PC-Compounds ::= { { id { id cid 56656256 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 6, 9, 10, 9, 20, 13, 20, 5, 13, 47, 31, 7, 11, 8, 12, 9, 13, 14, 15, 16, 17, 18, 19, 21, 38, 22, 39, 24, 40, 25, 41, 26, 42, 27, 43, 44, 23, 45, 23, 46, 30, 28, 48, 28, 49, 29, 50, 29, 51, 52, 53, 54, 55, 56, 32, 57, 33, 34, 35, 58, 36, 59, 37, 60, 37, 61, 62 }, order { single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, double, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 31, rtop 32, rbottom 57, parity same, 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, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 21007, 10, -4 }, { 8282, 10, -4 }, { -15772, 10, -4 }, { -25424, 10, -4 }, { -37809, 10, -4 }, { 18246, 10, -4 }, { 4547, 10, -4 }, { -1218, 10, -4 }, { 928, 10, -3 }, { 33767, 10, -4 }, { 28642, 10, -4 }, { -1894, 10, -4 }, { -14103, 10, -4 }, { 42593, 10, -4 }, { 3765, 10, -3 }, { 37863, 10, -4 }, { 29406, 10, -4 }, { -5037, 10, -4 }, { -5001, 10, -4 }, { -4629, 10, -4 }, { 55301, 10, -4 }, { 50356, 10, -4 }, { 59182, 10, -4 }, { 4785, 10, -3 }, { 39394, 10, -4 }, { -11287, 10, -4 }, { -11252, 10, -4 }, { 48616, 10, -4 }, { -14395, 10, -4 }, { 7277, 10, -3 }, { -47212, 10, -4 }, { -61463, 10, -4 }, { -7128, 10, -3 }, { -65136, 10, -4 }, { -8477, 10, -3 }, { -78626, 10, -4 }, { -88443, 10, -4 }, { 3972, 10, -3 }, { 3095, 10, -3 }, { 37362, 10, -4 }, { 22547, 10, -4 }, { -2751, 10, -4 }, { -2624, 10, -4 }, { -6308, 10, -4 }, { 62081, 10, -4 }, { 53279, 10, -4 }, { -24091, 10, -4 }, { 55011, 10, -4 }, { 40033, 10, -4 }, { -13749, 10, -4 }, { -13675, 10, -4 }, { 56397, 10, -4 }, { -19267, 10, -4 }, { 7986, 10, -3 }, { 72709, 10, -4 }, { 76336, 10, -4 }, { -4499, 10, -3 }, { -68567, 10, -4 }, { -57708, 10, -4 }, { -92415, 10, -4 }, { -8149, 10, -3 }, { -98947, 10, -4 } }, y { { 8909, 10, -4 }, { 29385, 10, -4 }, { 25627, 10, -4 }, { 3851, 10, -4 }, { 9109, 10, -4 }, { -4519, 10, -4 }, { -6074, 10, -4 }, { 6882, 10, -4 }, { 15982, 10, -4 }, { 14656, 10, -4 }, { -14653, 10, -4 }, { -18928, 10, -4 }, { 12202, 10, -4 }, { 11761, 10, -4 }, { 233, 10, -2 }, { -14948, 10, -4 }, { -24093, 10, -4 }, { -25456, 10, -4 }, { -24864, 10, -4 }, { 33281, 10, -4 }, { 1751, 10, -3 }, { 29048, 10, -4 }, { 26154, 10, -4 }, { -24682, 10, -4 }, { -3383, 10, -3 }, { -37921, 10, -4 }, { -37331, 10, -4 }, { -34124, 10, -4 }, { -43859, 10, -4 }, { 32295, 10, -4 }, { 231, 10, -4 }, { 3971, 10, -4 }, { -5935, 10, -4 }, { 17422, 10, -4 }, { -2391, 10, -4 }, { 20968, 10, -4 }, { 11061, 10, -4 }, { 5201, 10, -4 }, { 25607, 10, -4 }, { -7803, 10, -4 }, { -23901, 10, -4 }, { -20943, 10, -4 }, { -19906, 10, -4 }, { 43994, 10, -4 }, { 15191, 10, -4 }, { 35736, 10, -4 }, { -6175, 10, -4 }, { -24932, 10, -4 }, { -41139, 10, -4 }, { -42998, 10, -4 }, { -41952, 10, -4 }, { -41698, 10, -4 }, { -53562, 10, -4 }, { 25875, 10, -4 }, { 4216, 10, -3 }, { 33716, 10, -4 }, { -10605, 10, -4 }, { -16457, 10, -4 }, { 25351, 10, -4 }, { -10103, 10, -4 }, { 31441, 10, -4 }, { 13822, 10, -4 } }, z { { 229, 10, -4 }, { 706, 10, -4 }, { 591, 10, -4 }, { 59, 10, -4 }, { 174, 10, -4 }, { -96, 10, -4 }, { -148, 10, -4 }, { 156, 10, -4 }, { 385, 10, -4 }, { 382, 10, -4 }, { -326, 10, -4 }, { -463, 10, -4 }, { 271, 10, -4 }, { 10789, 10, -4 }, { -9854, 10, -4 }, { -10786, 10, -4 }, { 9913, 10, -4 }, { 11454, 10, -4 }, { -12698, 10, -4 }, { 785, 10, -4 }, { 10959, 