PC-Compounds ::= { { id { id cid 60598843 }, 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 }, element { f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 22, 12, 25, 28, 26, 29, 8, 10, 12, 9, 13, 14, 9, 30, 31, 32, 33, 11, 34, 35, 15, 16, 17, 36, 37, 38, 39, 40, 41, 18, 19, 42, 20, 43, 22, 44, 22, 45, 21, 46, 23, 24, 25, 47, 27, 48, 26, 27, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 12, lbottom 43, right 20, rtop 46, rbottom 21, parity opposite, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 50113, 10, -4 }, { 59567, 10, -4 }, { 10759, 10, -4 }, { -49246, 10, -4 }, { -67426, 10, -4 }, { 17903, 10, -4 }, { 968, 10, -3 }, { 15235, 10, -4 }, { 12023, 10, -4 }, { 31866, 10, -4 }, { 39257, 10, -4 }, { 8263, 10, -4 }, { -3813, 10, -4 }, { 1165, 10, -3 }, { 48119, 10, -4 }, { 37252, 10, -4 }, { -5757, 10, -4 }, { 54979, 10, -4 }, { 44109, 10, -4 }, { -14185, 10, -4 }, { -28123, 10, -4 }, { 52973, 10, -4 }, { -32194, 10, -4 }, { -37247, 10, -4 }, { -45388, 10, -4 }, { -54513, 10, -4 }, { -50441, 10, -4 }, { -39307, 10, -4 }, { -76106, 10, -4 }, { 23995, 10, -4 }, { 7124, 10, -4 }, { 362, 10, -3 }, { 20708, 10, -4 }, { 32417, 10, -4 }, { 36607, 10, -4 }, { -11571, 10, -4 }, { -5514, 10, -4 }, { -5262, 10, -4 }, { 10112, 10, -4 }, { 4813, 10, -4 }, { 21934, 10, -4 }, { 3053, 10, -3 }, { -8808, 10, -4 }, { 61879, 10, -4 }, { 42577, 10, -4 }, { -1082, 10, -3 }, { -24843, 10, -4 }, { -34239, 10, -4 }, { -5697, 10, -3 }, { -3564, 10, -3 }, { -31206, 10, -4 }, { -44135, 10, -4 }, { -85955, 10, -4 }, { -77379, 10, -4 }, { -72864, 10, -4 } }, y { { 13297, 10, -4 }, { -30031, 10, -4 }, { -12659, 10, -4 }, { 11277, 10, -4 }, { -8626, 10, -4 }, { 5164, 10, -4 }, { 3958, 10, -3 }, { 15902, 10, -4 }, { 28952, 10, -4 }, { 3477, 10, -4 }, { -544, 10, -3 }, { -348, 10, -3 }, { 38583, 10, -4 }, { 52715, 10, -4 }, { 49, 10, -4 }, { -19237, 10, -4 }, { -1293, 10, -4 }, { -8258, 10, -4 }, { -27545, 10, -4 }, { -11704, 10, -4 }, { -10873, 10, -4 }, { -22056, 10, -4 }, { -93, 10, -4 }, { -20859, 10, -4 }, { 701, 10, -4 }, { -9285, 10, -4 }, { -20064, 10, -4 }, { 21048, 10, -4 }, { -19242, 10, -4 }, { 17167, 10, -4 }, { 12762, 10, -4 }, { 27847, 10, -4 }, { 31476, 10, -4 }, { -928, 10, -4 }, { 13327, 10, -4 }, { 39307, 10, -4 }, { 46612, 10, -4 }, { 29225, 10, -4 }, { 60692, 10, -4 }, { 54394, 10, -4 }, { 53779, 10, -4 }, { -23758, 10, -4 }, { 8811, 10, -4 }, { -3985, 10, -4 }, { -38292, 10, -4 }, { -21665, 10, -4 }, { 7365, 10, -4 }, { -29322, 10, -4 }, { -28175, 10, -4 }, { 26037, 10, -4 }, { 16843, 10, -4 }, { 28749, 10, -4 }, { -171, 10, -2 }, { -19602, 10, -4 }, { -28849, 10, -4 } }, z { { -5134, 10, -4 }, { -21631, 10, -4 }, { 23439, 10, -4 }, { -14418, 10, -4 }, { -7625, 10, -4 }, { 10346, 10, -4 }, { -1761, 10, -4 }, { 794, 10, -4 }, { 793, 10, -3 }, { 14154, 10, -4 }, { 4601, 10, -4 }, { 15613, 10, -4 }, { -7359, 10, -4 }, { 4405, 10, -4 }, { -4668, 10, -4 }, { 5007, 10, -4 }, { 1098, 10, -3 }, { -13529, 10, -4 }, { -3855, 10, -4 }, { 10277, 10, -4 }, { 5571, 10, -4 }, { -13122, 10, -4 }, { -2288, 10, -4 }, { 8977, 10, -4 }, { -6745, 10, -4 }, { -3338, 10, -4 }, { 4524, 10, -4 }, { -17448, 10, -4 }, { -3697, 10, -4 }, { -5677, 10, -4 }, { -5834, 10, -4 }, { 14901, 10, -4 }, { 14163, 10, -4 }, { 24191, 10, -4 }, { 14996, 10, -4 }, { 353, 10, -4 }, { -14627, 10, -4 }, { -12841, 10, -4 }, { -2948, 10, -4 }, { 12807, 10, -4 }, { 8035, 10, -4 }, { 12224, 10, -4 }, { 8638, 10, -4 }, { -20742, 10, -4 }, { -3521, 10, -4 }, { 13058, 10, -4 }, { -5032, 10, -4 }, { 15107, 10, -4 }, { 756, 10, -3 }, { -841, 10, -3 }, { -23504, 10, -4 }, { -23556, 10, -4 }, { -7977, 10, -4 }, { 7176, 10, -4 }, { -784, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039CAA3B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 927336, 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 { 30451, 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 { "10366900 7 17458338655078487833", "10670039 82 17386002823794262319", "11386260 185 18337658837444710333", "11513181 2 18048875492384357895", "11828532 37 17969230108827552675", "12166972 35 18130788988478890641", "12788726 201 18189617129725430154", "12839892 36 10879985882919478305", "13533116 47 17561080340775687979", "14251757 5 18189334567695089157", "15001296 14 16515969293294540853", "15183329 4 18259985950664385691", "15210252 30 17530967986452020916", "15420108 30 17403436964181305208", "15475509 8 18340211795637362561", "15575132 122 15936682667454250151", "16067689 302 17830169462089394483", "16988056 13 18263641929974910908", "17349148 13 16415482661693995147", "17909252 39 18412546543862790440", "19311894 1 18195809566228831985", "21033650 10 17604719854577025920", "21365058 113 18410863165489765653", "22061861 79 18202562873725058071", "221357 26 18334008419679054273", "23536364 44 18335700477568924845", "23559900 14 18337949112492665259", "24771750 20 17540270056454756612", "3004659 81 17968091985369900578", "340366 18 18200308947791752807", "34797466 226 18336266824741230975", "437795 70 18334576807082249265", "437815 12 18411700980618047317", "46194498 28 18264486350693600997" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55469, 10, -2 }, { 1628, 10, -2 }, { 477, 10, -2 }, { 161, 10, -2 }, { 1318, 10, -2 }, { 759, 10, -2 }, { 5, 10, -2 }, { -1462, 10, -2 }, { 832, 10, -2 }, { -322, 10, -2 }, { 65, 10, -2 }, { -1, 10, 0 }, { -45, 10, -2 }, { 292, 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 { 1156853, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3183, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 66, 68, 106, 94, 78, 16, 17, 91, 46, 82, 100, 49, 85, 107, 95, 43, 55, 70, 7, 74, 73, 86, 96, 77, 101, 31, 56, 19, 50, 111, 60, 30, 41, 14, 76, 62, 84, 71, 8, 105, 24, 65, 38, 67, 113, 61, 80, 34, 92, 44, 45, 54, 28, 93, 57, 89, 75, 32, 40, 52, 6, 69, 64, 26, 90, 21, 27, 37, 115, 79, 36, 72, 13, 88, 29, 83, 87, 23, 98, 112, 22, 97, 109, 102, 48, 59, 35, 63, 4, 99, 53, 12, 25, 47, 33, 104, 2, 110, 81, 15, 9, 42, 51, 10, 20, 11, 58, 3, 5, 114, 39, 103, 108, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.19", "10 0.44", "11 -0.14", "12 0.62", "13 0.27", "14 0.27", "15 0.19", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.18", "21 0.03", "22 0.19", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 -0.15", "28 0.28", "29 0.28", "3 -0.57", "4 -0.36", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "6 -0.66", "7 -0.81", "8 0.3", "9 0.27" } }, { 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, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "6 11 15 16 18 19 22 rings", "6 21 23 24 25 26 27 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }