PC-Compounds ::= { { id { id cid 216416 }, 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 { o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31 }, aid2 { 25, 28, 24, 62, 13, 14, 20, 5, 6, 11, 32, 7, 10, 33, 8, 34, 35, 9, 12, 9, 36, 37, 17, 18, 19, 21, 22, 23, 38, 15, 39, 40, 16, 41, 42, 16, 43, 44, 45, 46, 24, 47, 26, 48, 27, 49, 25, 50, 51, 29, 52, 30, 53, 24, 54, 55, 56, 28, 57, 28, 58, 31, 59, 31, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 11, bottom 6, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 10, below 33, 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 }, conformers { { x { { -26713, 10, -4 }, { 65952, 10, -4 }, { -61492, 10, -4 }, { 26329, 10, -4 }, { 24237, 10, -4 }, { 30402, 10, -4 }, { 35615, 10, -4 }, { 43567, 10, -4 }, { 44334, 10, -4 }, { 10488, 10, -4 }, { 1486, 10, -3 }, { 37289, 10, -4 }, { -7274, 10, -3 }, { -66477, 10, -4 }, { -84579, 10, -4 }, { -80477, 10, -4 }, { 54539, 10, -4 }, { 8842, 10, -4 }, { -177, 10, -4 }, { -49663, 10, -4 }, { 14184, 10, -4 }, { 5099, 10, -4 }, { 47411, 10, -4 }, { 56031, 10, -4 }, { -38109, 10, -4 }, { -3695, 10, -4 }, { -12715, 10, -4 }, { -14475, 10, -4 }, { 3673, 10, -4 }, { -5413, 10, -4 }, { -6126, 10, -4 }, { 35104, 10, -4 }, { 24905, 10, -4 }, { 31547, 10, -4 }, { 22697, 10, -4 }, { 45077, 10, -4 }, { 51824, 10, -4 }, { 30651, 10, -4 }, { -71463, 10, -4 }, { -7426, 10, -3 }, { -67068, 10, -4 }, { -60496, 10, -4 }, { -86455, 10, -4 }, { -93721, 10, -4 }, { -87415, 10, -4 }, { -80415, 10, -4 }, { 61417, 10, -4 }, { 16936, 10, -4 }, { 1076, 10, -4 }, { -46627, 10, -4 }, { -5158, 10, -3 }, { 21743, 10, -4 }, { 5245, 10, -4 }, { 48459, 10, -4 }, { -40421, 10, -4 }, { -36153, 10, -4 }, { -5021, 10, -4 }, { -20755, 10, -4 }, { 3111, 10, -4 }, { -13066, 10, -4 }, { -14319, 10, -4 }, { 65521, 10, -4 } }, y { { -19678, 10, -4 }, { -33942, 10, -4 }, { -8088, 10, -4 }, { 17298, 10, -4 }, { 4164, 10, -4 }, { 14232, 10, -4 }, { -5775, 10, -4 }, { 6494, 10, -4 }, { -4841, 10, -4 }, { -2266, 10, -4 }, { 27196, 10, -4 }, { -16304, 10, -4 }, { -12025, 10, -4 }, { -9253, 10, -4 }, { -5158, 10, -4 }, { -3369, 10, -4 }, { -14369, 10, -4 }, { -12269, 10, -4 }, { 197, 10, -3 }, { -16242, 10, -4 }, { 35423, 10, -4 }, { 27984, 10, -4 }, { -25739, 10, -4 }, { -24776, 10, -4 }, { -11536, 10, -4 }, { -18142, 10, -4 }, { -39, 10, -2 }, { -13956, 10, -4 }, { 44497, 10, -4 }, { 37057, 10, -4 }, { 45313, 10, -4 }, { 22359, 10, -4 }, { 7054, 10, -4 }, { 23471, 10, -4 }, { 8267, 10, -4 }, { 2657, 10, -4 }, { 13397, 10, -4 }, { -17206, 10, -4 }, { -8725, 10, -4 }, { -22896, 10, -4 }, { -19714, 10, -4 }, { -3621, 10, -4 }, { 4638, 10, -4 }, { -11106, 10, -4 }, { -8407, 10, -4 }, { 7295, 10, -4 }, { -13627, 10, -4 }, { -15644, 10, -4 }, { 9621, 10, -4 }, { -15508, 10, -4 }, { -26899, 10, -4 }, { 3486, 10, -3 }, { 2163, 10, -3 }, { -33772, 10, -4 }, { -12579, 10, -4 }, { -98, 10, -3 }, { -25939, 10, -4 }, { -562, 10, -4 }, { 50919, 10, -4 }, { 37667, 10, -4 }, { 52367, 10, -4 }, { -40408, 10, -4 } }, z { { 504, 10, -4 }, { 778, 10, -4 }, { 4149, 10, -4 }, { 1776, 10, -4 }, { -6407, 10, -4 }, { 1628, 10, -3 }, { -4268, 10, -4 }, { 16648, 10, -4 }, { 6744, 10, -4 }, { -4545, 10, -4 }, { 329, 10, -4 }, { -13452, 10, -4 }, { 12628, 10, -4 }, { -9553, 10, -4 }, { 5981, 10, -4 }, { -8604, 10, -4 }, { 8271, 10, -4 }, { 4943, 10, -4 }, { -12364, 10, -4 }, { 6471, 10, -4 }, { -10885, 10, -4 }, { 1023, 10, -3 }, { -11754, 10, -4 }, { -886, 10, -4 }, { -2219, 10, -4 }, { 6644, 10, -4 }, { -10663, 10, -4 }, { -1158, 10, -4 }, { -12209, 10, -4 }, { 8904, 10, -4 }, { -2315, 10, -4 }, { -2579, 10, -4 }, { -1702, 10, -3 }, { 22084, 10, -4 }, { 21311, 10, -4 }, { 26812, 10, -4 }, { 14494, 10, -4 }, { -2202, 10, -3 }, { 22986, 10, -4 }, { 12581, 10, -4 }, { -12824, 10, -4 }, { -16782, 10, -4 }, { 10532, 10, -4 }, { 6924, 10, -4 }, { -1541, 10, -3 }, { -11151, 10, -4 }, { 16671, 10, -4 }, { 11337, 10, -4 }, { -19967, 10, -4 }, { 16994, 10, -4 }, { 4632, 10, -4 }, { -1867, 10, -3 }, { 19022, 10, -4 }, { -18995, 10, -4 }, { -12872, 10, -4 }, { 104, 10, -4 }, { 14096, 10, -4 }, { -17154, 10, -4 }, { -20949, 10, -4 }, { 16587, 10, -4 }, { -3355, 10, -4 }, { -6475, 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 "00034D6000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 9108, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40619, 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 { "10688039 33 18409166589246995396", "10721379 63 17387148635470085916", "10763959 59 18408884071046730821", "11297750 10 18341040814931513784", "11331351 85 18272649026524184277", "11456790 92 18410022027169406137", "11578080 2 15909334544874727232", "12166972 35 18041003942612286333", "12422481 6 17917159286117654481", "12645989 146 18413669123981212791", "13782708 43 17896045511139686099", "13785724 45 18411143536585703094", "13878862 14 18191850418636589565", "14400156 96 17915444202671291969", "14725015 67 18339636738324816146", "14866123 147 17905886981704937466", "14955137 171 18408324406253018063", "15131766 46 16197870714213455946", "15183329 4 15984831462935124987", "15348495 7 17969506099278369083", "15419008 47 17967808337123453077", "15420108 30 17551777545472546920", "15927050 60 17472142774162407730", "17868525 174 18338235002484915313", "18335252 114 18410565202956297983", "19301679 30 18192992621828610130", "21360442 67 10015866479590084661", "23559900 14 18339640157128924067", "23845131 108 17474952021786485177", "24771293 8 18127677426180018912", "24893992 56 18334858325936872851", "249057 25 17775014518306881571", "249057 3 18342740741064489391", "3103668 31 18117557332359431613", "3383291 50 16035784639441919270", "4144715 1 18044663229342937915", "58902169 19 18130497622815217255", "59520757 100 17901382299429745597", "6086070 43 18118374411570049023" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62125, 10, -2 }, { 1781, 10, -2 }, { 493, 10, -2 }, { 136, 10, -2 }, { 4063, 10, -2 }, { 694, 10, -2 }, { -8, 10, -2 }, { -1787, 10, -2 }, { -228, 10, -2 }, { -462, 10, -2 }, { 74, 10, -2 }, { -4, 10, -1 }, { 29, 10, -2 }, { 101, 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 { 1352243, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3378, 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 { 1, 22, 11, 7, 10, 25, 15, 14, 20, 8, 19, 18, 9, 21, 17, 26, 5, 4, 16, 3, 6, 12, 13, 24, 23, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.36", "10 -0.14", "11 -0.14", "12 -0.15", "13 0.27", "14 0.27", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.27", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 0.28", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.81", "30 -0.15", "31 -0.15", "38 0.15", "4 0.14", "47 0.15", "48 0.15", "49 0.15", "5 0.29", "52 0.15", "53 0.15", "54 0.15", "57 0.15", "58 0.15", "59 0.15", "60 0.15", "61 0.15", "62 0.45", "7 -0.14", "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 { 78, 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 1 acceptor", "1 2 donor", "1 3 cation", "5 3 13 14 15 16 rings", "6 10 18 19 26 27 28 rings", "6 11 21 22 29 30 31 rings", "6 4 5 6 7 8 9 rings", "6 7 9 12 17 23 24 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }