PC-Compounds ::= { { id { id cid 4628160 }, 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, 45, 46, 47, 48, 49 }, element { s, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 18, 18, 18, 18, 19, 19, 19, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 15, 17, 16, 22, 16, 20, 15, 17, 36, 17, 20, 41, 9, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 14, 13, 34, 35, 15, 16, 19, 20, 37, 38, 21, 39, 40, 23, 24, 42, 43, 44, 25, 45, 26, 46, 27, 47, 27, 48, 49 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 33467, 10, -4 }, { 75, 10, -2 }, { 14619, 10, -4 }, { 30736, 10, -4 }, { -14192, 10, -4 }, { 10518, 10, -4 }, { -11478, 10, -4 }, { 7047, 10, -3 }, { 56749, 10, -4 }, { 71749, 10, -4 }, { 45606, 10, -4 }, { 61237, 10, -4 }, { 47815, 10, -4 }, { 3173, 10, -3 }, { 24022, 10, -4 }, { 26034, 10, -4 }, { 2432, 10, -4 }, { -33806, 10, -4 }, { -41661, 10, -4 }, { -18836, 10, -4 }, { -56622, 10, -4 }, { 8004, 10, -4 }, { -63368, 10, -4 }, { -63707, 10, -4 }, { -77198, 10, -4 }, { -77537, 10, -4 }, { -84283, 10, -4 }, { 78374, 10, -4 }, { 71922, 10, -4 }, { 56469, 10, -4 }, { 55449, 10, -4 }, { 81778, 10, -4 }, { 70569, 10, -4 }, { 64179, 10, -4 }, { 60912, 10, -4 }, { 5336, 10, -4 }, { -35988, 10, -4 }, { -36679, 10, -4 }, { -38762, 10, -4 }, { -38927, 10, -4 }, { -16993, 10, -4 }, { -84, 10, -3 }, { 4823, 10, -4 }, { 14634, 10, -4 }, { -57955, 10, -4 }, { -58559, 10, -4 }, { -82451, 10, -4 }, { -83054, 10, -4 }, { -95052, 10, -4 } }, y { { 19808, 10, -4 }, { 31104, 10, -4 }, { -18916, 10, -4 }, { -29301, 10, -4 }, { -481, 10, -3 }, { 7417, 10, -4 }, { 15382, 10, -4 }, { -6248, 10, -4 }, { -12856, 10, -4 }, { 676, 10, -3 }, { -2889, 10, -4 }, { 17147, 10, -4 }, { 10713, 10, -4 }, { -5784, 10, -4 }, { 5641, 10, -4 }, { -18964, 10, -4 }, { 17442, 10, -4 }, { 6735, 10, -4 }, { -4684, 10, -4 }, { 4963, 10, -4 }, { -2871, 10, -4 }, { -31451, 10, -4 }, { 383, 10, -3 }, { -7903, 10, -4 }, { 55, 10, -2 }, { -6233, 10, -4 }, { 468, 10, -4 }, { -13257, 10, -4 }, { -4018, 10, -4 }, { -17604, 10, -4 }, { -20744, 10, -4 }, { 1099, 10, -3 }, { 4478, 10, -4 }, { 21574, 10, -4 }, { 25213, 10, -4 }, { -1114, 10, -4 }, { 7251, 10, -4 }, { 16339, 10, -4 }, { -5745, 10, -4 }, { -14232, 10, -4 }, { 22668, 10, -4 }, { -29673, 10, -4 }, { -35613, 10, -4 }, { -38404, 10, -4 }, { 7812, 10, -4 }, { -13126, 10, -4 }, { 10722, 10, -4 }, { -10145, 10, -4 }, { 177, 10, -3 } }, z { { 1938, 10, -4 }, { -15608, 10, -4 }, { -8635, 10, -4 }, { 4106, 10, -4 }, { 529, 10, -3 }, { -1248, 10, -4 }, { -6421, 10, -4 }, { 737, 10, -4 }, { 279, 10, -3 }, { 88, 10, -2 }, { 1956, 10, -4 }, { 4577, 10, -4 }, { 3018, 10, -4 }, { 299, 10, -4 }, { 112, 10, -4 }, { -1007, 10, -4 }, { -7288, 10, -4 }, { -2342, 10, -4 }, { 4134, 10, -4 }, { -521, 10, -4 }, { 3366, 10, -4 }, { -10655, 10, -4 }, { 13572, 10, -4 }, { -7545, 10, -4 }, { 12867, 10, -4 }, { -825, 10, -3 }, { 1956, 10, -4 }, { 365, 10, -3 }, { -9912, 10, -4 }, { 12676, 10, -4 }, { -4705, 10, -4 }, { 7527, 10, -4 }, { 19472, 10, -4 }, { -502, 10, -3 }, { 11988, 10, -4 }, { 711, 10, -4 }, { -13076, 10, -4 }, { 2108, 10, -4 }, { 14676, 10, -4 }, { -558, 10, -4 }, { -109, 10, -2 }, { -16829, 10, -4 }, { -1052, 10, -4 }, { -15884, 10, -4 }, { 22113, 10, -4 }, { -15565, 10, -4 }, { 2081, 10, -3 }, { -16748, 10, -4 }, { 1406, 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 "00469EC000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 