PC-Compounds ::= { { id { id cid 69437412 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { cl, f, o, o, o, n, n, n, n, n, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 28, 29, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 35, 31, 16, 19, 17, 20, 29, 13, 15, 17, 18, 22, 23, 24, 28, 27, 30, 57, 27, 28, 12, 13, 16, 36, 14, 37, 38, 39, 40, 15, 41, 42, 43, 44, 45, 46, 18, 47, 48, 20, 21, 26, 24, 49, 50, 51, 52, 53, 54, 55, 25, 26, 27, 56, 58, 59, 60, 61, 31, 32, 33, 34, 62, 35, 63, 35, 64 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 16, below 36, parity clockwise, type tetrahedral } }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 97809, 10, -4 }, { 5054, 10, -3 }, { -19064, 10, -4 }, { -59724, 10, -4 }, { 2355, 10, -4 }, { -56413, 10, -4 }, { -63113, 10, -4 }, { 7056, 10, -4 }, { 39565, 10, -4 }, { 29759, 10, -4 }, { -42437, 10, -4 }, { -39838, 10, -4 }, { -55716, 10, -4 }, { -41213, 10, -4 }, { -54517, 10, -4 }, { -30829, 10, -4 }, { -58936, 10, -4 }, { -60737, 10, -4 }, { -7173, 10, -4 }, { 3487, 10, -4 }, { -5863, 10, -4 }, { -59791, 10, -4 }, { -77067, 10, -4 }, { 5981, 10, -4 }, { 16676, 10, -4 }, { 15437, 10, -4 }, { 28342, 10, -4 }, { 18885, 10, -4 }, { 13781, 10, -4 }, { 53387, 10, -4 }, { 58622, 10, -4 }, { 61892, 10, -4 }, { 7236, 10, -3 }, { 7563, 10, -3 }, { 80864, 10, -4 }, { -43191, 10, -4 }, { -47172, 10, -4 }, { -29985, 10, -4 }, { -57191, 10, -4 }, { -64069, 10, -4 }, { -40427, 10, -4 }, { -32945, 10, -4 }, { -62866, 10, -4 }, { -54941, 10, -4 }, { -29884, 10, -4 }, { -32885, 10, -4 }, { -68909, 10, -4 }, { -51345, 10, -4 }, { -13976, 10, -4 }, { -65811, 10, -4 }, { -61374, 10, -4 }, { -49203, 10, -4 }, { -78507, 10, -4 }, { -84036, 10, -4 }, { -80051, 10, -4 }, { 23991, 10, -4 }, { 37119, 10, -4 }, { 19688, 10, -4 }, { 11083, 10, -4 }, { 16344, 10, -4 }, { 22266, 10, -4 }, { 57948, 10, -4 }, { 76294, 10, -4 }, { 82137, 10, -4 } }, y { { 8175, 10, -4 }, { 13898, 10, -4 }, { -17785, 10, -4 }, { 12511, 10, -4 }, { -33866, 10, -4 }, { -6152, 10, -4 }, { 29448, 10, -4 }, { 21227, 10, -4 }, { -1636, 10, -4 }, { 19433, 10, -4 }, { -20095, 10, -4 }, { -2958, 10, -3 }, { -12603, 10, -4 }, { -22583, 10, -4 }, { -15195, 10, -4 }, { -10323, 10, -4 }, { 7377, 10, -4 }, { 16029, 10, -4 }, { -12222, 10, -4 }, { -20301, 10, -4 }, { 1695, 10, -4 }, { 39424, 10, -4 }, { 31125, 10, -4 }, { 7825, 10, -4 }, { -441, 10, -4 }, { -14441, 10, -4 }, { 6048, 10, -4 }, { 26301, 10, -4 }, { -4139, 10, -3 }, { 705, 10, -4 }, { 8541, 10, -4 }, { -4818, 10, -4 }, { 10852, 10, -4 }, { -251, 10, -3 }, { 5327, 10, -4 }, { -26284, 10, -4 }, { -37742, 10, -4 }, { -34311, 10, -4 }, { -5512, 10, -4 }, { -19701, 10, -4 }, { -29961, 10, -4 }, { -15511, 10, -4 }, { -22302, 10, -4 }, { -9727, 10, -4 }, { -3941, 10, -4 }, { -3963, 10, -4 }, { 12349, 10, -4 }, { 15553, 10, -4 }, { 8179, 10, -4 }, { 38163, 10, -4 }, { 49562, 10, -4 }, { 38737, 10, -4 }, { 41111, 10, -4 }, { 30013, 10, -4 }, { 24017, 10, -4 }, { -20409, 10, -4 }, { -9159, 10, -4 }, { 37103, 10, -4 }, { -51976, 10, -4 }, { -39518, 10, -4 }, { -39802, 10, -4 }, { -10937, 10, -4 }, { 16978, 10, -4 }, { -6878, 10, -4 } }, z { { 3232, 10, -4 }, { -14021, 10, -4 }, { -13789, 10, -4 }, { 1931, 10, -3 }, { -6164, 10, -4 }, { 5878, 10, -4 }, { 756, 10, -4 }, { -5293, 10, -4 }, { 6254, 10, -4 }, { 2583, 10, -4 }, { -92, 10, -2 }, { 262, 10, -3 }, { -7302, 10, -4 }, { 1615, 10, -3 }, { 17228, 10, -4 }, { -11278, 10, -4 }, { 8121, 10, -4 }, { -4096, 10, -4 }, { -9761, 10, -4 }, { -5963, 10, -4 }, { -9497, 10, -4 }, { -9489, 10, -4 }, { 4998, 10, -4 }, { -5484, 10, -4 }, { -1672, 10, -4 }, { -1909, 10, -4 }, { 2275, 10, -4 }, { -1271, 10, -4 }, { -2109, 10, -4 }, { 5523, 10, -4 }, { -4763, 10, -4 }, { 15102, 10, -4 }, { -5468, 10, -4 }, { 14394, 10, -4 }, { 4108, 10, -4 }, { -18242, 10, -4 }, { 2192, 10, -4 }, { 1874, 10, -4 }, { -15468, 10, -4 }, { -7756, 10, -4 }, { 24213, 10, -4 }, { 17501, 10, -4 }, { 1718, 10, -3 }, { 267, 10, -2 }, { -2408, 10, -4 }, { -19973, 10, -4 }, { -10396, 10, -4 }, { -9744, 10, -4 }, { -12742, 10, -4 }, { -18561, 10, -4 }, { -5646, 10, -4 }, { -12228, 10, -4 }, { 9282, 10, -4 }, { -3396, 10, -4 }, { 12766, 10, -4 }, { 1007, 10, -4 }, { 12635, 10, -4 }, { -1143, 10, -4 }, { -2862, 10, -4 }, { 8375, 10, -4 }, { -8852, 10, -4 }, { 23175, 10, -4 }, { -13539, 10, -4 }, { 21926, 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 "042387E400000016" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1255102, 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 { 55998, 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 { "11103572 155 18040992895925077554", "11135926 11 18336819810481062047", "11136131 41 18193274096419874139", "11146851 88 18343300349965955673", "11973863 73 18114169810396110264", "12133447 93 18272380771884079044", "13782708 43 13479672215542607528", "14294032 229 18342730836885105742", "14466204 15 18412545427175814393", "14767858 380 8935012464325050978", "14790565 3 18265339584528200885", "14856354 85 18335701706103944111", "15183329 4 18338793515726323718", "15444296 121 18113903809390150627", "15461852 350 17131824409165594949", "20156587 191 18193557757708908382", "23522609 53 17895773892521654076", "3178227 256 18261679271970583730", "335352 9 18338788044091333534", "4938544 92 18410573994522315379", "54039377 194 10953749898024886849", "6086070 43 16988548118117366483", "6371380 46 18272082851187330906", "7226269 152 17632302318924471058" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67237, 10, -2 }, { 2527, 10, -2 }, { 406, 10, -2 }, { 135, 10, -2 }, { 2523, 10, -2 }, { 16, 10, -2 }, { -37, 10, -2 }, { -1597, 10, -2 }, { -772, 10, -2 }, { -804, 10, -2 }, { 57, 10, -2 }, { -91, 10, -2 }, { 3, 10, -1 }, { -24, 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 { 1432152, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3756, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 22, 159, 9, 141, 13, 42, 91, 36, 65, 136, 20, 160, 90, 121, 89, 148, 146, 93, 15, 110, 99, 84, 37, 63, 116, 52, 69, 70, 108, 96, 123, 158, 23, 45, 64, 120, 156, 51, 68, 157, 27, 142, 102, 34, 85, 126, 132, 119, 35, 103, 47, 135, 12, 87, 145, 152, 33, 98, 131, 155, 57, 100, 54, 56, 94, 41, 78, 129, 10, 153, 58, 74, 92, 117, 113, 72, 77, 28, 4, 124, 109, 11, 88, 73, 16, 112, 66, 46, 150, 30, 71, 122, 138, 43, 143, 29, 127, 154, 118, 3, 140, 134, 128, 18, 14, 48, 61, 32, 95, 105, 125, 81, 114, 111, 76, 50, 24, 40, 104, 101, 55, 97, 59, 21, 44, 107, 133, 60, 38, 8, 86, 106, 79, 151, 31, 39, 17, 25, 2, 7, 149, 62, 137, 1, 139, 144, 6, 82, 53, 26, 115, 80, 130, 19, 75, 83, 67, 147, 5, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.18", "10 -0.62", "13 0.3", "15 0.3", "16 0.28", "17 0.57", "18 0.33", "19 0.08", "2 -0.19", "20 0.08", "21 -0.15", "22 0.27", "23 0.27", "24 0.31", "26 -0.15", "27 0.41", "28 0.47", "29 0.28", "3 -0.36", "30 0.1", "31 0.19", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.18", "4 -0.57", "49 0.15", "5 -0.36", "56 0.15", "57 0.4", "58 0.15", "6 -0.66", "62 0.15", "63 0.15", "64 0.15", "7 -0.81", "8 -0.62", "9 -0.6" } }, { 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 { 102, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 9 donor", "3 8 10 28 cation", "3 9 10 27 cation", "6 19 20 21 24 25 26 rings", "6 30 31 32 33 34 35 rings", "6 6 11 12 13 14 15 rings", "6 8 10 24 25 27 28 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }