PC-Compounds ::= { { id { id cid 70555529 }, 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 }, element { cl, o, o, o, o, o, o, o, n, 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 }, charge { { aid 7, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 16, 16, 17, 18, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 21, 12, 15, 14, 19, 20, 26, 15, 20, 9, 9, 11, 11, 13, 15, 16, 18, 20, 27, 14, 28, 17, 17, 29, 30, 31, 32, 33, 21, 22, 23, 24, 34, 25, 35, 25, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 18, bottom 20, below 27, 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 }, conformers { { x { { 39595, 10, -4 }, { -17459, 10, -4 }, { 28737, 10, -4 }, { -29997, 10, -4 }, { -27036, 10, -4 }, { -939, 10, -3 }, { -29845, 10, -4 }, { -30159, 10, -4 }, { -24275, 10, -4 }, { -7832, 10, -4 }, { -10806, 10, -4 }, { -2718, 10, -3 }, { 5456, 10, -4 }, { 1577, 10, -3 }, { -18537, 10, -4 }, { -492, 10, -4 }, { 12797, 10, -4 }, { -38927, 10, -4 }, { 32384, 10, -4 }, { -20872, 10, -4 }, { 37546, 10, -4 }, { 30816, 10, -4 }, { 4114, 10, -3 }, { 34408, 10, -4 }, { 39572, 10, -4 }, { -25414, 10, -4 }, { -30365, 10, -4 }, { 7621, 10, -4 }, { -2652, 10, -4 }, { 2079, 10, -3 }, { -46887, 10, -4 }, { -43153, 10, -4 }, { -35766, 10, -4 }, { 2691, 10, -3 }, { 45175, 10, -4 }, { 33208, 10, -4 }, { 42373, 10, -4 }, { -3361, 10, -3 }, { -16961, 10, -4 }, { -22622, 10, -4 } }, y { { -3089, 10, -4 }, { -7017, 10, -4 }, { 15226, 10, -4 }, { -40417, 10, -4 }, { 6777, 10, -4 }, { -3238, 10, -3 }, { 28644, 10, -4 }, { 36732, 10, -4 }, { 30907, 10, -4 }, { 14061, 10, -4 }, { 26716, 10, -4 }, { -17023, 10, -4 }, { 10198, 10, -4 }, { 18987, 10, -4 }, { 4444, 10, -4 }, { 35505, 10, -4 }, { 31642, 10, -4 }, { -14744, 10, -4 }, { 256, 10, -3 }, { -30616, 10, -4 }, { -6855, 10, -4 }, { -707, 10, -4 }, { -19536, 10, -4 }, { -13387, 10, -4 }, { -22802, 10, -4 }, { -53826, 10, -4 }, { -16747, 10, -4 }, { 39, 10, -3 }, { 45402, 10, -4 }, { 3853, 10, -3 }, { -22077, 10, -4 }, { -4733, 10, -4 }, { -15459, 10, -4 }, { 6538, 10, -4 }, { -26983, 10, -4 }, { -15925, 10, -4 }, { -32674, 10, -4 }, { -60625, 10, -4 }, { -55966, 10, -4 }, { -55347, 10, -4 } }, z { { 24812, 10, -4 }, { -355, 10, -4 }, { 3449, 10, -4 }, { 2666, 10, -4 }, { 15393, 10, -4 }, { -3858, 10, -4 }, { -14642, 10, -4 }, { 5764, 10, -4 }, { -3645, 10, -4 }, { 3283, 10, -4 }, { -1776, 10, -4 }, { 2252, 10, -4 }, { 5036, 10, -4 }, { 173, 10, -3 }, { 6939, 10, -4 }, { -5085, 10, -4 }, { -3329, 10, -4 }, { -71, 10, -2 }, { -801, 10, -4 }, { 3, 10, -4 }, { 8103, 10, -4 }, { -14272, 10, -4 }, { 3537, 10, -4 }, { -18837, 10, -4 }, { -9934, 10, -4 }, { 664, 10, -4 }, { 12748, 10, -4 }, { 9204, 10, -4 }, { -9038, 10, -4 }, { -5923, 10, -4 }, { -5471, 10, -4 }, { -574, 10, -3 }, { -17571, 10, -4 }, { -2137, 10, -3 }, { 10351, 10, -4 }, { -29329, 10, -4 }, { -13492, 10, -4 }, { 3134, 10, -4 }, { 7274, 10, -4 }, { -9806, 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 "0434978900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 817004, 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 { 4068, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "107951 10 17243885362536114657", "11014199 57 18267028447400168210", "11578080 2 17096069292095965868", "116883 192 18411699928256302509", "12156800 1 16332370504862778806", "12422481 6 18057067777788012435", "12553582 1 18337401525225759370", "12788726 201 18333735744815929378", "13083527 12 17902207225471870680", "13122387 1 18411987987476107990", "13583140 156 15482674550198862553", "138480 1 16032393740948299390", "14251757 5 18123498015301592686", "16752209 62 18262235508578586130", "17974551 9 16628865888645833682", "19591789 44 18266467494848827297", "20028762 73 18272087142261014941", "20775438 99 17836887400192251149", "20775530 9 18122907804699950735", "21421861 104 17835539475760887139", "23184049 29 18410293631488531704", "23557571 272 18271516525400300912", "23559900 14 18198341964417799986", "238 59 16894833735341491546", "3027735 51 18269829823071385015", "314173 41 18193562395977993279", "3298306 158 17759805845031426781", "5265222 85 17689452490375634534", "5309563 4 17834958950758767631", "9709674 26 18270953545255936436" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49087, 10, -2 }, { 795, 10, -2 }, { 627, 10, -2 }, { 142, 10, -2 }, { 293, 10, -2 }, { 25, 10, -1 }, { -27, 10, -2 }, { 596, 10, -2 }, { -27, 10, -2 }, { -719, 10, -2 }, { 82, 10, -2 }, { 154, 10, -2 }, { 17, 10, -2 }, { 57, 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 { 1037667, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2755, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 26, 80, 96, 45, 68, 31, 40, 47, 76, 64, 52, 104, 84, 101, 49, 65, 79, 94, 19, 18, 25, 89, 54, 61, 95, 51, 3, 102, 67, 34, 90, 37, 41, 62, 86, 98, 53, 83, 91, 43, 21, 50, 77, 33, 100, 59, 28, 27, 99, 20, 46, 70, 16, 92, 56, 73, 29, 71, 30, 38, 42, 2, 12, 82, 13, 5, 63, 48, 103, 7, 97, 15, 11, 57, 74, 6, 32, 88, 78, 60, 85, 81, 17, 44, 22, 72, 23, 66, 14, 55, 4, 93, 10, 58, 9, 8, 36, 69, 87, 39, 75, 24, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.09", "11 0.13", "12 0.34", "13 -0.15", "14 0.08", "15 0.63", "16 -0.15", "17 -0.15", "19 0.08", "2 -0.43", "20 0.66", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "28 0.15", "29 0.15", "3 -0.17", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.43", "5 -0.57", "6 -0.57", "7 -0.52", "8 -0.52", "9 0.91" } }, { 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 { 8, 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 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "6 10 11 13 14 16 17 rings", "6 19 21 22 23 24 25 rings" } } }, count { heavy-atom 26, 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 1 } } }