PC-Compounds ::= { { id { id cid 44125571 }, 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 }, element { o, n, n, n, n, 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, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 14, 6, 8, 9, 6, 10, 13, 20, 20, 37, 38, 11, 8, 12, 13, 25, 10, 26, 14, 12, 27, 28, 16, 15, 17, 18, 19, 29, 22, 30, 23, 31, 21, 32, 21, 33, 24, 34, 24, 35, 36 }, order { double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 34092, 10, -4 }, { -2855, 10, -4 }, { 16365, 10, -4 }, { -43358, 10, -4 }, { -61449, 10, -4 }, { 3276, 10, -4 }, { -24778, 10, -4 }, { -16625, 10, -4 }, { 7138, 10, -4 }, { 18814, 10, -4 }, { -5232, 10, -4 }, { -18558, 10, -4 }, { -3936, 10, -3 }, { 32019, 10, -4 }, { 44226, 10, -4 }, { -48035, 10, -4 }, { 56799, 10, -4 }, { 42948, 10, -4 }, { -6169, 10, -3 }, { -56704, 10, -4 }, { -66191, 10, -4 }, { 68096, 10, -4 }, { 54244, 10, -4 }, { 66818, 10, -4 }, { -20082, 10, -4 }, { 5093, 10, -4 }, { -866, 10, -4 }, { -24872, 10, -4 }, { -44653, 10, -4 }, { 58092, 10, -4 }, { 33553, 10, -4 }, { -68812, 10, -4 }, { -76834, 10, -4 }, { 77888, 10, -4 }, { 53251, 10, -4 }, { 7561, 10, -3 }, { -70426, 10, -4 }, { -54482, 10, -4 } }, y { { -22219, 10, -4 }, { -357, 10, -3 }, { 776, 10, -3 }, { -7842, 10, -4 }, { -21316, 10, -4 }, { 8894, 10, -4 }, { 5348, 10, -4 }, { -5401, 10, -4 }, { -12942, 10, -4 }, { -5735, 10, -4 }, { 20286, 10, -4 }, { 18628, 10, -4 }, { 3329, 10, -4 }, { -11162, 10, -4 }, { -416, 10, -3 }, { 12615, 10, -4 }, { -10056, 10, -4 }, { 8213, 10, -4 }, { 10286, 10, -4 }, { -9768, 10, -4 }, { -1096, 10, -4 }, { -3578, 10, -4 }, { 14691, 10, -4 }, { 8796, 10, -4 }, { -15679, 10, -4 }, { -23563, 10, -4 }, { 30207, 10, -4 }, { 27429, 10, -4 }, { 21435, 10, -4 }, { -19685, 10, -4 }, { 13205, 10, -4 }, { 17306, 10, -4 }, { -2979, 10, -4 }, { -8169, 10, -4 }, { 24275, 10, -4 }, { 13827, 10, -4 }, { -25124, 10, -4 }, { -27654, 10, -4 } }, z { { 11162, 10, -4 }, { 3095, 10, -4 }, { 4581, 10, -4 }, { -5982, 10, -4 }, { -13658, 10, -4 }, { 3619, 10, -4 }, { 1506, 10, -4 }, { 2066, 10, -4 }, { 3792, 10, -4 }, { 4694, 10, -4 }, { 306, 10, -3 }, { 2064, 10, -4 }, { 498, 10, -4 }, { 5671, 10, -4 }, { 286, 10, -4 }, { 6022, 10, -4 }, { 1597, 10, -4 }, { -6023, 10, -4 }, { 482, 10, -3 }, { -6954, 10, -4 }, { -1778, 10, -4 }, { -3403, 10, -4 }, { -11023, 10, -4 }, { -9712, 10, -4 }, { 1844, 10, -4 }, { 3587, 10, -4 }, { 3355, 10, -4 }, { 1415, 10, -4 }, { 11349, 10, -4 }, { 6462, 10, -4 }, { -7882, 10, -4 }, { 9051, 10, -4 }, { -2753, 10, -4 }, { -239, 10, -3 }, { -1604, 10, -3 }, { -1363, 10, -3 }, { -10929, 10, -4 }, { -17372, 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 "02A14D8300000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 788585, 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 { 45786, 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 { "10299344 5 18412829083974818859", "10595046 47 18408604725777777800", "10906281 52 18339095812657142451", "10968037 39 18408324380609425097", "11315181 36 17846781815220423249", "11524674 6 15626220230359677157", "11963148 33 18130780170411067902", "12166972 35 17967818236870518012", "12236239 1 