10, -4 }, { -9684, 10, -4 }, { 722, 10, -4 }, { -11008, 10, -4 }, { 9692, 10, -4 }, { 1114, 10, -3 }, { -13013, 10, -4 }, { -769, 10, -4 }, { -1094, 10, -4 }, { 894, 10, -4 }, { -47, 10, -4 }, { 27, 10, -4 }, { -219, 10, -4 }, { 361, 10, -4 }, { -132, 10, -4 }, { 448, 10, -4 }, { 2, 10, -2 }, { 18969, 10, -4 }, { -18101, 10, -4 }, { -18967, 10, -4 }, { 18332, 10, -4 }, { 21081, 10, -4 }, { -2208, 10, -3 }, { 1038, 10, -4 }, { 1913, 10, -3 }, { -17737, 10, -4 }, { -18, 10, -3 }, { -1917, 10, -3 }, { 177, 10, -2 }, { 2042, 10, -3 }, { -22538, 10, -4 }, { -937, 10, -4 }, { -1338, 10, -4 }, { -4425, 10, -4 }, { -3867, 10, -4 }, { 11153, 10, -4 }, { -305, 10, -4 }, { -477, 10, -4 }, { 561, 10, -4 }, { -323, 10, -4 }, { 708, 10, -4 }, { 268, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0360818000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1273807, 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 { 51027, 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 { "10006869 2 18412822473835579554", "10050765 1 18338236071563097875", "10411042 1 18049158866090501994", "10675989 125 18408882910752264454", "10906281 52 18262513835866514578", "11135609 187 18412545431550448929", "12522641 33 18335701662927189901", "13140716 1 18124313796889066296", "13383668 362 18340189848481672258", "1361 2 18410294696798371649", "13617811 41 18187656803647005492", "13811026 1 18335140912587614955", "14725015 67 18192992625822305770", "1577012 14 17989481940658506533", "15927050 60 18268425918051953807", "16112460 7 18343868801412916481", "20028762 73 18200593567111973863", "20642791 35 18409452475514139966", "21583282 1 17895777165307722558", "255183 451 18197786505599402502", "3178227 256 18265050241488057603", "4073 2 18187368770423343483", "4093350 32 17775567520076873558", "45377200 153 15840982404213042941", "6086070 43 16988282109539675330", "6669772 16 18334855034810762458" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73654, 10, -2 }, { 1959, 10, -2 }, { 561, 10, -2 }, { 101, 10, -2 }, { 3997, 10, -2 }, { 359, 10, -2 }, { -4, 10, -2 }, { -1447, 10, -2 }, { 23, 10, -2 }, { -615, 10, -2 }, { -8, 10, -2 }, { -89, 10, -2 }, { 56, 10, -2 }, { -16, 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 { 1657068, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3827, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 8, 3, 6, 5, 7, 4, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "58", "1 0.33", "10 -0.02", "11 0.05", "12 0.05", "13 0.41", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.47", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.62", "30 0.14", "31 0.3", "32 0.09", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.15", "39 0.15", "4 -0.46", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.4", "48 0.15", "49 0.15", "5 -0.49", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "57 0.06", "58 0.15", "59 0.15", "6 -0.2", "60 0.15", "61 0.15", "62 0.15", "7 -0.05", "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 { 6, 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 { "10", "1 4 donor", "1 5 acceptor", "3 1 2 9 cation", "3 2 3 20 cation", "5 1 6 7 8 9 rings", "6 10 14 15 21 22 23 rings", "6 11 16 17 24 25 28 rings", "6 12 18 19 26 27 29 rings", "6 2 3 8 9 13 20 rings", "6 32 33 34 35 36 37 rings" } } }, count { heavy-atom 37, 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 4 } } }