PC-Compounds ::= { { id { id cid 53383354 }, 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 }, element { f, o, 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, 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, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 35, 35, 35 }, aid2 { 17, 12, 13, 20, 31, 34, 35, 9, 10, 12, 14, 15, 13, 25, 40, 11, 13, 36, 14, 16, 17, 18, 15, 19, 20, 21, 37, 23, 24, 38, 22, 39, 27, 22, 41, 42, 26, 43, 26, 44, 28, 29, 45, 30, 46, 32, 47, 33, 48, 31, 49, 50, 34, 51, 34, 52, 53, 54, 55 }, order { single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 11, bottom 13, below 36, parity any, 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 }, conformers { { x { { 21137, 10, -4 }, { 19671, 10, -4 }, { -10532, 10, -4 }, { 41672, 10, -4 }, { -75407, 10, -4 }, { 10479, 10, -4 }, { 31662, 10, -4 }, { -24368, 10, -4 }, { -497, 10, -4 }, { 11165, 10, -4 }, { 3488, 10, -4 }, { 19914, 10, -4 }, { -12242, 10, -4 }, { 21696, 10, -4 }, { 31255, 10, -4 }, { 1643, 10, -4 }, { 1425, 10, -3 }, { -362, 10, -3 }, { 22559, 10, -4 }, { 42247, 10, -4 }, { 2604, 10, -4 }, { 13058, 10, -4 }, { 17905, 10, -4 }, { 34, 10, -4 }, { -37344, 10, -4 }, { 10798, 10, -4 }, { 53545, 10, -4 }, { -48484, 10, -4 }, { -38996, 10, -4 }, { 60346, 10, -4 }, { 52721, 10, -4 }, { -61274, 10, -4 }, { -51785, 10, -4 }, { -62924, 10, -4 }, { -76377, 10, -4 }, { -3344, 10, -4 }, { -6867, 10, -4 }, { -12066, 10, -4 }, { 30727, 10, -4 }, { -24108, 10, -4 }, { -4854, 10, -4 }, { 13825, 10, -4 }, { 26287, 10, -4 }, { -5494, 10, -4 }, { 13645, 10, -4 }, { 56562, 10, -4 }, { -47336, 10, -4 }, { -30874, 10, -4 }, { 69642, 10, -4 }, { 53727, 10, -4 }, { -69913, 10, -4 }, { -52365, 10, -4 }, { -71435, 10, -4 }, { -72735, 10, -4 }, { -87008, 10, -4 } }, y { { -13134, 10, -4 }, { -12124, 10, -4 }, { -485, 10, -4 }, { -9793, 10, -4 }, { 3862, 10, -4 }, { 4377, 10, -4 }, { 20718, 10, -4 }, { -2106, 10, -4 }, { -4046, 10, -4 }, { 17953, 10, -4 }, { -18593, 10, -4 }, { -892, 10, -4 }, { -2136, 10, -4 }, { 25829, 10, -4 }, { 8335, 10, -4 }, { 23717, 10, -4 }, { -22354, 10, -4 }, { -28261, 10, -4 }, { 39304, 10, -4 }, { 3193, 10, -4 }, { 37141, 10, -4 }, { 44947, 10, -4 }, { -35783, 10, -4 }, { -41692, 10, -4 }, { -595, 10, -4 }, { -45453, 10, -4 }, { 9267, 10, -4 }, { -71, 10, -3 }, { 1016, 10, -4 }, { -62, 10, -3 }, { -12034, 10, -4 }, { 784, 10, -4 }, { 251, 10, -3 }, { 2394, 10, -4 }, { 5465, 10, -4 }, { -1307, 10, -4 }, { 1826, 10, -3 }, { -25968, 10, -4 }, { 45487, 10, -4 }, { -3384, 10, -4 }, { 41497, 10, -4 }, { 55393, 10, -4 }, { -38706, 10, -4 }, { -49227, 10, -4 }, { -55909, 10, -4 }, { 19529, 10, -4 }, { -1955, 10, -4 }, { 1163, 10, -4 }, { 436, 10, -4 }, { -22037, 10, -4 }, { 688, 10, -4 }, { 371, 10, -3 }, { 14645, 10, -4 }, { -3394, 10, -4 }, { 6492, 10, -4 } }, z { { 26205, 10, -4 }, { -8011, 10, -4 }, { -11371, 10, -4 }, { -1953, 10, -3 }, { -13859, 10, -4 }, { 5663, 10, -4 }, { -3323, 10, -4 }, { 7524, 10, -4 }, { 10277, 10, -4 }, { 9827, 10, -4 }, { 11298, 10, -4 }, { -312, 10, -3 }, { 678, 10, -4 }, { 5045, 10, -4 }, { -7071, 10, -4 }, { 18389, 10, -4 }, { 19334, 10, -4 }, { 4188, 10, -4 }, { 883, 10, -3 }, { -15564, 10, -4 }, { 22097, 10, -4 }, { 17309, 10, -4 }, { 2026, 10, -3 }, { 5114, 10, -4 }, { 2085, 10, -4 }, { 13149, 10, -4 }, { -20533, 10, -4 }, { 10482, 10, -4 }, { -11671, 10, -4 }, { -28034, 10, -4 }, { -27113, 10, -4 }, { 512, 10, -3 }, { -17032, 10, -4 }, { -8637, 10, -4 }, { -28006, 10, -4 }, { 20486, 10, -4 }, { 22305, 10, -4 }, { -2216, 10, -4 }, { 5174, 10, -4 }, { 17615, 10, -4 }, { 28684, 10, -4 }, { 20169, 10, -4 }, { 26515, 10, -4 }, { -422, 10, -4 }, { 13869, 10, -4 }, { -18988, 10, -4 }, { 21219, 10, -4 }, { -18801, 10, -4 }, { -33436, 10, -4 }, { -31065, 10, -4 }, { 11709, 10, -4 }, { -27798, 10, -4 }, { -31363, 10, -4 }, { -33318, 10, -4 }, { -30419, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E90BA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1179196, 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 { 55874, 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 { "10165383 225 18041571311712320247", "10305334 12 17762299877222514152", "10369192 42 17095535023200716463", "10673678 19 17530971258847880598", "10675989 125 18336838528507882056", "10693767 8 17989208109684892071", "10721379 63 17315073251498535178", "11115154 58 17346330284106837033", "11297750 10 17544784647019293602", "11421498 54 18268722605697007098", "11578080 2 17828501485152829460", "11720765 8 17775286096851514080", "12202916 173 18202007621223262046", "12293681 160 18337408083999620722", "12717326 69 12749795604792956461", "12788726 201 18197803045729422922", "131258 43 18052252895900770330", "13149001 5 18195825174202360160", "133893 2 17098923538097054066", "13540713 4 17981057623846791584", "13636023 51 17168420463858809267", "13911987 19 18263667133122078438", "140371 6 18126872567080195272", "14068700 675 16486707883091875496", "14400156 260 18126297345640338569", "14400156 266 17829887634392401350", "14931854 50 18337971003793098404", "14955137 171 18263908987004684210", "15324884 4 17972327484342836217", "15775530 1 17691694797862851536", "15961568 22 16225768502196028527", "18681886 176 17418371402760343837", "20465049 17 18411989087013888619", "20775438 99 17773581917993631111", "21033648 29 18115589407950070181", "221357 26 18272373066180597397", "22393880 68 18338231682696845503", "23523766 6 17755283588050928419", "23536364 44 18269565939721939436", "23559900 14 17274813701782504087", "25223398 141 17823993431391223387", "3380486 77 18259707783735438120", "3388396 114 18196677119963392198", "3633792 109 17895766102152429766", "3729539 64 18263377931705119102", "44802255 64 16808175482408337582", "513532 50 17846202384860172274", "5252454 2 18186794816505428615", "6086070 43 18411697725075275483", "9658208 31 18116154565437222443" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67459, 10, -2 }, { 138, 10, -1 }, { 494, 10, -2 }, { 282, 10, -2 }, { 2511, 10, -2 }, { 41, 10, -2 }, { -109, 10, -2 }, { -25, 10, -1 }, { -1671, 10, -2 }, { -499, 10, -2 }, { 508, 10, -2 }, { -175, 10, -2 }, { 7, 10, -2 }, { 84, 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 { 1505445, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3558, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 38, 48, 17, 25, 45, 28, 27, 23, 51, 31, 42, 36, 43, 33, 39, 46, 49, 50, 34, 40, 41, 9, 10, 47, 37, 21, 29, 19, 44, 20, 16, 5, 30, 32, 26, 6, 22, 35, 24, 14, 52, 2, 12, 4, 3, 15, 11, 7, 8, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.19", "10 0.12", "11 -0.14", "12 0.63", "13 0.57", "14 0.18", "15 0.53", "16 -0.15", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.05", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.12", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.01", "32 -0.15", "33 -0.15", "34 0.08", "35 0.28", "37 0.15", "38 0.15", "39 0.15", "4 -0.28", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "6 -0.48", "7 -0.63", "8 -0.55", "9 0.5" } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "5 4 20 27 30 31 rings", "6 10 14 16 19 21 22 rings", "6 11 17 18 23 24 26 rings", "6 25 28 29 32 33 34 rings", "6 6 7 10 12 14 15 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }