PC-Compounds ::= { { id { id cid 69251150 }, 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 }, element { f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23 }, aid2 { 20, 9, 9, 10, 27, 6, 28, 29, 15, 16, 7, 9, 24, 8, 25, 26, 11, 12, 14, 16, 17, 30, 18, 31, 14, 15, 19, 32, 21, 33, 20, 34, 20, 35, 22, 36, 23, 37, 23, 38, 39 }, order { single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 9, bottom 7, below 24, parity counterclockwise, 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 }, conformers { { x { { -20396, 10, -4 }, { -11125, 10, -4 }, { -5054, 10, -4 }, { -32658, 10, -4 }, { 27357, 10, -4 }, { -27682, 10, -4 }, { -3724, 10, -3 }, { -32728, 10, -4 }, { -13828, 10, -4 }, { 823, 10, -3 }, { -36894, 10, -4 }, { -24397, 10, -4 }, { 28997, 10, -4 }, { 15645, 10, -4 }, { 34529, 10, -4 }, { 14504, 10, -4 }, { -32733, 10, -4 }, { -20234, 10, -4 }, { 36773, 10, -4 }, { -24402, 10, -4 }, { 47794, 10, -4 }, { 50013, 10, -4 }, { 55528, 10, -4 }, { -26832, 10, -4 }, { -3829, 10, -3 }, { -47322, 10, -4 }, { -8755, 10, -4 }, { -41951, 10, -4 }, { -26711, 10, -4 }, { -43364, 10, -4 }, { -2111, 10, -3 }, { 11059, 10, -4 }, { 977, 10, -3 }, { -35968, 10, -4 }, { -1375, 10, -3 }, { 32554, 10, -4 }, { 52349, 10, -4 }, { 55991, 10, -4 }, { 65852, 10, -4 } }, y { { -42032, 10, -4 }, { 29336, 10, -4 }, { 11544, 10, -4 }, { 34323, 10, -4 }, { 14412, 10, -4 }, { 2056, 10, -3 }, { 11712, 10, -4 }, { -2683, 10, -4 }, { 21096, 10, -4 }, { 911, 10, -3 }, { -11829, 10, -4 }, { -6831, 10, -4 }, { -2921, 10, -4 }, { -641, 10, -4 }, { 4943, 10, -4 }, { 16295, 10, -4 }, { -25122, 10, -4 }, { -20125, 10, -4 }, { -12719, 10, -4 }, { -29269, 10, -4 }, { 2677, 10, -4 }, { -14774, 10, -4 }, { -7062, 10, -4 }, { 16756, 10, -4 }, { 15631, 10, -4 }, { 12064, 10, -4 }, { 5586, 10, -4 }, { 34409, 10, -4 }, { 39838, 10, -4 }, { -871, 10, -3 }, { 167, 10, -4 }, { -6537, 10, -4 }, { 24079, 10, -4 }, { -32244, 10, -4 }, { -23357, 10, -4 }, { -1881, 10, -3 }, { 8585, 10, -4 }, { -22354, 10, -4 }, { -8597, 10, -4 } }, z { { 3838, 10, -4 }, { 7967, 10, -4 }, { -616, 10, -3 }, { -7815, 10, -4 }, { 10965, 10, -4 }, { -7227, 10, -4 }, { 934, 10, -4 }, { 1713, 10, -4 }, { -732, 10, -4 }, { -2776, 10, -4 }, { -796, 10, -3 }, { 12103, 10, -4 }, { -5696, 10, -4 }, { -9291, 10, -4 }, { 4625, 10, -4 }, { 7197, 10, -4 }, { -7243, 10, -4 }, { 12822, 10, -4 }, { -12099, 10, -4 }, { 3149, 10, -4 }, { 819, 10, -3 }, { -8329, 10, -4 }, { 1826, 10, -4 }, { -17477, 10, -4 }, { 11147, 10, -4 }, { -341, 10, -3 }, { -13534, 10, -4 }, { -12004, 10, -4 }, { -13992, 10, -4 }, { -16115, 10, -4 }, { 1974, 10, -3 }, { -1721, 10, -3 }, { 13008, 10, -4 }, { -14776, 10, -4 }, { 2091, 10, -3 }, { -20062, 10, -4 }, { 16117, 10, -4 }, { -13298, 10, -4 }, { 483, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0420B04E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 622523, 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 { 40627, 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 { "11045977 3 18272929380704464508", "11370993 144 17774737363133554858", "11552529 35 17560519637184971095", "12363563 72 18265058118173033787", "12500047 106 18263360300320868132", "12553582 1 18048333420187860143", "12633257 1 18059310815076941089", "12990986 174 18265053707273496754", "13402501 40 18343586226518668831", "14081887 123 18412256225331379442", "14251757 5 18335999617809317294", "14659021 117 18264757929913038443", "14866123 147 18411422822036811499", "15042514 8 18334584585658328267", "15352361 1 18340485693790882183", "15927050 60 18053377700948908301", "16752209 62 18186792565704870289", "167882 2 17396692091773260645", "17913733 40 17344896637504199456", "20403669 9 18412546547724890054", "21133410 52 16470638877371364662", "21133410 58 17546432844957098607", "221490 88 18342458179592486120", "23559900 14 18411973693788056160", "23728640 28 18334581226730100203", "3027735 51 18411413973945382103", "4015057 19 18059275639654372425", "508706 21 18411700980396904014", "5364581 5 18268416010169512232", "56633871 153 18123201357705434003", "574716 61 16733563717988612302", "59755656 520 18267297622165699269", "602551 16 18335700533846299490", "8809292 202 18412547587170051829", "9709674 26 18340203085000632720" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44524, 10, -2 }, { 1029, 10, -2 }, { 375, 10, -2 }, { 115, 10, -2 }, { 1117, 10, -2 }, { 99, 10, -2 }, { -7, 10, -2 }, { 309, 10, -2 }, { 66, 10, -2 }, { -52, 10, -1 }, { -7, 10, -2 }, { 12, 10, -2 }, { 13, 10, -2 }, { 138, 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 { 971829, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2418, 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, 5, 43, 17, 32, 18, 10, 28, 31, 40, 26, 44, 36, 24, 20, 42, 34, 21, 4, 37, 39, 2, 22, 41, 9, 30, 14, 23, 38, 27, 11, 25, 7, 15, 12, 3, 6, 33, 13, 29, 35, 16, 19, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.19", "10 0.12", "11 -0.15", "12 -0.15", "14 -0.15", "15 0.31", "16 0.16", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.19", "21 -0.15", "22 -0.15", "23 -0.15", "27 0.37", "28 0.36", "29 0.36", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.99", "5 -0.62", "6 0.33", "7 0.14", "8 -0.14", "9 0.57" } }, { 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 { 5, 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 { "8", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 acceptor", "6 13 15 19 21 22 23 rings", "6 5 10 13 14 15 16 rings", "6 8 11 12 17 18 20 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }