PC-Compounds ::= { { id { id cid 136145 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13 }, aid2 { 2, 3, 14, 15, 4, 16, 17, 5, 18, 19, 6, 20, 21, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 13, 36, 37, 38, 39 }, order { 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, single, single, single, single, 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 }, conformers { { x { { 569, 10, -3 }, { 19646, 10, -4 }, { -5696, 10, -4 }, { 23108, 10, -4 }, { -19594, 10, -4 }, { 25573, 10, -4 }, { -2312, 10, -3 }, { 25767, 10, -4 }, { -26637, 10, -4 }, { 12963, 10, -4 }, { -25396, 10, -4 }, { 114, 10, -4 }, { -12418, 10, -4 }, { 5181, 10, -4 }, { 4297, 10, -4 }, { 27159, 10, -4 }, { 20437, 10, -4 }, { -4288, 10, -4 }, { -5283, 10, -4 }, { 32246, 10, -4 }, { 15255, 10, -4 }, { -27162, 10, -4 }, { -20187, 10, -4 }, { 1816, 10, -3 }, { 35238, 10, -4 }, { -15039, 10, -4 }, { -31865, 10, -4 }, { 27733, 10, -4 }, { 34213, 10, -4 }, { -20653, 10, -4 }, { -37048, 10, -4 }, { 13499, 10, -4 }, { 12646, 10, -4 }, { -33732, 10, -4 }, { -26437, 10, -4 }, { -385, 10, -4 }, { 382, 10, -4 }, { -11683, 10, -4 }, { -12996, 10, -4 } }, y { { 23205, 10, -4 }, { 21512, 10, -4 }, { 2211, 10, -3 }, { 7126, 10, -4 }, { 21568, 10, -4 }, { -2085, 10, -4 }, { 7921, 10, -4 }, { -17033, 10, -4 }, { -2602, 10, -4 }, { -2266, 10, -3 }, { -17066, 10, -4 }, { -18029, 10, -4 }, { -23966, 10, -4 }, { 33161, 10, -4 }, { 16062, 10, -4 }, { 2504, 10, -3 }, { 28015, 10, -4 }, { 13456, 10, -4 }, { 30945, 10, -4 }, { 7338, 10, -4 }, { 3203, 10, -4 }, { 24161, 10, -4 }, { 29241, 10, -4 }, { -41, 10, -3 }, { 557, 10, -4 }, { 4513, 10, -4 }, { 9187, 10, -4 }, { -22588, 10, -4 }, { -19113, 10, -4 }, { -132, 10, -3 }, { -858, 10, -4 }, { -33615, 10, -4 }, { -19744, 10, -4 }, { -22834, 10, -4 }, { -17562, 10, -4 }, { -7173, 10, -4 }, { -2061, 10, -3 }, { -23386, 10, -4 }, { -34623, 10, -4 } }, z { { 4364, 10, -4 }, { -1852, 10, -4 }, { -5873, 10, -4 }, { -5981, 10, -4 }, { 667, 10, -4 }, { 6034, 10, -4 }, { 6765, 10, -4 }, { 257, 10, -3 }, { -3865, 10, -4 }, { -3795, 10, -4 }, { 1183, 10, -4 }, { 31, 10, -2 }, { -3316, 10, -4 }, { 8955, 10, -4 }, { 12516, 10, -4 }, { 5322, 10, -4 }, { -1065, 10, -3 }, { -12395, 10, -4 }, { -12368, 10, -4 }, { -12052, 10, -4 }, { -12488, 10, -4 }, { -6839, 10, -4 }, { 848, 10, -3 }, { 13904, 10, -4 }, { 10515, 10, -4 }, { 13292, 10, -4 }, { 13275, 10, -4 }, { 11829, 10, -4 }, { -411, 10, -3 }, { -12943, 10, -4 }, { -6883, 10, -4 }, { -3652, 10, -4 }, { -14364, 10, -4 }, { -3022, 10, -4 }, { 12083, 10, -4 }, { 239, 10, -3 }, { 1375, 10, -3 }, { -14247, 10, -4 }, { -788, 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 "000213D100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 113822, 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 { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10967382 1 18050286173970735343", "12382932 28 18268423534339557000", "13618510 140 18265895954623015486", "1420 336 18337955571479906498", "14251705 54 18119532291196709443", "14251711 518 17836643393977350046", "14251717 144 18194677065125560245", "14251745 187 17982174731771378632", "15775835 57 18337684082312643441", "19930374 2 17177690270271964360", "21160774 45 17830733158464305100", "21249577 28 18408326579516603678", "2334 1 17834394905414358927", "2748010 2 17834113048196101974", "2897 32 17977385258782825365", "44154327 71 18337403672809575589", "66348 1 18194403526630831213", "8199 65 17617376624718296469" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26753, 10, -2 }, { 438, 10, -2 }, { 375, 10, -2 }, { 8, 10, -1 }, { 9, 10, -2 }, { 23, 10, -2 }, { -1, 10, -2 }, { -53, 10, -2 }, { -19, 10, -2 }, { 3, 10, -2 }, { 21, 10, -2 }, { -4, 10, -2 }, { 7, 10, -2 }, { -24, 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 { 492877, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1668, 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, 7, 9, 10, 5, 4, 3, 2, 6, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "0" } } }, count { heavy-atom 13, 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 } } }