PC-Compounds ::= { { id { id cid 22810415 }, 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 }, element { o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 9, 12, 11, 29, 13, 33, 17, 35, 9, 14, 16, 15, 16, 14, 19, 30, 18, 19, 10, 20, 11, 21, 22, 12, 23, 13, 24, 25, 26, 15, 17, 27, 18, 28, 31, 32, 34 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 5, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 12, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 13, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 15, bottom 18, below 28, 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 }, conformers { { x { { 23422, 10, -4 }, { 26306, 10, -4 }, { 48737, 10, -4 }, { -4001, 10, -3 }, { 878, 10, -4 }, { -12174, 10, -4 }, { -15126, 10, -4 }, { -39544, 10, -4 }, { 1321, 10, -3 }, { 18689, 10, -4 }, { 30578, 10, -4 }, { 35219, 10, -4 }, { 45076, 10, -4 }, { -11975, 10, -4 }, { -19895, 10, -4 }, { 248, 10, -4 }, { -34722, 10, -4 }, { -40901, 10, -4 }, { -28015, 10, -4 }, { 11041, 10, -4 }, { 22154, 10, -4 }, { 11265, 10, -4 }, { 38298, 10, -4 }, { 3945, 10, -3 }, { 40625, 10, -4 }, { 54112, 10, -4 }, { 9036, 10, -4 }, { -37963, 10, -4 }, { 34099, 10, -4 }, { -773, 10, -3 }, { -51679, 10, -4 }, { -36976, 10, -4 }, { 5505, 10, -3 }, { -2789, 10, -3 }, { -36482, 10, -4 } }, y { { -2526, 10, -4 }, { 2004, 10, -3 }, { -13219, 10, -4 }, { 12952, 10, -4 }, { 1562, 10, -4 }, { 17995, 10, -4 }, { -14423, 10, -4 }, { -15621, 10, -4 }, { -5639, 10, -4 }, { -2443, 10, -4 }, { 6475, 10, -4 }, { 1959, 10, -4 }, { -9647, 10, -4 }, { -26, 10, -2 }, { 7648, 10, -4 }, { 14014, 10, -4 }, { 8051, 10, -4 }, { -5646, 10, -4 }, { -18934, 10, -4 }, { -16324, 10, -4 }, { -11751, 10, -4 }, { 2105, 10, -4 }, { 5853, 10, -4 }, { 10149, 10, -4 }, { -18482, 10, -4 }, { -6813, 10, -4 }, { 19736, 10, -4 }, { 14976, 10, -4 }, { 25429, 10, -4 }, { -20185, 10, -4 }, { -4242, 10, -4 }, { -9787, 10, -4 }, { -20584, 10, -4 }, { -27128, 10, -4 }, { 21915, 10, -4 } }, z { { -8467, 10, -4 }, { 11426, 10, -4 }, { -1419, 10, -3 }, { 7368, 10, -4 }, { -2133, 10, -4 }, { -9569, 10, -4 }, { 5317, 10, -4 }, { 2772, 10, -4 }, { 1152, 10, -4 }, { 15035, 10, -4 }, { 12216, 10, -4 }, { -1544, 10, -4 }, { -961, 10, -4 }, { -268, 10, -4 }, { -4857, 10, -4 }, { -7793, 10, -4 }, { -4933, 10, -4 }, { -7934, 10, -4 }, { 7362, 10, -4 }, { 144, 10, -4 }, { 19682, 10, -4 }, { 21671, 10, -4 }, { 19941, 10, -4 }, { -7466, 10, -4 }, { 3727, 10, -4 }, { 4525, 10, -4 }, { -10434, 10, -4 }, { -128, 10, -2 }, { 9234, 10, -4 }, { 926, 10, -3 }, { -942, 10, -3 }, { -17308, 10, -4 }, { -13524, 10, -4 }, { 14749, 10, -4 }, { 8716, 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 "015C0F2F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 38031, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66017, 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 18410569570036074542", "10498660 4 17967525779239931268", "11132069 177 18187354446137679113", "11552529 35 16986309649803657359", "11615757 297 16343702170413716139", "12236239 1 16660359264756306810", "12507557 5 15338830967454716715", "12507560 40 18202280342038309969", "12553582 1 17821444664531951677", "13296908 3 18409726308931160578", "13538477 17 17530960285021348634", "13675066 3 16200424746095469498", "14289901 80 17631723980350926729", "15219456 202 18272646887514335280", "15375462 189 17385438821673963241", "15415430 112 17894915143738263531", "15536298 74 18262798591765950132", "16752209 62 17749374932868946749", "16945 1 18040990726892388645", "17804303 29 18409450279972903292", "18175812 5 18343017808992472604", "18186145 218 18341039740461624305", "19862831 5 16877947135409620462", "200 152 17132110230121707407", "20281475 54 18040992934152001483", "20645477 70 17704068478520829926", "21267235 1 18186529821297133499", "23175994 123 17703793578954439344", "23402539 116 18260542290752354702", "23532345 42 18187354484570890689", "23557571 272 18336260258057839712", "23559900 14 18407757045404789004", "3286 77 17988925587120743146", "474 4 15937268844627432716", "5104073 3 18411133649581661376", "6049 1 18342171181055639920", "7495541 125 18342175583766065004", "77492 1 16660357069690350002", "9709674 26 18266174109685153211" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34761, 10, -2 }, { 895, 10, -2 }, { 178, 10, -2 }, { 118, 10, -2 }, { 234, 10, -2 }, { 6, 10, -2 }, { 12, 10, -2 }, { -23, 10, -1 }, { -104, 10, -2 }, { -88, 10, -2 }, { 12, 10, -2 }, { 88, 10, -2 }, { 5, 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 { 743744, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1901, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 20, 7, 23, 11, 6, 26, 9, 19, 8, 15, 5, 13, 14, 3, 21, 1, 24, 22, 16, 17, 4, 25, 10, 18, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.56", "11 0.28", "12 0.28", "13 0.28", "14 -0.07", "15 0.05", "16 0.04", "17 0.46", "18 0.25", "19 0.44", "2 -0.68", "27 0.15", "29 0.4", "3 -0.68", "30 0.4", "33 0.4", "34 0.06", "35 0.4", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.53", "8 -0.7", "9 0.54" } }, { 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 { 36, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 7 donor", "3 5 6 16 cation", "3 7 8 19 cation", "5 1 9 10 11 12 rings", "5 5 6 14 15 16 rings", "7 7 8 14 15 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }