021, 10, -3 }, { 20997, 10, -4 }, { 8564, 10, -4 }, { 28836, 10, -4 }, { 24321, 10, -4 }, { 19342, 10, -4 }, { 43437, 10, -4 }, { 26116, 10, -4 }, { -3281, 10, -4 }, { -1584, 10, -3 }, { -21314, 10, -4 }, { -2183, 10, -3 }, { -32964, 10, -4 }, { -3348, 10, -3 }, { -39048, 10, -4 }, { 26204, 10, -4 }, { 28947, 10, -4 }, { 45255, 10, -4 }, { 50046, 10, -4 }, { 46373, 10, -4 }, { 32165, 10, -4 }, { 15585, 10, -4 }, { 28511, 10, -4 }, { -252, 10, -3 }, { -3312, 10, -4 }, { -17608, 10, -4 }, { -37428, 10, -4 }, { -38215, 10, -4 }, { -48118, 10, -4 } }, y { { -25664, 10, -4 }, { 15035, 10, -4 }, { -18016, 10, -4 }, { 1696, 10, -4 }, { 2451, 10, -4 }, { 16269, 10, -4 }, { -6205, 10, -4 }, { -311, 10, -4 }, { 443, 10, -4 }, { -1012, 10, -4 }, { 643, 10, -4 }, { -9998, 10, -4 }, { 1318, 10, -3 }, { -8079, 10, -4 }, { 15098, 10, -4 }, { 447, 10, -3 }, { 24119, 10, -4 }, { 19207, 10, -4 }, { 355, 10, -4 }, { 6852, 10, -4 }, { -10395, 10, -4 }, { 7286, 10, -4 }, { 2159, 10, -4 }, { -9805, 10, -4 }, { -10996, 10, -4 }, { 5964, 10, -4 }, { 21553, 10, -4 }, { -16258, 10, -4 }, { 2487, 10, -3 }, { 5966, 10, -4 } }, z { { 702, 10, -4 }, { -2329, 10, -4 }, { -6072, 10, -4 }, { -6556, 10, -4 }, { 4512, 10, -4 }, { -205, 10, -4 }, { -3416, 10, -4 }, { 1186, 10, -4 }, { 19453, 10, -4 }, { -14339, 10, -4 }, { -6201, 10, -4 }, { 852, 10, -4 }, { -5944, 10, -4 }, { 8279, 10, -4 }, { 1483, 10, -4 }, { 8595, 10, -4 }, { 7184, 10, -4 }, { -9705, 10, -4 }, { -9601, 10, -4 }, { 6183, 10, -4 }, { 4314, 10, -4 }, { 25501, 10, -4 }, { 21962, 10, -4 }, { 22521, 10, -4 }, { -18762, 10, -4 }, { -2281, 10, -3 }, { -11432, 10, -4 }, { 13879, 10, -4 }, { 173, 10, -3 }, { 14378, 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 "0000D5FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 399465, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10366900 7 18201714093597309107", "10618630 7 15285632166654364424", "10799339 124 18342459214162315065", "12077114 3 18334850585403823021", "12251169 10 18409168835224539597", "12382932 28 18410007740989781889", "124424 183 17203609281127398944", "12500047 106 18342453733710270227", "12633257 1 18410008853412705193", "12696612 119 18334859471353548516", "12932764 1 17530952601462097180", "13004483 165 17697020806223803575", "13581323 91 18113617897749048743", "14144814 61 18407760347960345757", "14178342 30 18340473569346307466", "15309172 13 18410013225942756151", "15375462 189 17530956973902315592", "15653759 3 18408325475335650577", "15775835 57 17748824094448844201", "16945 1 18410289237441329279", "17804303 29 18263376788890195735", "18186145 218 18059022674653864911", "19049666 15 18122345670768755525", "19862831 5 11959732655293492449", "200 152 18130211757822500743", "20361792 2 15574713629452115039", "20442098 301 18334291010898960058", "21501502 16 18264491873873837804", "22445834 79 17894342293805954571", "23402539 116 18270955843511501735", "23559900 14 18340771429469940318", "2748010 2 18192708938778721375", "4028521 119 11527675146090925275", "69090 78 18412261744717996831", "7097593 13 18187632605484118154" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31442, 10, -2 }, { 711, 10, -2 }, { 192, 10, -2 }, { 119, 10, -2 }, { 112, 10, -2 }, { 71, 10, -2 }, { -29, 10, -2 }, { -106, 10, -2 }, { -217, 10, -2 }, { -79, 10, -2 }, { 13, 10, -2 }, { 28, 10, -2 }, { 2, 10, -2 }, { 23, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 65444, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1828, 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 "2012.02.08" }, value ivec { 1, 13, 16, 18, 15, 11, 3, 17, 14, 4, 8, 19, 20, 7, 9, 10, 6, 22, 21, 12, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "10 0.44", "11 -0.14", "12 0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.32", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.32", "5 0.06", "6 0.28", "7 0.57" } }, { 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 { 28, 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 { "4", "1 3 acceptor", "3 5 8 9 hydrophobe", "5 2 4 5 6 7 rings", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 } } }