PC-Compound ::= { id { id cid 1192614 }, 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 }, element { s, o, o, o, 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, 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, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 12, 12, 13, 13, 13, 14, 15, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 30 }, aid2 { 11, 14, 10, 22, 28, 16, 10, 13, 15, 11, 15, 16, 19, 39, 9, 10, 11, 12, 14, 17, 18, 16, 31, 32, 33, 34, 20, 35, 21, 36, 23, 37, 38, 22, 40, 22, 41, 24, 25, 26, 42, 27, 43, 29, 44, 29, 45, 30, 46, 47, 48, 49, 50, 51 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, 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, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 21767, 10, -4 }, { 1307, 10, -4 }, { 45245, 10, -4 }, { -34024, 10, -4 }, { -11107, 10, -4 }, { -261, 10, -3 }, { -3853, 10, -3 }, { 10527, 10, -4 }, { 232, 10, -2 }, { 149, 10, -4 }, { 8425, 10, -4 }, { 28885, 10, -4 }, { -22284, 10, -4 }, { 30338, 10, -4 }, { -11801, 10, -4 }, { -32005, 10, -4 }, { 26686, 10, -4 }, { 36559, 10, -4 }, { -48708, 10, -4 }, { 32191, 10, -4 }, { 42065, 10, -4 }, { 39881, 10, -4 }, { -42878, 10, -4 }, { -39, 10, -1 }, { -4142, 10, -3 }, { -33587, 10, -4 }, { -36007, 10, -4 }, { 3808, 10, -3 }, { -32091, 10, -4 }, { 40746, 10, -4 }, { -18569, 10, -4 }, { -27608, 10, -4 }, { 40192, 10, -4 }, { -21208, 10, -4 }, { 20754, 10, -4 }, { 38344, 10, -4 }, { -54323, 10, -4 }, { -55781, 10, -4 }, { -36142, 10, -4 }, { 30476, 10, -4 }, { 4804, 10, -3 }, { -40137, 10, -4 }, { -4442, 10, -3 }, { -30541, 10, -4 }, { -34836, 10, -4 }, { 41473, 10, -4 }, { 27245, 10, -4 }, { -27874, 10, -4 }, { 35477, 10, -4 }, { 51467, 10, -4 }, { 37529, 10, -4 } }, y { { 4301, 10, -3 }, { 6035, 10, -4 }, { -31273, 10, -4 }, { 17328, 10, -4 }, { 25725, 10, -4 }, { 44746, 10, -4 }, { 3007, 10, -4 }, { 24139, 10, -4 }, { 19058, 10, -4 }, { 17521, 10, -4 }, { 37101, 10, -4 }, { 6087, 10, -4 }, { 20379, 10, -4 }, { 28317, 10, -4 }, { 38736, 10, -4 }, { 13548, 10, -4 }, { -437, 10, -3 }, { 4051, 10, -4 }, { -4956, 10, -4 }, { -16935, 10, -4 }, { -8514, 10, -4 }, { -19007, 10, -4 }, { -16824, 10, -4 }, { -1565, 10, -3 }, { -2887, 10, -3 }, { -26676, 10, -4 }, { -39897, 10, -4 }, { -42596, 10, -4 }, { -388, 10, -2 }, { -54418, 10, -4 }, { 13379, 10, -4 }, { 28516, 10, -4 }, { 27276, 10, -4 }, { 43952, 10, -4 }, { -29, 10, -2 }, { 12122, 10, -4 }, { 1327, 10, -4 }, { -8179, 10, -4 }, { 627, 10, -4 }, { -24754, 10, -4 }, { -10072, 10, -4 }, { -6276, 10, -4 }, { -29832, 10, -4 }, { -25824, 10, -4 }, { -49335, 10, -4 }, { -44884, 10, -4 }, { -40867, 10, -4 }, { -47385, 10, -4 }, { -6333, 10, -3 }, { -56602, 10, -4 }, { -5223, 10, -3 } }, z { { -14308, 10, -4 }, { 10874, 10, -4 }, { 4997, 10, -4 }, { -4523, 10, -4 }, { 8753, 10, -4 }, { -3212, 10, -4 }, { 13219, 10, -4 }, { -1071, 10, -4 }, { -5117, 10, -4 }, { 6695, 10, -4 }, { -5405, 10, -4 }, { -2512, 10, -4 }, { 1637, 10, -3 }, { -124, 10, -2 }, { 3719, 10, -4 }, { 699, 10, -3 }, { -11448, 10, -4 }, { 8932, 10, -4 }, { 6745, 10, -4 }, { -8923, 10, -4 }, { 11455, 10, -4 }, { 2529, 10, -4 }, { -368, 10, -4 }, { -13664, 10, -4 }, { 6412, 10, -4 }, { -20274, 10, -4 }, { -197, 10, -4 }, { 1, 10, -2 }, { -13539, 10, -4 }, { 9171, 10, -4 }, { 23926, 10, -4 }, { 21413, 10, -4 }, { -16746, 10, -4 }, { 6092, 10, -4 }, { -20443, 10, -4 }, { 15996, 10, -4 }, { -273, 10, -4 }, { 14472, 10, -4 }, { 22801, 10, -4 }, { -16261, 10, -4 }, { 20396, 10, -4 }, { -19032, 10, -4 }, { 16809, 10, -4 }, { -30663, 10, -4 }, { 5047, 10, -4 }, { -10062, 10, -4 }, { 57, 10, -4 }, { -18685, 10, -4 }, { 5644, 10, -4 }, { 9608, 10, -4 }, { 19408, 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 "001232A600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 768783, 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 { 40679, 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 { "10462674 125 16479877837030123534", "10622 236 18342171181314096103", "10928967 22 17697603547681449591", "11227688 84 17975168549337361968", "12969540 37 18340199799493583032", "14117953 113 18052545374582966133", "144659 178 18409728499808126018", "14480069 147 18047480212255609363", "15250474 111 18197782313542470453", "15320291 9 18413101775306683279", "15537594 2 17767987672226274781", "19319366 153 17548413060680054431", "20764821 26 17331394784263868339", "20775530 9 18342460382525269151", "21049683 118 15046709239722486387", "21054139 6 17980208800649414548", "21133410 52 18052524759140462542", "21315759 227 18046901860291144371", "21458453 9 17770748451423856496", "229767 44 17908708332456840067", "23516275 137 15541847221074850125", "235170 7 17246372776156418693", "325973 47 18337396048916519858", "437795 96 16609419685168198751", "4573279 73 18263379018938578446", "463206 1 18338803415583665057", "5080951 261 17463954779958115440" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58868, 10, -2 }, { 1066, 10, -2 }, { 807, 10, -2 }, { 149, 10, -2 }, { 752, 10, -2 }, { 458, 10, -2 }, { -28, 10, -2 }, { 1109, 10, -2 }, { -13, 10, -2 }, { -608, 10, -2 }, { -28, 10, -2 }, { 59, 10, -2 }, { 5, 10, -2 }, { -369, 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 { 1271672, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3254, 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, 29, 52, 26, 6, 68, 63, 32, 27, 49, 67, 51, 33, 64, 70, 40, 42, 13, 71, 35, 54, 62, 73, 18, 31, 59, 11, 50, 28, 65, 56, 72, 30, 60, 41, 43, 53, 74, 23, 20, 5, 19, 46, 34, 15, 39, 69, 58, 12, 37, 36, 22, 25, 17, 10, 47, 66, 4, 61, 57, 3, 45, 7, 48, 8, 38, 55, 44, 21, 2, 24, 14, 16, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "41", "1 -0.08", "10 0.72", "11 0.17", "12 0.05", "13 0.36", "14 -0.11", "15 0.45", "16 0.57", "17 -0.15", "18 -0.15", "19 0.44", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "29 -0.15", "3 -0.36", "33 0.15", "34 0.06", "35 0.15", "36 0.15", "39 0.37", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "48 0.15", "5 -0.42", "6 -0.58", "7 -0.73", "8 -0.09", "9 -0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 1 8 9 11 14 rings", "6 12 17 18 20 21 22 rings", "6 23 24 25 26 27 29 rings", "6 5 6 8 10 11 15 rings" } } }, count { heavy-atom 30, 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 } }