PC-Compounds ::= { { id { id cid 39042 }, 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 }, element { cl, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 25, 7, 11, 18, 43, 18, 19, 10, 19, 40, 12, 13, 18, 9, 10, 26, 27, 14, 15, 28, 29, 16, 17, 30, 31, 32, 33, 34, 35, 16, 36, 17, 37, 38, 39, 20, 21, 22, 23, 41, 24, 42, 25, 44, 25, 45 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 49343, 10, -4 }, { -38398, 10, -4 }, { -54111, 10, -4 }, { -59944, 10, -4 }, { 39862, 10, -4 }, { 21081, 10, -4 }, { -3924, 10, -3 }, { 6406, 10, -4 }, { -5435, 10, -4 }, { 15932, 10, -4 }, { -27535, 10, -4 }, { -39911, 10, -4 }, { -27006, 10, -4 }, { -17126, 10, -4 }, { -4821, 10, -4 }, { -28201, 10, -4 }, { -15896, 10, -4 }, { -52077, 10, -4 }, { 32803, 10, -4 }, { 36916, 10, -4 }, { 503, 10, -2 }, { 27228, 10, -4 }, { 54169, 10, -4 }, { 31096, 10, -4 }, { 44567, 10, -4 }, { 11885, 10, -4 }, { 3062, 10, -4 }, { 10743, 10, -4 }, { 2428, 10, -3 }, { -47706, 10, -4 }, { -42377, 10, -4 }, { -30432, 10, -4 }, { -28027, 10, -4 }, { -1771, 10, -3 }, { -25753, 10, -4 }, { -17742, 10, -4 }, { 4193, 10, -4 }, { -37312, 10, -4 }, { -15348, 10, -4 }, { 16057, 10, -4 }, { 57904, 10, -4 }, { 16623, 10, -4 }, { -62425, 10, -4 }, { 64703, 10, -4 }, { 23499, 10, -4 } }, y { { -43123, 10, -4 }, { 23, 10, -3 }, { -29116, 10, -4 }, { -14486, 10, -4 }, { 22639, 10, -4 }, { 1685, 10, -3 }, { -10596, 10, -4 }, { 34178, 10, -4 }, { 25206, 10, -4 }, { 30181, 10, -4 }, { 8455, 10, -4 }, { -4728, 10, -4 }, { -19492, 10, -4 }, { 28039, 10, -4 }, { 13977, 10, -4 }, { 19644, 10, -4 }, { 5581, 10, -4 }, { -18005, 10, -4 }, { 14142, 10, -4 }, { -122, 10, -4 }, { -3137, 10, -4 }, { -9898, 10, -4 }, { -16527, 10, -4 }, { -23289, 10, -4 }, { -26604, 10, -4 }, { 34349, 10, -4 }, { 44505, 10, -4 }, { 30468, 10, -4 }, { 3726, 10, -3 }, { 2936, 10, -4 }, { -12521, 10, -4 }, { -366, 10, -4 }, { -28828, 10, -4 }, { -14874, 10, -4 }, { -2227, 10, -3 }, { 36774, 10, -4 }, { 11685, 10, -4 }, { 22117, 10, -4 }, { -2983, 10, -4 }, { 9449, 10, -4 }, { 4585, 10, -4 }, { -7753, 10, -4 }, { -33715, 10, -4 }, { -18964, 10, -4 }, { -31037, 10, -4 } }, z { { 1083, 10, -4 }, { 6388, 10, -4 }, { -6908, 10, -4 }, { 9333, 10, -4 }, { 4175, 10, -4 }, { -8145, 10, -4 }, { -2884, 10, -4 }, { 1558, 10, -4 }, { 2841, 10, -4 }, { -9778, 10, -4 }, { 5217, 10, -4 }, { -16953, 10, -4 }, { -886, 10, -4 }, { -422, 10, -3 }, { 11092, 10, -4 }, { -3029, 10, -4 }, { 12283, 10, -4 }, { 622, 10, -4 }, { -1194, 10, -4 }, { -63, 10, -3 }, { 812, 10, -4 }, { -1554, 10, -4 }, { 1352, 10, -4 }, { -1014, 10, -4 }, { 438, 10, -4 }, { 11075, 10, -4 }, { -64, 10, -4 }, { -19425, 10, -4 }, { -10237, 10, -4 }, { -1773, 10, -3 }, { -24262, 10, -4 }, { -20257, 10, -4 }, { -6545, 10, -4 }, { -4362, 10, -4 }, { 9642, 10, -4 }, { -10657, 10, -4 }, { 16716, 10, -4 }, { -8396, 10, -4 }, { 18938, 10, -4 }, { -12921, 10, -4 }, { 1486, 10, -4 }, { -2344, 10, -4 }, { -4472, 10, -4 }, { 2472, 10, -4 }, { -1664, 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 "0000988200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 762229, 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 { 45742, 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 { "10074138 170 16772126721822038057", "10622 236 18262229998468432954", "10693767 8 18197483229559367695", "11069576 57 18262524809312868804", "11135926 11 18193553595764239980", "11455722 242 18195820570895504910", "11552529 35 17981605966827630736", "12107183 9 18270415893066233537", "12166972 35 17894917334187623678", "12422481 6 17988098690247707659", "13989917 61 18120380014847101275", "14429380 30 18335705997034761338", "1454969 45 18335704988308114956", "14866123 147 18196374719827309553", "15163728 17 13479403917193329137", "15352361 1 18410293588454248320", "15475509 35 17843120561595496211", "17492 89 18410573951076887210", "17974551 9 14975490568376727300", "19141452 34 18123194506567763464", "20567600 247 18126844026758294935", "20645477 70 18115587208847894609", "20775438 99 17977930608140505971", "20775530 9 18342172241775223406", "21133410 171 17392994575212420307", "21344244 181 17684626759068486653", "22393880 68 17895746301319031488", "23559900 14 18266449924365076944", "23569914 152 17979036494358794231", "3246872 21 18410851049603885710", "345986 75 17775013418162433265", "3680242 22 18341065094059786971", "44062 13 18263643961631046349", "46194498 28 17460028694128098469", "463206 1 18268149949165242299", "5104073 3 18202562843860552928", "56633871 153 18196383519702927137", "6431902 208 18410288086701726406", "6433294 58 18267305515650333506", "7970288 3 18410855468739838546", "88748 71 18409171004293806749", "9709674 26 18260838089740799312" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4879, 10, -1 }, { 1346, 10, -2 }, { 488, 10, -2 }, { 99, 10, -2 }, { 6, 10, -2 }, { 48, 10, -2 }, { -9, 10, -2 }, { 15, 10, 0 }, { -11, 10, -2 }, { -23, 10, -1 }, { -42, 10, -2 }, { 84, 10, -2 }, { -13, 10, -2 }, { -5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1025142, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2746, 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, 98, 16, 109, 133, 38, 103, 111, 18, 127, 37, 78, 77, 24, 122, 97, 58, 11, 106, 115, 87, 80, 13, 53, 36, 82, 46, 34, 120, 123, 116, 23, 114, 10, 35, 75, 107, 96, 6, 93, 90, 40, 79, 85, 68, 39, 131, 45, 31, 108, 70, 86, 104, 5, 43, 128, 47, 19, 8, 4, 20, 65, 29, 71, 25, 49, 44, 66, 119, 72, 33, 88, 63, 129, 59, 9, 15, 110, 42, 94, 130, 124, 84, 57, 48, 91, 118, 17, 32, 21, 121, 61, 74, 14, 99, 60, 126, 132, 67, 28, 51, 73, 95, 26, 117, 2, 92, 134, 56, 69, 101, 105, 50, 55, 76, 3, 100, 81, 64, 30, 135, 7, 62, 12, 112, 22, 102, 125, 54, 41, 89, 27, 83, 113, 136, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.18", "10 0.3", "11 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.66", "19 0.54", "2 -0.36", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.18", "3 -0.65", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.5", "44 0.15", "45 0.15", "5 -0.57", "6 -0.73", "7 0.34", "8 0.14", "9 -0.14" } }, { 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 { 8, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 3 4 18 anion", "3 7 12 13 hydrophobe", "6 20 21 22 23 24 25 rings", "6 9 11 14 15 16 17 rings" } } }, count { heavy-atom 25, 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 2 } } }