PC-Compounds ::= { { id { id cid 43227278 }, 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, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 10, 4, 5, 8, 6, 7, 11, 6, 18, 19, 7, 20, 21, 22, 23, 24, 25, 9, 10, 26, 27, 28, 29, 12, 30, 31, 32, 13, 14, 15, 33, 16, 34, 17, 35, 17, 36, 37 }, order { 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, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 10, below 26, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -7957, 10, -4 }, { 14335, 10, -4 }, { 36723, 10, -4 }, { 12635, 10, -4 }, { 2545, 10, -3 }, { 25598, 10, -4 }, { 38415, 10, -4 }, { 1973, 10, -4 }, { 4027, 10, -4 }, { -8832, 10, -4 }, { 49086, 10, -4 }, { -2076, 10, -3 }, { -2545, 10, -3 }, { -27219, 10, -4 }, { -366, 10, -2 }, { -38369, 10, -4 }, { -43057, 10, -4 }, { 9565, 10, -4 }, { 4986, 10, -4 }, { 27556, 10, -4 }, { 23215, 10, -4 }, { 27851, 10, -4 }, { 24017, 10, -4 }, { 46315, 10, -4 }, { 41488, 10, -4 }, { -667, 10, -4 }, { 9072, 10, -4 }, { 9663, 10, -4 }, { -5667, 10, -4 }, { 57255, 10, -4 }, { 47913, 10, -4 }, { 52121, 10, -4 }, { -20953, 10, -4 }, { -23678, 10, -4 }, { -40311, 10, -4 }, { -43395, 10, -4 }, { -51749, 10, -4 } }, y { { 11742, 10, -4 }, { 6646, 10, -4 }, { -10955, 10, -4 }, { -7931, 10, -4 }, { 10722, 10, -4 }, { -15038, 10, -4 }, { 3624, 10, -4 }, { 13411, 10, -4 }, { 28494, 10, -4 }, { 9211, 10, -4 }, { -17711, 10, -4 }, { 1669, 10, -4 }, { 3674, 10, -4 }, { -7373, 10, -4 }, { -3365, 10, -4 }, { -14411, 10, -4 }, { -1241, 10, -3 }, { -11289, 10, -4 }, { -11291, 10, -4 }, { 21428, 10, -4 }, { 8614, 10, -4 }, { -12898, 10, -4 }, { -25857, 10, -4 }, { 6598, 10, -4 }, { 6966, 10, -4 }, { 10598, 10, -4 }, { 31679, 10, -4 }, { 32243, 10, -4 }, { 33624, 10, -4 }, { -1498, 10, -3 }, { -28581, 10, -4 }, { -15236, 10, -4 }, { 10897, 10, -4 }, { -9102, 10, -4 }, { -1743, 10, -4 }, { -21459, 10, -4 }, { -17877, 10, -4 } }, z { { 19194, 10, -4 }, { 1149, 10, -4 }, { -3831, 10, -4 }, { 79, 10, -3 }, { -753, 10, -3 }, { 4832, 10, -4 }, { -3477, 10, -4 }, { -2725, 10, -4 }, { -2209, 10, -4 }, { 7183, 10, -4 }, { 63, 10, -4 }, { 2312, 10, -4 }, { -1067, 10, -3 }, { 10744, 10, -4 }, { -15223, 10, -4 }, { 6192, 10, -4 }, { -6792, 10, -4 }, { -9211, 10, -4 }, { 7869, 10, -4 }, { -6652, 10, -4 }, { -18077, 10, -4 }, { 15369, 10, -4 }, { 3964, 10, -4 }, { -10481, 10, -4 }, { 6527, 10, -4 }, { -12955, 10, -4 }, { 6992, 10, -4 }, { -10814, 10, -4 }, { -2388, 10, -4 }, { -6709, 10, -4 }, { -652, 10, -4 }, { 103, 10, -2 }, { -17407, 10, -4 }, { 20872, 10, -4 }, { -25301, 10, -4 }, { 12753, 10, -4 }, { -1033, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0293988E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 444684, 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 { 25374, 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 { "10498660 4 15357956981247743111", "11046707 91 18059573564012214326", "11137873 295 18333734619840465651", "11543360 7 16371017333614429086", "11578080 2 17916850379264692969", "11806522 49 18409730651834037358", "12251169 10 13542462089961542941", "12363563 72 18410017615304380662", "12892183 10 13542468665377183999", "13296908 