PC-Compounds ::= { { id { id cid 54841 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19 }, aid2 { 3, 7, 6, 15, 27, 4, 5, 20, 6, 21, 22, 8, 9, 23, 24, 10, 13, 11, 25, 12, 26, 16, 17, 14, 28, 14, 29, 18, 30, 31, 32, 33, 34, 19, 35, 36, 37, 38, 19, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 1, top 5, bottom 4, below 20, 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 }, conformers { { x { { -7732, 10, -4 }, { 26557, 10, -4 }, { 3337, 10, -4 }, { 9347, 10, -4 }, { 13075, 10, -4 }, { 21439, 10, -4 }, { -19952, 10, -4 }, { 14124, 10, -4 }, { 20769, 10, -4 }, { -30444, 10, -4 }, { 23115, 10, -4 }, { 29761, 10, -4 }, { -21785, 10, -4 }, { 30933, 10, -4 }, { 37833, 10, -4 }, { -42847, 10, -4 }, { -28622, 10, -4 }, { -34188, 10, -4 }, { -44719, 10, -4 }, { -36, 10, -4 }, { 1539, 10, -4 }, { 12171, 10, -4 }, { 29448, 10, -4 }, { 18533, 10, -4 }, { 8274, 10, -4 }, { 19911, 10, -4 }, { 19166, 10, -4 }, { 24057, 10, -4 }, { 35843, 10, -4 }, { -13739, 10, -4 }, { 37939, 10, -4 }, { 41536, 10, -4 }, { 46107, 10, -4 }, { 34959, 10, -4 }, { -51149, 10, -4 }, { -22241, 10, -4 }, { -24064, 10, -4 }, { -38176, 10, -4 }, { -35655, 10, -4 }, { -54377, 10, -4 } }, y { { -6, 10, -4 }, { 33471, 10, -4 }, { 2985, 10, -4 }, { 16516, 10, -4 }, { -854, 10, -3 }, { 20518, 10, -4 }, { -1129, 10, -4 }, { -15731, 10, -4 }, { -11691, 10, -4 }, { 7281, 10, -4 }, { -2637, 10, -3 }, { -22329, 10, -4 }, { -10819, 10, -4 }, { -29669, 10, -4 }, { 37615, 10, -4 }, { 5993, 10, -4 }, { 17713, 10, -4 }, { -12107, 10, -4 }, { -3702, 10, -4 }, { 3992, 10, -4 }, { 24203, 10, -4 }, { 16158, 10, -4 }, { 13147, 10, -4 }, { 20908, 10, -4 }, { -13276, 10, -4 }, { -6084, 10, -4 }, { 40465, 10, -4 }, { -32064, 10, -4 }, { -24905, 10, -4 }, { -17538, 10, -4 }, { -37948, 10, -4 }, { 47297, 10, -4 }, { 30481, 10, -4 }, { 38728, 10, -4 }, { 12472, 10, -4 }, { 25781, 10, -4 }, { 13398, 10, -4 }, { 22118, 10, -4 }, { -19673, 10, -4 }, { -4709, 10, -4 } }, z { { -8342, 10, -4 }, { 161, 10, -4 }, { 188, 10, -4 }, { -3951, 10, -4 }, { -603, 10, -4 }, { 4507, 10, -4 }, { -2317, 10, -4 }, { -12397, 10, -4 }, { 10478, 10, -4 }, { -5941, 10, -4 }, { -13131, 10, -4 }, { 9743, 10, -4 }, { 7518, 10, -4 }, { -2061, 10, -4 }, { 8384, 10, -4 }, { 308, 10, -4 }, { -16468, 10, -4 }, { 13765, 10, -4 }, { 10162, 10, -4 }, { 1061, 10, -3 }, { -3238, 10, -4 }, { -14564, 10, -4 }, { 3381, 10, -4 }, { 15074, 10, -4 }, { -21211, 10, -4 }, { 19739, 10, -4 }, { 813, 10, -4 }, { -22332, 10, -4 }, { 18364, 10, -4 }, { 10366, 10, -4 }, { -2634, 10, -4 }, { 4872, 10, -4 }, { 7667, 10, -4 }, { 1889, 10, -3 }, { -2375, 10, -4 }, { -12728, 10, -4 }, { -25443, 10, -4 }, { -19519, 10, -4 }, { 21418, 10, -4 }, { 15026, 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 "0000D63900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 539847, 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 { 25371, 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 { "11578080 2 16806427133911772652", "121448 382 11172492315478219864", "12363563 72 18124037831864701479", "12707595 3 18337678490323623231", "12788726 201 17399793796478349546", "12839892 36 17975410540125748595", "13681431 1 18272090435936207448", "14022347 108 17834118545854707966", "14178342 30 17829625190151717067", "14223421 5 18334577988055687993", "15295992 7 18190750739362839033", "16752209 62 17240760619842668475", "17804303 29 18041851593231675123", "1813 80 17415861106034776670", "18785283 64 18335421322338732168", "18915476 22 18411978087444245213", "19049666 15 18187923928936882701", "20369508 70 18261671467972841171", "20600515 1 17755856416702397804", "20645477 70 18410846660320629279", "21524375 3 17908703178527726500", "21731228 192 17977948213300531712", "22182313 1 17895187814570016613", "23175994 123 18196094330965206039", "23419403 2 17897700138330607780", "23557571 272 17385722508822621061", "23559900 14 18337387149959637787", "2748010 2 18113897156902495133", "3729539 64 18196400150581572076", "5104073 3 18335997419582309617", "6049 1 18114467777651786661", "6138700 20 18410865365499302364", "621550 34 18264211477424704037", "633830 44 17845104045801445372", "6669772 16 18127983099651601404", "7364860 26 18412548721152044796", "81228 2 17550387332861232688", "81539 233 18265618856350095052", "9709674 26 18334855017989303491", "9841814 1 18335425608315082906", "9862522 239 18048575304124686560" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38016, 10, -2 }, { 785, 10, -2 }, { 395, 10, -2 }, { 134, 10, -2 }, { 594, 10, -2 }, { 301, 10, -2 }, { 15, 10, -2 }, { 54, 10, -2 }, { -172, 10, -2 }, { -722, 10, -2 }, { -23, 10, -2 }, { 36, 10, -2 }, { -28, 10, -2 }, { 199, 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 { 793891, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2164, 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, 23, 54, 50, 46, 55, 35, 36, 49, 44, 40, 34, 28, 32, 52, 24, 56, 48, 17, 18, 51, 41, 43, 25, 20, 16, 37, 13, 42, 33, 45, 22, 21, 39, 6, 47, 19, 31, 53, 11, 10, 27, 26, 38, 57, 4, 14, 9, 12, 29, 8, 15, 30, 7, 2, 3, 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 { "28", "1 -0.36", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.27", "16 -0.15", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.9", "25 0.15", "26 0.15", "27 0.36", "28 0.15", "29 0.15", "3 0.42", "30 0.15", "31 0.15", "35 0.15", "39 0.15", "40 0.15", "5 -0.14", "6 0.27", "7 0.08", "8 -0.15", "9 -0.15" } }, { 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 { 6, 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 { "5", "1 1 acceptor", "1 2 cation", "1 2 donor", "6 5 8 9 11 12 14 rings", "6 7 10 13 16 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }