PC-Compounds ::= { { id { id cid 2459 }, 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 }, element { s, s, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12 }, aid2 { 7, 24, 12, 25, 9, 13, 26, 13, 8, 9, 15, 9, 10, 11, 12, 13, 14, 16, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 12, bottom 13, below 14, parity any, 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 }, conformers { { x { { -23535, 10, -4 }, { 20096, 10, -4 }, { -12154, 10, -4 }, { 18564, 10, -4 }, { 35129, 10, -4 }, { 948, 10, -4 }, { -23516, 10, -4 }, { 13671, 10, -4 }, { -11176, 10, -4 }, { -36383, 10, -4 }, { -23313, 10, -4 }, { 18098, 10, -4 }, { 23571, 10, -4 }, { 1263, 10, -3 }, { 982, 10, -4 }, { -36827, 10, -4 }, { -36971, 10, -4 }, { -45354, 10, -4 }, { -22722, 10, -4 }, { -32381, 10, -4 }, { -14708, 10, -4 }, { 10764, 10, -4 }, { 27697, 10, -4 }, { -12788, 10, -4 }, { 23873, 10, -4 }, { 25233, 10, -4 } }, y { { -1094, 10, -3 }, { -20789, 10, -4 }, { -3353, 10, -4 }, { 1522, 10, -3 }, { 9831, 10, -4 }, { 822, 10, -4 }, { 1869, 10, -4 }, { -1021, 10, -4 }, { -512, 10, -4 }, { 173, 10, -4 }, { 15809, 10, -4 }, { -15619, 10, -4 }, { 8509, 10, -4 }, { 1846, 10, -4 }, { 2811, 10, -4 }, { 7572, 10, -4 }, { -9714, 10, -4 }, { 1543, 10, -4 }, { 2354, 10, -3 }, { 17712, 10, -4 }, { 17322, 10, -4 }, { -22263, 10, -4 }, { -1709, 10, -3 }, { -6535, 10, -4 }, { -3339, 10, -3 }, { 21173, 10, -4 } }, z { { 15305, 10, -4 }, { 11798, 10, -4 }, { -18667, 10, -4 }, { 10413, 10, -4 }, { -4118, 10, -4 }, { -109, 10, -4 }, { 2151, 10, -4 }, { -6698, 10, -4 }, { -6724, 10, -4 }, { -6042, 10, -4 }, { 8509, 10, -4 }, { -5552, 10, -4 }, { -266, 10, -4 }, { -17221, 10, -4 }, { 9845, 10, -4 }, { -14126, 10, -4 }, { -10755, 10, -4 }, { 112, 10, -4 }, { 754, 10, -4 }, { 14369, 10, -4 }, { 15121, 10, -4 }, { -10243, 10, -4 }, { -1061, 10, -3 }, { 21998, 10, -4 }, { 9197, 10, -4 }, { 14451, 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 "0000099B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 291168, 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 { 30505, 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 { "12202030 40 17603876567581352899", "12326174 3 18338234869388434350", "12932764 1 17918276454345278433", "13538477 17 17774426274389123559", "14144814 61 17703790301525055829", "14251711 518 17989484130100420536", "15775835 57 17775293759061970793", "15852999 172 17676754453260181707", "16945 1 18130237058826065876", "170605 34 18271810154870662964", "17841504 4 18337952264407927074", "201361 129 18338526257091492496", "20279233 1 17458064854607090687", "20559304 39 17917423186014160942", "20645477 70 18337667521304229615", "20653091 64 18336825269679868002", "21501502 16 18340770317152583745", "21730867 7 17894630344646711370", "22926399 65 13253982068836031034", "3248919 1 18041287624917187757", "528862 383 18410289190397415190", "8030462 33 18412548699603394325", "81228 2 17253422921965236922" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25264, 10, -2 }, { 548, 10, -2 }, { 181, 10, -2 }, { 14, 10, -1 }, { 76, 10, -2 }, { 87, 10, -2 }, { -11, 10, -2 }, { -53, 10, -2 }, { 37, 10, -2 }, { -114, 10, -2 }, { 72, 10, -2 }, { 46, 10, -2 }, { 0, 10, 0 }, { 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 { 468086, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1623, 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, 77, 121, 42, 87, 104, 55, 89, 124, 65, 107, 47, 102, 78, 68, 98, 110, 76, 15, 96, 92, 84, 38, 71, 58, 34, 61, 50, 123, 43, 94, 114, 72, 100, 122, 117, 108, 106, 109, 54, 80, 73, 5, 112, 69, 85, 33, 81, 125, 88, 56, 11, 119, 101, 60, 49, 66, 30, 70, 82, 40, 83, 91, 67, 90, 51, 37, 86, 111, 97, 115, 9, 59, 52, 28, 75, 79, 16, 118, 36, 23, 74, 120, 93, 95, 48, 13, 116, 14, 32, 24, 41, 46, 99, 105, 25, 113, 17, 18, 31, 7, 103, 27, 63, 57, 10, 8, 45, 62, 53, 39, 3, 21, 2, 35, 44, 64, 29, 26, 20, 12, 19, 22, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.41", "12 0.23", "13 0.66", "15 0.37", "2 -0.41", "24 0.18", "25 0.18", "26 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 -0.73", "7 0.29", "8 0.36", "9 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 { 5, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 4 5 13 anion", "3 7 10 11 hydrophobe" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }