PC-Compounds ::= { { id { id cid 69058213 }, 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 }, element { o, o, o, 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, 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, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 15, 20, 17, 22, 17, 29, 48, 29, 7, 8, 11, 10, 12, 9, 13, 10, 14, 17, 15, 30, 16, 31, 18, 32, 19, 33, 16, 34, 19, 35, 36, 21, 37, 38, 23, 24, 28, 39, 40, 25, 41, 26, 42, 27, 43, 27, 44, 29, 45, 46, 47 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -18107, 10, -4 }, { 59016, 10, -4 }, { 46993, 10, -4 }, { -86329, 10, -4 }, { -88413, 10, -4 }, { 16327, 10, -4 }, { 23608, 10, -4 }, { 25182, 10, -4 }, { 38149, 10, -4 }, { 37004, 10, -4 }, { 2336, 10, -4 }, { 16351, 10, -4 }, { 22848, 10, -4 }, { 49131, 10, -4 }, { -4429, 10, -4 }, { 2887, 10, -4 }, { 47672, 10, -4 }, { 33896, 10, -4 }, { 4686, 10, -3 }, { -24179, 10, -4 }, { -39084, 10, -4 }, { 70374, 10, -4 }, { -46082, 10, -4 }, { -45939, 10, -4 }, { -59935, 10, -4 }, { -59794, 10, -4 }, { -66793, 10, -4 }, { 81688, 10, -4 }, { -81237, 10, -4 }, { -2027, 10, -4 }, { 21627, 10, -4 }, { 12791, 10, -4 }, { 59362, 10, -4 }, { -2748, 10, -4 }, { 32318, 10, -4 }, { 55308, 10, -4 }, { -2184, 10, -3 }, { -21103, 10, -4 }, { 67698, 10, -4 }, { 73438, 10, -4 }, { -40838, 10, -4 }, { -40622, 10, -4 }, { -65203, 10, -4 }, { -64732, 10, -4 }, { 90555, 10, -4 }, { 78682, 10, -4 }, { 84321, 10, -4 }, { -96073, 10, -4 } }, y { { -8594, 10, -4 }, { -9881, 10, -4 }, { -25904, 10, -4 }, { 585, 10, -4 }, { -5542, 10, -4 }, { 3808, 10, -4 }, { -8053, 10, -4 }, { 14504, 10, -4 }, { 9238, 10, -4 }, { -4925, 10, -4 }, { 4032, 10, -4 }, { -20322, 10, -4 }, { 28359, 10, -4 }, { 18081, 10, -4 }, { -7569, 10, -4 }, { -20137, 10, -4 }, { -14553, 10, -4 }, { 3692, 10, -3 }, { 31875, 10, -4 }, { 4209, 10, -4 }, { 2559, 10, -4 }, { -18585, 10, -4 }, { -1361, 10, -4 }, { 4942, 10, -4 }, { -2895, 10, -4 }, { 3407, 10, -4 }, { -513, 10, -4 }, { -11563, 10, -4 }, { -2121, 10, -4 }, { 13921, 10, -4 }, { -29796, 10, -4 }, { 32429, 10, -4 }, { 14453, 10, -4 }, { -29408, 10, -4 }, { 47675, 10, -4 }, { 38708, 10, -4 }, { 989, 10, -3 }, { 9986, 10, -4 }, { -27773, 10, -4 }, { -21069, 10, -4 }, { -3252, 10, -4 }, { 7978, 10, -4 }, { -5959, 10, -4 }, { 5359, 10, -4 }, { -17943, 10, -4 }, { -885, 10, -3 }, { -225, 10, -3 }, { -53, 10, -3 } }, z { { -891, 10, -4 }, { 4294, 10, -4 }, { -7046, 10, -4 }, { 13655, 10, -4 }, { -8135, 10, -4 }, { -1361, 10, -4 }, { -1515, 10, -4 }, { -1452, 10, -4 }, { -1662, 10, -4 }, { -1699, 10, -4 }, { -1149, 10, -4 }, { -1457, 10, -4 }, { -1368, 10, -4 }, { -1789, 10, -4 }, { -1093, 10, -4 }, { -1256, 10, -4 }, { -1906, 10, -4 }, { -1495, 10, -4 }, { -1702, 10, -4 }, { -745, 10, -4 }, { -203, 10, -4 }, { 4737, 10, -4 }, { -11616, 10, -4 }, { 11708, 10, -4 }, { -11116, 10, -4 }, { 12206, 10, -4 }, { 795, 10, -4 }, { 11938, 10, -4 }, { 1323, 10, -4 }, { -1073, 10, -4 }, { -1524, 10, -4 }, { -1208, 10, -4 }, { -2056, 10, -4 }, { -1188, 10, -4 }, { -1437, 10, -4 }, { -1822, 10, -4 }, { -9861, 10, -4 }, { 8081, 10, -4 }, { 10067, 10, -4 }, { -5483, 10, -4 }, { -20946, 10, -4 }, { 20687, 10, -4 }, { -20116, 10, -4 }, { 21684, 10, -4 }, { 12454, 10, -4 }, { 22112, 10, -4 }, { 6815, 10, -4 }, { 13904, 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 "041DBEA500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 784093, 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 { 50992, 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 { "10 15 17603865662754470013", "10050765 1 18193839464692908574", "10162869 55 18272079513945403743", "10299344 5 18060420227506537495", "10411042 1 18122908630140929526", "12166972 35 18202282476964162536", "12236239 1 18060703888552854461", "12539745 222 17024016066244765110", "12616971 3 18201996638516736045", "12741549 16 17385437701526393092", "13533116 47 18342177777782645001", "13540713 5 18126555954780383390", "14170010 4 18411416216049705136", "14251764 18 18343582932595081794", "14429380 56 18410003360988381677", "14849402 71 18411421747931295712", "15183329 4 16272218504930392873", "15419008 145 18336824169831358056", "15419008 47 17531241747540978469", "15475509 35 16660628641047607008", "15510794 2 18113339731036866579", "1577012 14 18131633426404895501", "16120349 18 18272363201093931440", "17844677 252 18411143498495850677", "18365409 1 17059761321812346262", "19301679 30 18120085080075686442", "20028762 73 18202002097215012558", "20157964 124 18411703209447565333", "21033648 29 17313373540061203253", "21033650 10 15194470596744095171", "21267235 1 18410576141905645790", "21315759 40 17703791410302026787", "21315763 28 18411418406635987333", "21344244 78 18201147768464647880", "21792934 111 18412818075789614433", "22311459 1 18410292480801585606", "22956985 138 13986593224606588016", "23081809 10 17846497063262689421", "24771293 8 18202272612157213930", "249057 25 17989218031613064769", "249057 3 18411418418983364886", "255183 451 17843134614634251734", "3178227 256 18335139774252716594", "335352 9 18410578392695401462", "397830 11 17896894338257562019", "4073 2 18115312309935340035", "4149490 64 18337392746618860747", "4625314 4 18408039629179478687", "5104073 3 18336266859396336650", "57359948 33 13039196900255309937", "9962374 69 18410002269259858942" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56248, 10, -2 }, { 2419, 10, -2 }, { 286, 10, -2 }, { 95, 10, -2 }, { 3653, 10, -2 }, { 228, 10, -2 }, { -13, 10, -2 }, { -533, 10, -2 }, { -452, 10, -2 }, { -772, 10, -2 }, { 25, 10, -2 }, { 108, 10, -2 }, { -9, 10, -2 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1243551, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3018, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 44, 17, 61, 46, 60, 63, 28, 62, 35, 10, 64, 41, 49, 36, 55, 25, 30, 40, 21, 59, 5, 23, 53, 9, 58, 14, 51, 48, 57, 6, 16, 26, 38, 56, 15, 42, 22, 8, 19, 54, 37, 47, 33, 11, 13, 20, 52, 45, 24, 7, 50, 27, 43, 29, 32, 34, 31, 12, 3, 2, 39, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.36", "10 -0.09", "11 -0.18", "12 -0.11", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 0.81", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.42", "21 -0.14", "22 0.28", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.09", "29 0.63", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.5", "5 -0.57", "6 0.33", "7 -0.2", "8 -0.15" } }, { 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 { 7, 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 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "3 4 5 29 anion", "5 6 7 8 9 10 rings", "6 21 23 24 25 26 27 rings", "6 6 7 11 12 15 16 rings", "6 8 9 13 14 18 19 rings" } } }, count { heavy-atom 29, 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 1 } } }