3 18335420170685843772", "13544653 18 18201717366299143520", "13675066 3 10592040263305115542", "13705890 14 18260828232521497980", "13911987 19 17683546278477670172", "14123260 362 12324246057063619631", "1420 369 18130791139983621438", "14251764 38 11965686592748238998", "14576447 43 18340207491921915342", "14787075 74 17415838243939944104", "15375462 189 17917152817970570921", "15534591 1 7853559206490552208", "1741750 31 8357960166107072316", "17834072 14 18333723620260558496", "1798214 20 18411132541416859775", "1813 80 18130802156363557380", "18186145 218 16950282909888930761", "193927 3 18272099283242121102", "19433438 38 17603581932777328715", "19784866 240 17988638636456720207", "200 152 18411980247749393994", "20112054 13 10663816373554748138", "20291156 8 18343865523820177863", "20361792 2 17918270987184395357", "20645477 70 18261672691742699151", "20671657 53 18410296934117993893", "20871999 31 18041272176157201077", "21713013 43 17822007640323995639", "22112679 90 18058474060922067432", "221490 88 18116723017264998402", "22646028 28 18343865510914332886", "22854114 59 11024109858587832599", "23114952 82 17678181700878435621", "231179 274 8935010273379754202", "232386 152 16845013532431876533", "23402539 116 18342176626973957290", "23403322 49 18334293145561184943", "23526113 38 17676775378224855416", "23559900 14 18186513311453247680", "27216 239 11167931468511550167", "2871803 45 18259702285533707802", "298252 57 13118002205679919264", "3323516 105 18113898325022875115", "46194498 28 17386287735055819095", "465052 167 18199755911361478503", "4921388 177 16370733651388473395", "602551 16 15913324732221635150", "83771 10 18272370884230988115", "90316 7 16343714213765849865", "9709674 26 17970067944781707755" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33402, 10, -2 }, { 87, 10, -1 }, { 213, 10, -2 }, { 12, 10, -1 }, { 236, 10, -2 }, { 83, 10, -2 }, { 15, 10, -2 }, { -602, 10, -2 }, { -2, 10, 0 }, { 11, 10, -1 }, { 11, 10, -2 }, { -107, 10, -2 }, { 12, 10, -2 }, { -11, 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 { 690228, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1923, 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 { 2, 85, 8, 78, 75, 70, 94, 31, 49, 64, 32, 77, 97, 72, 67, 83, 52, 47, 55, 68, 18, 24, 62, 54, 65, 36, 29, 61, 95, 51, 81, 89, 9, 60, 53, 96, 46, 39, 12, 82, 92, 17, 10, 91, 63, 90, 21, 11, 43, 5, 76, 73, 69, 57, 35, 58, 38, 74, 84, 50, 27, 25, 37, 66, 40, 45, 30, 71, 79, 34, 42, 33, 48, 22, 56, 4, 88, 3, 86, 28, 87, 80, 14, 44, 6, 26, 93, 13, 1, 23, 7, 41, 59, 16, 15, 19, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.57", "10 0.42", "11 0.27", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.81", "3 -0.81", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.27", "5 0.27", "6 0.27", "7 0.27", "8 0.33" } }, { 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 { 42, 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 { "5", "1 1 acceptor", "1 2 cation", "1 3 cation", "6 12 13 14 15 16 17 rings", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 17, 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 } } }