PC-Compounds ::= { { id { id cid 18593118 }, 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 { f, o, n, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 26, 10, 8, 10, 27, 6, 9, 11, 21, 7, 10, 11, 12, 9, 13, 14, 15, 16, 28, 17, 29, 18, 30, 19, 31, 19, 32, 18, 33, 34, 35, 21, 22, 23, 36, 24, 37, 25, 38, 26, 39, 26, 40 }, order { single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, 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, 40 }, conformers { { x { { 62377, 10, -4 }, { -24153, 10, -4 }, { -21897, 10, -4 }, { -15062, 10, -4 }, { 4656, 10, -4 }, { -1847, 10, -3 }, { -18898, 10, -4 }, { -1839, 10, -3 }, { -14889, 10, -4 }, { -2189, 10, -3 }, { -7537, 10, -4 }, { -30945, 10, -4 }, { -18304, 10, -4 }, { -11242, 10, -4 }, { -8221, 10, -4 }, { -31628, 10, -4 }, { -14653, 10, -4 }, { -11118, 10, -4 }, { -20267, 10, -4 }, { 25582, 10, -4 }, { 12454, 10, -4 }, { 33592, 10, -4 }, { 30004, 10, -4 }, { 46021, 10, -4 }, { 42434, 10, -4 }, { 50443, 10, -4 }, { -24244, 10, -4 }, { -39902, 10, -4 }, { -21019, 10, -4 }, { -8484, 10, -4 }, { 569, 10, -4 }, { -4101, 10, -3 }, { -1455, 10, -3 }, { -8272, 10, -4 }, { -20801, 10, -4 }, { 9515, 10, -4 }, { 30276, 10, -4 }, { 23968, 10, -4 }, { 52259, 10, -4 }, { 45881, 10, -4 } }, y { { -9247, 10, -4 }, { 461, 10, -3 }, { -16982, 10, -4 }, { -6112, 10, -4 }, { 16701, 10, -4 }, { 1882, 10, -4 }, { 16439, 10, -4 }, { -2553, 10, -3 }, { -19959, 10, -4 }, { -3283, 10, -4 }, { 23346, 10, -4 }, { 23247, 10, -4 }, { -39354, 10, -4 }, { -28492, 10, -4 }, { 37061, 10, -4 }, { 36963, 10, -4 }, { -47755, 10, -4 }, { -42332, 10, -4 }, { 4387, 10, -3 }, { 9454, 10, -4 }, { 16113, 10, -4 }, { 9122, 10, -4 }, { 3466, 10, -4 }, { 2804, 10, -4 }, { -285, 10, -3 }, { -3181, 10, -4 }, { -2104, 10, -3 }, { 17995, 10, -4 }, { -43647, 10, -4 }, { -24411, 10, -4 }, { 4254, 10, -3 }, { 42261, 10, -4 }, { -58519, 10, -4 }, { -48879, 10, -4 }, { 54548, 10, -4 }, { 20633, 10, -4 }, { 13741, 10, -4 }, { 3561, 10, -4 }, { 2543, 10, -4 }, { -7517, 10, -4 } }, z { { 1011, 10, -4 }, { 23869, 10, -4 }, { 16196, 10, -4 }, { -8722, 10, -4 }, { -7798, 10, -4 }, { 923, 10, -4 }, { -1747, 10, -4 }, { 5717, 10, -4 }, { -658, 10, -3 }, { 14808, 10, -4 }, { -5962, 10, -4 }, { 19, 10, -4 }, { 7679, 10, -4 }, { -17042, 10, -4 }, { -841, 10, -3 }, { -243, 10, -3 }, { -2824, 10, -4 }, { -15174, 10, -4 }, { -6644, 10, -4 }, { 2142, 10, -4 }, { 2549, 10, -4 }, { 13558, 10, -4 }, { -9655, 10, -4 }, { 13176, 10, -4 }, { -10037, 10, -4 }, { 1378, 10, -4 }, { 25208, 10, -4 }, { 3234, 10, -4 }, { 17283, 10, -4 }, { -26735, 10, -4 }, { -11707, 10, -4 }, { -1069, 10, -4 }, { -139, 10, -3 }, { -2336, 10, -3 }, { -8556, 10, -4 }, { 12213, 10, -4 }, { 22821, 10, -4 }, { -18691, 10, -4 }, { 22062, 10, -4 }, { -19218, 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 "011BB55E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 779975, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40629, 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 { "10050765 1 17257930400239428053", "10483366 6 18268127865187277095", "107951 10 17751655242501430754", "11014199 57 18122063371490977434", "11524674 6 18126554618924046334", "11720765 8 17267193141435805879", "12107183 9 17978809122880135883", "12156800 1 16121555647116145534", "12553582 1 17905333175409523462", "12788726 201 18187940532942806376", "13004483 165 18266452303391122345", "133893 2 17191510001651287241", "13540713 4 17178567659488855757", "13785724 45 17906754826670286975", "138480 1 16753527185362539766", "14659021 117 18191011491127283922", "14844126 61 18335411383610018144", "15927050 60 17908982111311248229", "15961568 22 16465287991717829266", "16719943 64 18194398884399224086", "16728300 4 17750225929231086419", "20028762 73 18413392030256148565", "20775530 9 17836646696970977650", "21033648 29 18127958738196756408", "21133410 230 17542556726954989099", "21133410 52 16542407291540801540", "21421861 104 17114686553241226019", "22956985 138 17322956647101502563", "23419403 2 17040962705192430593", "23598288 3 18041857188962229724", "23728640 28 18335979792103076801", "238918 7 18268160759871960011", "249999 5 17546443376131667301", "3027735 51 18271231738835110551", "3298306 158 17762618395732644710", "3411729 13 17543347155767440873", "5080951 261 17896575355500383336", "508706 21 18342464720838488022", "5265222 85 18121514457859497116", "532947 4 17692531109262372190", "5385378 56 17764311635229924369", "613672 6 17834089211571351026", "7097593 13 17548435042707978531", "9981440 41 18120094983467884793" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50698, 10, -2 }, { 783, 10, -2 }, { 649, 10, -2 }, { 154, 10, -2 }, { 1723, 10, -2 }, { 237, 10, -2 }, { -44, 10, -2 }, { 9, 10, -2 }, { -153, 10, -2 }, { -89, 10, -1 }, { 226, 10, -2 }, { -38, 10, -2 }, { 65, 10, -2 }, { 45, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1129558, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2679, 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, 22, 16, 17, 20, 11, 7, 23, 26, 8, 15, 25, 12, 9, 24, 21, 14, 5, 6, 19, 4, 2, 10, 3, 18, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "10 0.63", "11 0.18", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 0.3", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "27 0.37", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.06", "37 0.15", "38 0.15", "39 0.15", "4 -0.63", "40 0.15", "5 -0.63", "6 0.36", "7 0.09", "8 0.12", "9 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3, 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 { "8", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 20 22 23 24 25 26 rings", "6 3 4 6 8 9 10 rings", "6 7 11 12 15 16 19 rings", "6 8 9 13 14 17 18 rings" } } }, count { heavy-atom 26, 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 2 } } }