PC-Compounds ::= { { id { id cid 17178486 }, 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 }, element { s, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 29, 29, 29 }, aid2 { 15, 17, 19, 18, 20, 18, 21, 28, 29, 28, 17, 19, 38, 19, 21, 39, 11, 12, 30, 31, 13, 32, 33, 14, 34, 35, 15, 16, 15, 36, 37, 17, 18, 40, 41, 42, 22, 23, 24, 26, 43, 27, 44, 26, 27, 28, 45, 46, 47, 48, 49 }, order { single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, 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, 49 }, conformers { { x { { 35916, 10, -4 }, { 9559, 10, -4 }, { 2032, 10, -3 }, { 37935, 10, -4 }, { -9124, 10, -4 }, { -77383, 10, -4 }, { -78608, 10, -4 }, { 14109, 10, -4 }, { -8252, 10, -4 }, { 75111, 10, -4 }, { 62188, 10, -4 }, { 75543, 10, -4 }, { 50128, 10, -4 }, { 63907, 10, -4 }, { 51092, 10, -4 }, { 36524, 10, -4 }, { 27772, 10, -4 }, { 32039, 10, -4 }, { 5495, 10, -4 }, { 1483, 10, -3 }, { -14688, 10, -4 }, { -29526, 10, -4 }, { -36889, 10, -4 }, { -36105, 10, -4 }, { -57407, 10, -4 }, { -50828, 10, -4 }, { -50046, 10, -4 }, { -7194, 10, -3 }, { -91672, 10, -4 }, { 75832, 10, -4 }, { 83772, 10, -4 }, { 61279, 10, -4 }, { 62833, 10, -4 }, { 75099, 10, -4 }, { 85055, 10, -4 }, { 63178, 10, -4 }, { 65953, 10, -4 }, { 9674, 10, -4 }, { -14094, 10, -4 }, { 21826, 10, -4 }, { 12525, 10, -4 }, { 5569, 10, -4 }, { -31934, 10, -4 }, { -30802, 10, -4 }, { -56143, 10, -4 }, { -54981, 10, -4 }, { -9445, 10, -3 }, { -9562, 10, -3 }, { -95841, 10, -4 } }, y { { 19582, 10, -4 }, { 28432, 10, -4 }, { -20543, 10, -4 }, { -29597, 10, -4 }, { -8427, 10, -4 }, { -9785, 10, -4 }, { 13178, 10, -4 }, { 5125, 10, -4 }, { 1177, 10, -3 }, { -2795, 10, -4 }, { -10722, 10, -4 }, { 10112, 10, -4 }, { -1848, 10, -4 }, { 19531, 10, -4 }, { 11877, 10, -4 }, { -6021, 10, -4 }, { 4618, 10, -4 }, { -19655, 10, -4 }, { 14625, 10, -4 }, { -33608, 10, -4 }, { 935, 10, -4 }, { 1408, 10, -4 }, { -10432, 10, -4 }, { 13691, 10, -4 }, { 2295, 10, -4 }, { -9989, 10, -4 }, { 14135, 10, -4 }, { 2759, 10, -4 }, { -10649, 10, -4 }, { -224, 10, -4 }, { -9074, 10, -4 }, { -18547, 10, -4 }, { -15671, 10, -4 }, { 7515, 10, -4 }, { 15304, 10, -4 }, { 2738, 10, -3 }, { 24409, 10, -4 }, { -379, 10, -3 }, { 18606, 10, -4 }, { -39786, 10, -4 }, { -38254, 10, -4 }, { -32556, 10, -4 }, { -20096, 10, -4 }, { 23167, 10, -4 }, { -19456, 10, -4 }, { 2381, 10, -3 }, { -21212, 10, -4 }, { -6351, 10, -4 }, { -5533, 10, -4 } }, z { { 2479, 10, -4 }, { -14429, 10, -4 }, { -8167, 10, -4 }, { 3565, 10, -4 }, { 7388, 10, -4 }, { 1481, 10, -4 }, { 422, 10, -4 }, { 64, 10, -4 }, { -4466, 10, -4 }, { -1058, 10, -4 }, { 1462, 10, -4 }, { 7254, 10, -4 }, { 1385, 10, -4 }, { 3774, 10, -4 }, { 2678, 10, -4 }, { 297, 10, -4 }, { 743, 10, -4 }, { -107, 10, -3 }, { -5762, 10, -4 }, { -10194, 10, -4 }, { 1727, 10, -4 }, { 1535, 10, -4 }, { 1992, 10, -4 }, { 895, 10, -4 }, { 1165, 10, -4 }, { 1807, 10, -4 }, { 709, 10, -4 }, { 978, 10, -4 }, { 1345, 10, -4 }, { -11704, 10, -4 }, { 1317, 10, -4 }, { -6155, 10, -4 }, { 11231, 10, -4 }, { 1791, 10, -3 }, { 5625, 10, -4 }, { 11388, 10, -4 }, { -5837, 10, -4 }, { 2112, 10, -4 }, { -9184, 10, -4 }, { -15897, 10, -4 }, { -562, 10, -4 }, { -15906, 10, -4 }, { 2445, 10, -4 }, { 903, 10, -4 }, { 2168, 10, -4 }, { 291, 10, -4 }, { 1791, 10, -4 }, { -7909, 10, -4 }, { 