18410857646409031324", "12516196 113 18273493476802334833", "13288520 33 18131349718192727721", "13533116 47 16298378016800941216", "13685833 64 13183024008195854404", "14123256 10 18408324388993709300", "14528608 73 18409168822629833396", "14767858 380 18335420196656140382", "14787075 74 18335701628509007377", "14856354 85 17989211456286977669", "15131766 46 15142959689287304350", "15142383 8 13110968591606177562", "15183329 4 18410011035219141869", "15352257 5 16559034887063248294", "15927050 60 17553756653217071752", "16993438 75 17750527354110140331", "17492 89 18049720720611004562", "18681886 176 18131063874390213097", "18927931 339 17203603801424479653", "19319366 153 18114174229469967874", "19489759 90 12829491441684267581", "20157964 124 17821451266508349044", "20554085 129 14056992858257576116", "21049683 118 17314781009798469648", "21049683 271 18262243321520528933", "21150785 3 18411419539673864807", "21267235 1 18343021134273183499", "21344244 78 17751337544894380200", "21781055 127 16629707110342466497", "220451 1 18343021069363416627", "221357 26 18413393116682479136", "22950370 63 18342454820716687353", "2297311 6 17203332199844482881", "2303208 19 15913326905337877903", "23035841 295 18273215287739011619", "23081809 10 18409165489313192875", "23522609 53 18197523798981903177", "23559900 14 18115307902850527265", "29717793 49 18341900667225651022", "3004659 81 18335420145517400842", "335352 9 18343014485948828117", "34797466 226 17203613709803573184", "3545911 37 17967256386312029768", "397830 11 15553581050205120795", "4073 2 17749399186243533523", "4325135 7 18408042896557587404", "4340502 62 16298390149835573970", "4463277 17 18410856542729270689", "474 4 17531258279323332164", "504579 68 18343292679037593165", "5385378 56 8430051878980662357", "54039377 194 18269274724935866095", "5486654 2 18411139134191697970", "59755656 520 17168143463752737690", "6328613 192 18337111173063870425", "7237137 82 18334574590900789141", "999808 66 18114754823802889667" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46812, 10, -2 }, { 1922, 10, -2 }, { 186, 10, -2 }, { 93, 10, -2 }, { 55, 10, -2 }, { 7, 10, -2 }, { -14, 10, -2 }, { 163, 10, -2 }, { -53, 10, -1 }, { 33, 10, -2 }, { -1, 10, -2 }, { -4, 10, -2 }, { 14, 10, -2 }, { -233, 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 { 1049415, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 246, 10, 0 } } } } }, 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 { 5, 12, 16, 8, 17, 25, 23, 24, 3, 21, 13, 7, 22, 11, 14, 9, 10, 20, 1, 19, 4, 18, 15, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "10 0.14", "11 -0.11", "12 -0.15", "13 0.34", "14 0.57", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.33", "20 0.41", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "38 0.4", "4 -0.62", "5 -0.9", "6 0.14", "7 -0.03", "8 -0.18", "9 -0.3" } }, { 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 { "9", "1 1 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 2 3 6 cation", "5 2 3 6 9 10 rings", "6 15 17 18 22 23 24 rings", "6 2 6 7 8 11 12 rings", "6 4 13 16 19 20 21 rings" } } }, count { heavy-atom 24, 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 } } }