PC-Compounds ::= { { id { id cid 5022824 }, 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, 41, 42, 43, 44 }, element { cl, f, f, f, o, o, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 27, 28, 28, 30, 30, 31, 31, 32 }, aid2 { 26, 19, 19, 19, 16, 18, 13, 29, 44, 29, 10, 13, 14, 12, 12, 13, 15, 19, 17, 20, 16, 33, 21, 22, 34, 23, 24, 25, 35, 23, 36, 26, 29, 37, 27, 28, 26, 38, 30, 39, 31, 40, 32, 41, 32, 42, 43 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 12, lbottom 13, right 15, rtop 16, rbottom 33, parity any, type planar } }, 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, 41, 42, 43, 44 }, conformers { { x { { 53756, 10, -4 }, { 993, 10, -4 }, { 20775, 10, -4 }, { 18775, 10, -4 }, { -24951, 10, -4 }, { -3041, 10, -4 }, { 1383, 10, -3 }, { 29216, 10, -4 }, { 18189, 10, -4 }, { 22966, 10, -4 }, { 188, 10, -4 }, { 12606, 10, -4 }, { 4221, 10, -4 }, { 26447, 10, -4 }, { -12266, 10, -4 }, { -2445, 10, -3 }, { 21757, 10, -4 }, { -37318, 10, -4 }, { 13293, 10, -4 }, { 39564, 10, -4 }, { -35516, 10, -4 }, { 30077, 10, -4 }, { -44208, 10, -4 }, { -40412, 10, -4 }, { 47885, 10, -4 }, { 43141, 10, -4 }, { -52867, 10, -4 }, { -30998, 10, -4 }, { 24685, 10, -4 }, { -55877, 10, -4 }, { -3401, 10, -3 }, { -4645, 10, -3 }, { -14402, 10, -4 }, { 11804, 10, -4 }, { 43469, 10, -4 }, { -3749, 10, -3 }, { -54233, 10, -4 }, { 58033, 10, -4 }, { -60428, 10, -4 }, { -21221, 10, -4 }, { -65561, 10, -4 }, { -26677, 10, -4 }, { -48794, 10, -4 }, { 10255, 10, -4 } }, y { { -37283, 10, -4 }, { 50592, 10, -4 }, { 51356, 10, -4 }, { 47555, 10, -4 }, { 7062, 10, -4 }, { -457, 10, -4 }, { -41725, 10, -4 }, { -45635, 10, -4 }, { 9646, 10, -4 }, { 22441, 10, -4 }, { 23035, 10, -4 }, { 30359, 10, -4 }, { 8997, 10, -4 }, { -1423, 10, -4 }, { 27716, 10, -4 }, { 19781, 10, -4 }, { -14149, 10, -4 }, { 2919, 10, -4 }, { 45, 10, -1 }, { 27, 10, -4 }, { 24355, 10, -4 }, { -25282, 10, -4 }, { 13187, 10, -4 }, { -1078, 10, -3 }, { -11105, 10, -4 }, { -2376, 10, -3 }, { -161, 10, -2 }, { -1891, 10, -3 }, { -38307, 10, -4 }, { -29413, 10, -4 }, { -32223, 10, -4 }, { -37474, 10, -4 }, { 38242, 10, -4 }, { -15587, 10, -4 }, { 9775, 10, -4 }, { 34245, 10, -4 }, { 12837, 10, -4 }, { -9752, 10, -4 }, { -10083, 10, -4 }, { -15204, 10, -4 }, { -33505, 10, -4 }, { -38502, 10, -4 }, { -47839, 10, -4 }, { -50494, 10, -4 } }, z { { 6049, 10, -4 }, { -4893, 10, -4 }, { 4237, 10, -4 }, { -17135, 10, -4 }, { -717, 10, -4 }, { 4644, 10, -4 }, { 3461, 10, -4 }, { -12806, 10, -4 }, { 804, 10, -4 }, { -1945, 10, -4 }, { 118, 10, -4 }, { -2362, 10, -4 }, { 2254, 10, -4 }, { 2, 10, -1 }, { 452, 10, -4 }, { 302, 10, -3 }, { -1449, 10, -4 }, { 3101, 10, -4 }, { -5049, 10, -4 }, { 6653, 10, -4 }, { 9003, 10, -4 }, { -261, 10, -4 }, { 9126, 10, -4 }, { 13, 10, -3 }, { 7839, 10, -4 }, { 4384, 10, -4 }, { 3617, 10, -4 }, { -6264, 10, -4 }, { -3982, 10, -4 }, { 743, 10, -4 }, { -9138, 10, -4 }, { -5635, 10, -4 }, { -782, 10, -4 }, { -5562, 10, -4 }, { 947, 10, -3 }, { 12887, 10, -4 }, { 13154, 10, -4 }, { 11494, 10, -4 }, { 8596, 10, -4 }, { -9222, 10, -4 }, { 3468, 10, -4 }, { -14116, 10, -4 }, { -7876, 10, -4 }, { 897, 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 "004CA46800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 105641, 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 { 50842, 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 { "10319688 45 18193552268840313152", "10622 236 17770766103988213447", "11014199 57 18411139104248142259", "11069576 57 18051116292744658687", "11135926 11 17977659037800874413", "11136131 41 17902778993024370642", "11756154 67 18195534696689971247", "11963148 33 18192147093292492690", "12107183 9 18341060640569000745", "1361 2 18193274315916302384", "138480 1 18410292540308115855", "13911987 19 17180817771168767069", "144659 178 18409173199069931854", "14790565 3 17401207171563344005", "15250474 111 18269838782425742771", "15320467 1 18339359794074554203", "15361156 5 18045521732986013602", "15400415 2 16825304413348388392", "17492 89 18338516447544496075", "18608769 82 18268708300190332794", "19301676 85 18121491359579061775", "19319366 153 17620469546943655933", "20028762 73 17982453994839867060", "21133410 52 18125145281515128686", "21796203 349 17975454348976992490", "229767 44 17982178812174972169", "23559900 14 18339349847383282521", "325973 47 18122343751024824155", "3882209 13 17978187700735537543", "4409770 3 17756700837011209989", "463206 1 18335709282146432307", "5080951 261 17101982319416250154", "5265222 85 16970288236742191598", "5309563 4 18410008814916553458", "56633871 153 18340213973312323865", "613672 6 18266436759741103823", "7097593 13 18412267207684171853" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60515, 10, -2 }, { 1129, 10, -2 }, { 807, 10, -2 }, { 91, 10, -2 }, { 302, 10, -2 }, { 482, 10, -2 }, { 12, 10, -2 }, { -1403, 10, -2 }, { -21, 10, -1 }, { -283, 10, -2 }, { 236, 10, -2 }, { -8, 10, -2 }, { 11, 10, -2 }, { -148, 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 { 1345101, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3243, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 28, 33, 32, 7, 14, 9, 22, 19, 29, 27, 4, 23, 16, 31, 34, 8, 25, 3, 15, 17, 24, 30, 5, 13, 21, 11, 18, 12, 26, 20, 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 { "44", "1 -0.18", "10 -0.51", "11 0.03", "12 0.37", "13 0.62", "14 0.12", "15 -0.11", "16 0.09", "17 -0.15", "18 0.09", "19 1.08", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.09", "23 -0.15", "24 0.05", "25 -0.15", "26 0.18", "27 -0.15", "28 -0.15", "29 0.63", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.5", "5 -0.28", "6 -0.57", "7 -0.65", "8 -0.57", "9 -0.11" } }, { 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 { 52, 10, -1 } }, { 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 { "10", "1 10 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 29 anion", "5 5 16 18 21 23 rings", "5 9 10 11 12 13 rings", "6 14 17 20 22 25 26 rings", "6 24 27 28 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }