PC-Compounds ::= { { id { id cid 68950602 }, 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 }, element { f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 15, 16, 16, 17, 18, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 19, 11, 20, 14, 21, 5, 9, 15, 17, 19, 8, 9, 10, 12, 15, 13, 11, 22, 14, 16, 17, 14, 23, 24, 18, 25, 26, 19, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 53864, 10, -4 }, { -21833, 10, -4 }, { -43553, 10, -4 }, { -1398, 10, -3 }, { -1364, 10, -4 }, { 37033, 10, -4 }, { -492, 10, -3 }, { 7923, 10, -4 }, { -15869, 10, -4 }, { -703, 10, -3 }, { -19961, 10, -4 }, { 20001, 10, -4 }, { -28708, 10, -4 }, { -30814, 10, -4 }, { 9234, 10, -4 }, { 26127, 10, -4 }, { 25798, 10, -4 }, { 37699, 10, -4 }, { 42705, 10, -4 }, { -22575, 10, -4 }, { -49776, 10, -4 }, { 1254, 10, -4 }, { -37308, 10, -4 }, { 18885, 10, -4 }, { 22006, 10, -4 }, { 2151, 10, -3 }, { 42639, 10, -4 }, { -30987, 10, -4 }, { -13227, 10, -4 }, { -24137, 10, -4 }, { -59837, 10, -4 }, { -50585, 10, -4 }, { -44148, 10, -4 } }, y { { -17969, 10, -4 }, { -25485, 10, -4 }, { -8183, 10, -4 }, { 29117, 10, -4 }, { 34418, 10, -4 }, { -6358, 10, -4 }, { 7028, 10, -4 }, { 1247, 10, -3 }, { 15825, 10, -4 }, { -6851, 10, -4 }, { -12016, 10, -4 }, { 4457, 10, -4 }, { 10438, 10, -4 }, { -3355, 10, -4 }, { 26171, 10, -4 }, { -66, 10, -4 }, { 1068, 10, -4 }, { -7732, 10, -4 }, { -10576, 10, -4 }, { -32511, 10, -4 }, { -9891, 10, -4 }, { -13881, 10, -4 }, { 17103, 10, -4 }, { 31125, 10, -4 }, { 2291, 10, -4 }, { 4277, 10, -4 }, { -11367, 10, -4 }, { -28881, 10, -4 }, { -31415, 10, -4 }, { -43115, 10, -4 }, { -13855, 10, -4 }, { -288, 10, -4 }, { -17012, 10, -4 } }, z { { 2639, 10, -4 }, { 795, 10, -4 }, { -312, 10, -4 }, { -1695, 10, -4 }, { -1787, 10, -4 }, { 13221, 10, -4 }, { -54, 10, -3 }, { -637, 10, -4 }, { -109, 10, -3 }, { 88, 10, -4 }, { 174, 10, -4 }, { -102, 10, -4 }, { -994, 10, -4 }, { -369, 10, -4 }, { -1267, 10, -4 }, { -11737, 10, -4 }, { 12018, 10, -4 }, { -10907, 10, -4 }, { 1696, 10, -4 }, { -11602, 10, -4 }, { 1241, 10, -3 }, { 533, 10, -4 }, { -1426, 10, -4 }, { -1379, 10, -4 }, { -21517, 10, -4 }, { 21469, 10, -4 }, { -19844, 10, -4 }, { -1759, 10, -3 }, { -17191, 10, -4 }, { -9439, 10, -4 }, { 10795, 10, -4 }, { 17601, 10, -4 }, { 18528, 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 "041C1A4A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 88617, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30483, 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 { "10319926 262 18124571121955288026", "10616163 171 18265051341136783314", "11543360 7 15357701919960985097", "12236239 1 17676491601720205942", "12363563 72 18410016545646397364", "12403259 327 16271932657123346883", "12553582 1 18410009965767309350", "12633257 1 17704355484946166282", "12714826 92 17967805046714260605", "12788726 201 18335998492622830936", "13083527 12 17691938863442389736", "13140716 1 18268994370074694267", "13862211 1 18411136953039570407", "14022347 108 18265354891817841791", "15042514 8 18264494983551875569", "15442244 35 18268433619360559233", "15885798 251 18410015450683016025", "16752209 62 18189602878760333789", "16945 1 18411135822951319293", "17804303 29 18341612598762146712", "19141452 34 18130788992610768951", "19784866 135 18337951195066286378", "20028762 73 18129947905361350007", "20291156 8 18334857250834051882", "20600515 1 18201446890786685225", "20905425 154 18125444098878788134", "21029758 27 18261119586276566765", "21267235 1 18335430049200574810", "21501502 16 17981044438328802263", "21634736 98 18187935005773609756", "22182313 1 18198352749687290151", "2297311 6 18340216193762916910", "23184049 29 18338513174220019820", "2334 1 17906169903884737903", "23366157 5 17899977428332459461", "23402539 116 18272080574807197821", "23557571 272 18271810090931709860", "23559900 14 18340481176355581852", "2748010 2 18337377336144586829", "314173 41 18336273443317346174", "335352 9 18410012126979715901", "34934 24 18195250137789397116", "4340502 62 14548746114492644879", "465052 167 18262253221651800299", "5104073 3 18411704278847307393", "559249 180 18043526110606899786", "56633871 153 18342745130542242563", "602551 16 18341046299419887378", "7097593 13 18052820535778032913", "7364860 26 18125444360750577440", "77492 1 17459478749673174340", "7970288 3 18407760352182382867", "81228 2 18340216184677480384", "8863177 126 17679319713220807323", "9709674 26 18048596216236054787" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39821, 10, -2 }, { 855, 10, -2 }, { 322, 10, -2 }, { 102, 10, -2 }, { 257, 10, -2 }, { 102, 10, -2 }, { 8, 10, -2 }, { -624, 10, -2 }, { 176, 10, -2 }, { -14, 10, -1 }, { -74, 10, -2 }, { 36, 10, -2 }, { -37, 10, -2 }, { -23, 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 { 879625, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2169, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 1, 3, 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 { "24", "1 -0.19", "10 -0.15", "11 0.08", "13 -0.15", "14 0.08", "15 0.16", "16 -0.15", "17 0.16", "18 -0.15", "19 0.5", "2 -0.36", "20 0.28", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.36", "4 -0.31", "5 -0.31", "6 -0.62", "9 0.31" } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 6 acceptor", "6 4 5 7 8 9 15 rings", "6 6 12 16 17 18 19 rings", "6 7 9 10 11 13 14 rings" } } }, count { heavy-atom 21, 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 1 } } }