723261, 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 { 40686, 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 { "10165383 225 18272086132954139488", "10299344 5 18059856173245244123", "10411042 1 17980765935976986454", "10670039 82 14201387284602301407", "11315181 36 17846780724815512729", "11719270 70 18413386536159546478", "12236239 1 17775004591967410615", "12596602 18 17346602967469628027", "12838862 33 18339344340554427939", "13383668 254 17201894051694996552", "13402501 40 18333168366904252010", "13533116 47 18342740710856715345", "1361 2 18411139125902794547", "13685833 64 18259703401940452657", "14117953 113 18408889537748905742", "14170010 4 18335421287488474304", "14251764 18 18201720669572339689", "14394314 77 18202005409341549681", "1454969 45 18408888455781078740", "15183329 4 17967247599151983153", "15419008 47 17167854275589711829", "15461852 350 16558741318619401693", "16120349 18 18341046410641098873", "20642791 13 18261395481848446189", "21267235 1 18409450250799766772", "21298829 104 18271812311408469353", "21315763 178 18202846556979006157", "21521721 280 18343299310377557072", "21623969 137 18409167701622283383", "22224240 67 18273210919720465290", "22956985 138 17608076578295323306", "23559900 14 18262798609505105665", "255183 451 17913781522627498638", "3178227 256 18410009949273190456", "394071 54 18410583877104751371", "4073 2 18261959656094361635", "4093350 32 17060341795348002238", "4325135 7 18272367568848824351", "4340502 62 18131350813077007500", "5104073 3 18264767653766456696", "5758199 1 18131069359137354898", "58260988 647 16557646131828384790", "6081469 158 16732978696578220066", "99344 41 18342739611941283767" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53578, 10, -2 }, { 2363, 10, -2 }, { 266, 10, -2 }, { 107, 10, -2 }, { 3324, 10, -2 }, { 55, 10, -2 }, { -7, 10, -2 }, { 104, 10, -2 }, { 651, 10, -2 }, { -348, 10, -2 }, { -11, 10, -1 }, { 9, 10, -1 }, { -24, 10, -2 }, { -26, 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 { 1108004, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3067, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 91, 67, 53, 89, 63, 120, 116, 104, 78, 18, 16, 6, 71, 76, 73, 107, 41, 110, 36, 61, 9, 135, 58, 10, 77, 130, 99, 115, 21, 59, 131, 94, 72, 56, 34, 7, 26, 43, 105, 69, 129, 12, 60, 111, 128, 48, 101, 125, 81, 62, 98, 90, 37, 23, 39, 55, 112, 113, 17, 93, 79, 29, 42, 70, 100, 38, 118, 117, 132, 92, 68, 121, 35, 30, 83, 54, 13, 49, 114, 95, 28, 22, 122, 25, 106, 86, 46, 32, 137, 88, 44, 31, 124, 8, 11, 97, 126, 64, 15, 139, 119, 103, 75, 1, 108, 24, 50, 127, 102, 74, 19, 133, 33, 5, 96, 51, 80, 136, 82, 123, 14, 109, 65, 4, 138, 45, 40, 27, 47, 66, 87, 20, 85, 57, 134, 84, 52, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "11 -0.18", "12 0.18", "13 -0.14", "14 -0.09", "15 0.1", "16 0.81", "17 0.5", "18 0.06", "19 0.14", "2 -0.38", "20 0.57", "21 -0.14", "22 0.28", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.43", "36 0.37", "4 -0.57", "41 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.49", "7 -0.49", "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 { 98, 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 { "8", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 11 13 14 15 rings", "6 21 23 24 25 26 27 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 27, 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 11 } } }