PC-Compounds ::= { { id { id cid 4031878 }, 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 }, element { f, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19 }, aid2 { 16, 10, 8, 10, 20, 6, 9, 11, 28, 29, 7, 10, 11, 12, 9, 13, 14, 15, 16, 21, 17, 22, 18, 23, 19, 24, 19, 18, 25, 26, 27 }, order { single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, double, single, 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 }, conformers { { x { { -43643, 10, -4 }, { -345, 10, -3 }, { 18073, 10, -4 }, { 6987, 10, -4 }, { -14706, 10, -4 }, { -931, 10, -4 }, { -15526, 10, -4 }, { 26537, 10, -4 }, { 20861, 10, -4 }, { 436, 10, -3 }, { -21944, 10, -4 }, { -22839, 10, -4 }, { 40385, 10, -4 }, { 29312, 10, -4 }, { -35709, 10, -4 }, { -36603, 10, -4 }, { 48701, 10, -4 }, { 43174, 10, -4 }, { -43038, 10, -4 }, { 22211, 10, -4 }, { -17936, 10, -4 }, { 44761, 10, -4 }, { 25148, 10, -4 }, { -40852, 10, -4 }, { 59484, 10, -4 }, { 49657, 10, -4 }, { -53755, 10, -4 }, { -19546, 10, -4 }, { -4716, 10, -4 } }, y { { -9921, 10, -4 }, { 245, 10, -2 }, { 16613, 10, -4 }, { -8417, 10, -4 }, { 5364, 10, -4 }, { 1696, 10, -4 }, { -362, 10, -4 }, { 5723, 10, -4 }, { -669, 10, -3 }, { 15457, 10, -4 }, { 1473, 10, -4 }, { -4208, 10, -4 }, { 7334, 10, -4 }, { -17636, 10, -4 }, { -541, 10, -4 }, { -6222, 10, -4 }, { -3647, 10, -4 }, { -16125, 10, -4 }, { -439, 10, -3 }, { 25604, 10, -4 }, { -5664, 10, -4 }, { 17022, 10, -4 }, { -27421, 10, -4 }, { 851, 10, -4 }, { -2492, 10, -4 }, { -24683, 10, -4 }, { -5961, 10, -4 }, { 6639, 10, -4 }, { 6836, 10, -4 } }, z { { -20049, 10, -4 }, { -6783, 10, -4 }, { -4604, 10, -4 }, { 1423, 10, -4 }, { 24674, 10, -4 }, { -468, 10, -4 }, { 947, 10, -4 }, { -2382, 10, -4 }, { 477, 10, -4 }, { -4181, 10, -4 }, { 13184, 10, -4 }, { -10282, 10, -4 }, { -3165, 10, -4 }, { 2569, 10, -4 }, { 14197, 10, -4 }, { -9269, 10, -4 }, { -1059, 10, -4 }, { 1799, 10, -4 }, { 297, 10, -3 }, { -689, 10, -3 }, { -19872, 10, -4 }, { -5415, 10, -4 }, { 4834, 10, -4 }, { 23672, 10, -4 }, { -1654, 10, -4 }, { 3442, 10, -4 }, { 3753, 10, -4 }, { 33465, 10, -4 }, { 24228, 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 "003D858600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 675706, 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 { 40627, 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 { "10062212 137 18060705004943813971", "11370993 70 15357697487560290378", "11471102 20 18260830423403088564", "11578080 2 17843936257199956137", "12236239 1 18131637794149050515", "12363563 72 18114187397770274034", "12553582 1 18408612448313579334", "12633257 1 16343712023232444995", "13134695 92 18335139825312419276", "13140716 1 18118970428391993720", "13296909 8 17346037766610562721", "13544653 18 18259988145740294374", "13760787 5 18334863826835190148", "14289901 80 16558760009298637066", "14386348 63 17530972392502559762", "15375358 24 17603585248787188192", "15375462 189 18344150284773872248", "16945 1 18261683644500245100", "17357779 13 18040992929899446972", "17862501 102 17775286066643544874", "1813 80 18340223902939193148", "18186145 218 16877941624845071909", "200 152 18410853252520246411", "20279233 1 17313108553121160610", "20645477 70 18186524310769586202", "21267235 1 18336274461773338470", "221357 26 18114165442314384045", "22646028 1 18131068238124653198", "22646028 28 18272651246574045686", "23175994 123 17749116590612570045", "23402539 116 18409728434945240338", "23559900 14 16515680014525834946", "26918003 58 17675926495429445194", "2871803 45 18113616747178030218", "5104073 3 18191299391496388840", "573450 72 17489590052046156995", "602551 16 15984817181477646222", "77492 1 18059864990702358929" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36292, 10, -2 }, { 926, 10, -2 }, { 162, 10, -2 }, { 138, 10, -2 }, { 175, 10, -2 }, { 58, 10, -2 }, { 38, 10, -2 }, { -335, 10, -2 }, { -107, 10, -2 }, { 127, 10, -2 }, { -25, 10, -2 }, { -211, 10, -2 }, { -9, 10, -2 }, { -62, 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 { 807667, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1925, 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, 5, 4, 3, 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 { "29", "1 -0.19", "10 0.63", "11 0.1", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.19", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.37", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.4", "3 -0.55", "4 -0.63", "5 -0.9", "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 { 1, 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 cation", "1 5 donor", "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 19, 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 6 } } }