PC-Compounds ::= { { id { id cid 65434762 }, 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 { f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 14, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 17, 16, 21, 15, 8, 15, 30, 6, 31, 32, 7, 11, 22, 9, 10, 12, 13, 12, 23, 13, 24, 25, 26, 27, 28, 29, 15, 16, 17, 18, 19, 20, 33, 20, 34, 35, 36, 37, 38 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 11, below 22, 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, 38 }, conformers { { x { { -31957, 10, -4 }, { -19812, 10, -4 }, { -9278, 10, -4 }, { -2043, 10, -4 }, { 61042, 10, -4 }, { 54704, 10, -4 }, { 3985, 10, -3 }, { 12064, 10, -4 }, { 31824, 10, -4 }, { 33982, 10, -4 }, { 61099, 10, -4 }, { 17932, 10, -4 }, { 20089, 10, -4 }, { -25568, 10, -4 }, { -11696, 10, -4 }, { -29168, 10, -4 }, { -35296, 10, -4 }, { -42499, 10, -4 }, { -48626, 10, -4 }, { -52226, 10, -4 }, { -24416, 10, -4 }, { 57416, 10, -4 }, { 36247, 10, -4 }, { 40048, 10, -4 }, { 56717, 10, -4 }, { 71877, 10, -4 }, { 59692, 10, -4 }, { 12399, 10, -4 }, { 15644, 10, -4 }, { -5303, 10, -4 }, { 57942, 10, -4 }, { 71139, 10, -4 }, { -4605, 10, -3 }, { -56198, 10, -4 }, { -62609, 10, -4 }, { -15665, 10, -4 }, { -3133, 10, -3 }, { -28616, 10, -4 } }, y { { -26422, 10, -4 }, { 1944, 10, -3 }, { -18755, 10, -4 }, { 1477, 10, -4 }, { -2489, 10, -4 }, { -2835, 10, -4 }, { -1705, 10, -4 }, { 408, 10, -4 }, { -12065, 10, -4 }, { 9711, 10, -4 }, { 8181, 10, -4 }, { -11008, 10, -4 }, { 10767, 10, -4 }, { -3702, 10, -4 }, { -7761, 10, -4 }, { 9765, 10, -4 }, { -13447, 10, -4 }, { 13489, 10, -4 }, { -9723, 10, -4 }, { 3744, 10, -4 }, { 32933, 10, -4 }, { -12445, 10, -4 }, { -21023, 10, -4 }, { 17879, 10, -4 }, { 8234, 10, -4 }, { 6514, 10, -4 }, { 18166, 10, -4 }, { -19431, 10, -4 }, { 19712, 10, -4 }, { 10082, 10, -4 }, { -1055, 10, -3 }, { -3469, 10, -4 }, { 23732, 10, -4 }, { -1731, 10, -3 }, { 663, 10, -3 }, { 39264, 10, -4 }, { 34638, 10, -4 }, { 36017, 10, -4 } }, z { { -2219, 10, -4 }, { 3159, 10, -4 }, { 7534, 10, -4 }, { -1896, 10, -4 }, { -12422, 10, -4 }, { 888, 10, -4 }, { 169, 10, -4 }, { -1191, 10, -4 }, { 4948, 10, -4 }, { -5295, 10, -4 }, { 9532, 10, -4 }, { 4271, 10, -4 }, { -5975, 10, -4 }, { 521, 10, -4 }, { 232, 10, -3 }, { 1013, 10, -4 }, { -171, 10, -3 }, { -73, 10, -3 }, { -3453, 10, -4 }, { -2964, 10, -4 }, { 3502, 10, -4 }, { 5445, 10, -4 }, { 923, 10, -3 }, { -9113, 10, -4 }, { 19578, 10, -4 }, { 10622, 10, -4 }, { 5241, 10, -4 }, { 8172, 10, -4 }, { -10261, 10, -4 }, { -6232, 10, -4 }, { -17843, 10, -4 }, { -11414, 10, -4 }, { -484, 10, -4 }, { -5194, 10, -4 }, { -4325, 10, -4 }, { 5309, 10, -4 }, { 11824, 10, -4 }, { -6133, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E6748A00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 687622, 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 { 35521, 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 { "10366900 7 17845924169932502571", "10411042 1 18123187081476611303", "10616163 171 18411420626559690167", "11315181 36 18186522133199938156", "12107183 9 17615684038421153986", "12166972 35 17676773183712611381", "12236239 1 17967812734568466250", "12390115 104 17985840233129719161", "12507557 5 18334011704928342981", "12788726 201 18410289173449460321", "12916748 109 18410579465788209768", "13403585 85 18342450469878244232", "14341114 176 18410296887005040398", "14573314 32 18272657805600867798", "15183329 4 18338243665924620262", "15196674 1 18408322193948818984", "16087824 20 18411978033039232213", "17834072 33 18334576862890229644", "17844677 252 18272376365126501864", "18681886 176 18341046411025538650", "18927931 339 18412832408353580231", "19489759 90 18413388730934891888", "200 152 18409444804253682263", "20300324 65 18342457036951558025", "20511986 3 18115569505282090882", "20645477 70 16702029617657321854", "21033648 29 17131254797506849128", "21033650 10 18195274151484201604", "21267235 1 18336835277085744139", "2297311 6 18272377472710859229", "23402539 116 18411414029494568351", "23557571 272 17988648462592845744", "23559900 14 18341606066122391816", "300161 21 18335412456929991298", "335352 9 18411416225088058957", "34797466 226 17775289391549677172", "350125 39 18408040693292508077", "351380 180 18341893008702986408", "3545911 37 18410012126183091551", "4073 2 18114185285074100594", "4214541 1 18409729551647325852", "441001 317 18342737399083495672", "474 4 17530971301744331620", "5104073 3 18261675981830359256", "542803 24 17458345247294175926", "59755656 215 18341335509216278910", "59755656 520 16950281823721349419", "67856867 119 18262798604904339068", "9709674 26 18411707568792326839", "9965369 4 18262513694042994818", "9981440 41 18333734589728774747" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4032, 10, -1 }, { 1364, 10, -2 }, { 225, 10, -2 }, { 8, 10, -1 }, { 1176, 10, -2 }, { 93, 10, -2 }, { -4, 10, -2 }, { 49, 10, -2 }, { -93, 10, -2 }, { -281, 10, -2 }, { 3, 10, -1 }, { 69, 10, -2 }, { 2, 10, -2 }, { -29, 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 { 86208, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2238, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 7, 4, 6, 1, 9, 10, 8, 3, 5, 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 { "30", "1 -0.19", "10 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 0.54", "16 0.08", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.36", "32 0.36", "33 0.15", "34 0.15", "35 0.15", "4 -0.55", "5 -0.99", "6 0.41", "7 -0.14", "8 0.12", "9 -0.15" } }, { 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 { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 14 16 17 18 19 20 rings", "6 7 8 9 10 12 13 rings" } } }, count { heavy-atom 21, 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 } } }