1007, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01061F7600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 883703, 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 { 45765, 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 { "10050765 1 18124598574278506217", "10165383 225 18343017831506883520", "10299344 5 18202845465619514827", "10411042 1 17908425758976804046", "10835480 77 18338793408632138317", "10906281 52 18041580091090086444", "11315181 36 18131354116387107785", "11719270 70 18343017783787534770", "12166972 35 18410857681239086785", "12516196 113 18411418410372285632", "12838862 33 18341597227031742894", "13073987 5 18340488868257023697", "13383665 225 17969805003042866172", "13402501 40 18335138687752188328", "13533116 47 18272932704771580073", "1361 2 18410012130515475882", "13685833 64 18334576845399461801", "14117953 113 18409172112764550484", "14170010 4 18335702766686292725", "14251764 18 18410857672458611217", "14251764 46 18334011709819331376", "14394314 77 18270688563333951401", "15183329 4 18409449167740151353", "15840311 113 18260552247520684228", "15849732 13 18410292527608038573", "15927050 60 17691971875231817052", "16120349 18 18411696629531761777", "16990366 60 17908992007001294806", "18335252 98 18411703201722859227", "18365409 1 18129377279567927327", "18608769 82 18339642343262074339", "20771845 140 16486969554386023582", "20771845 171 17822020788094647126", "21033648 29 18129367371578833568", "21130935 74 18340771451709934227", "21197605 99 18411702088635603182", "21267235 1 18335423460673328348", "22224240 67 18272085020119473762", "232437 2 18410575089074324747", "23559900 14 18339075012088745785", "3004659 81 18186519912338193728", "3178227 256 18411415129634164312", "335352 9 18187649132212129476", "34797466 226 17561089106835294900", "4073 2 18187369873438966178", "4325135 7 18341894099840983503", "4340502 62 18202562887231874116", "59521120 56 16701446996321694815", "6004065 56 18336266824809809385", "6081469 158 17749104461967759046", "99344 41 18411700981187830743", "9962374 69 18263077872752616871" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5652, 10, -1 }, { 2441, 10, -2 }, { 277, 10, -2 }, { 82, 10, -2 }, { 3033, 10, -2 }, { 113, 10, -2 }, { -17, 10, -2 }, { 17, 10, -2 }, { 42, 10, -1 }, { -267, 10, -2 }, { -83, 10, -2 }, { -38, 10, -2 }, { -12, 10, -2 }, { 56, 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 { 1184108, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3215, 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, 12, 20, 14, 32, 23, 5, 16, 24, 29, 30, 4, 8, 13, 7, 6, 28, 26, 9, 3, 25, 2, 11, 31, 15, 22, 18, 17, 27, 19, 21, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "11 0.18", "13 -0.18", "14 0.18", "15 -0.14", "16 -0.09", "17 0.1", "18 0.81", "19 0.5", "2 -0.38", "20 0.28", "21 0.54", "22 0.09", "23 -0.15", "24 -0.15", "25 0.09", "26 -0.15", "27 -0.15", "28 0.63", "29 0.28", "3 -0.43", "38 0.37", "39 0.37", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.43", "7 -0.57", "8 -0.49", "9 -0.49" } }, { 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 { 98, 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 { "9", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 13 15 16 17 rings", "6 10 11 12 13 14 15 rings", "6 22 23 24 25 26 27 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 11 } } }