PC-Compounds ::= { { id { id cid 6438881 }, 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, 56 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 3, 14, 24, 55, 56, 24, 6, 7, 25, 26, 8, 27, 28, 11, 29, 30, 12, 31, 32, 10, 15, 33, 34, 17, 35, 36, 18, 37, 38, 39, 40, 14, 16, 41, 42, 20, 43, 16, 44, 45, 24, 46, 47, 19, 48, 21, 49, 50, 22, 51, 23, 52, 23, 53, 54 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 20, bottom 13, below 43, parity counterclockwise, type tetrahedral }, planar { left 11, ltop 7, lbottom 37, right 18, rtop 19, rbottom 48, parity same, type planar }, planar { left 15, ltop 9, lbottom 44, right 16, rtop 45, rbottom 13, parity opposite, type planar }, planar { left 20, ltop 14, lbottom 51, right 22, rtop 23, rbottom 53, parity same, type planar }, planar { left 21, ltop 19, lbottom 52, right 23, rtop 22, rbottom 54, parity same, type planar } }, 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, 56 }, conformers { { x { { 24593, 10, -4 }, { 25995, 10, -4 }, { 19493, 10, -4 }, { 41202, 10, -4 }, { -32459, 10, -4 }, { -19195, 10, -4 }, { -31612, 10, -4 }, { -20519, 10, -4 }, { 30671, 10, -4 }, { 23214, 10, -4 }, { -44558, 10, -4 }, { -7455, 10, -4 }, { 18125, 10, -4 }, { 13334, 10, -4 }, { 22634, 10, -4 }, { 26117, 10, -4 }, { 18526, 10, -4 }, { -47899, 10, -4 }, { -39135, 10, -4 }, { 4557, 10, -4 }, { -30049, 10, -4 }, { -8796, 10, -4 }, { -16692, 10, -4 }, { 2991, 10, -3 }, { -40197, 10, -4 }, { -35651, 10, -4 }, { -15906, 10, -4 }, { -11516, 10, -4 }, { -23394, 10, -4 }, { -28962, 10, -4 }, { -28367, 10, -4 }, { -23521, 10, -4 }, { 40199, 10, -4 }, { 33251, 10, -4 }, { 14444, 10, -4 }, { 29758, 10, -4 }, { -5157, 10, -3 }, { 469, 10, -4 }, { -8698, 10, -4 }, { -4207, 10, -4 }, { 24606, 10, -4 }, { 9529, 10, -4 }, { 7785, 10, -4 }, { 13526, 10, -4 }, { 35271, 10, -4 }, { 13094, 10, -4 }, { 11617, 10, -4 }, { -5745, 10, -3 }, { -4586, 10, -3 }, { -3392, 10, -3 }, { 9634, 10, -4 }, { -3501, 10, -3 }, { -1359, 10, -3 }, { -11816, 10, -4 }, { 33276, 10, -4 }, { 19014, 10, -4 } }, y { { -3126, 10, -3 }, { 13602, 10, -4 }, { -39426, 10, -4 }, { 24924, 10, -4 }, { 20205, 10, -4 }, { 27527, 10, -4 }, { 9551, 10, -4 }, { 38218, 10, -4 }, { 929, 10, -3 }, { 2186, 10, -3 }, { 2227, 10, -4 }, { 45739, 10, -4 }, { -26161, 10, -4 }, { -28853, 10, -4 }, { -3311, 10, -4 }, { -13477, 10, -4 }, { 21535, 10, -4 }, { -8944, 10, -4 }, { -15509, 10, -4 }, { -17815, 10, -4 }, { -2635, 10, -3 }, { -1703, 10, -3 }, { -27075, 10, -4 }, { 20532, 10, -4 }, { 27516, 10, -4 }, { 15609, 10, -4 }, { 32146, 10, -4 }, { 2027, 10, -3 }, { 2637, 10, -4 }, { 14377, 10, -4 }, { 45356, 10, -4 }, { 33588, 10, -4 }, { 8442, 10, -4 }, { 10479, 10, -4 }, { 23411, 10, -4 }, { 30532, 10, -4 }, { 6355, 10, -4 }, { 38981, 10, -4 }, { 53521, 10, -4 }, { 50542, 10, -4 }, { -34424, 10, -4 }, { -26036, 10, -4 }, { -38302, 10, -4 }, { -401, 10, -3 }, { -12776, 10, -4 }, { 30767, 10, -4 }, { 13175, 10, -4 }, { -13653, 10, -4 }, { -20276, 10, -4 }, { -7971, 10, -4 }, { -9704, 10, -4 }, { -34507, 10, -4 }, { -8387, 10, -4 }, { -35648, 10, -4 }, { 1264, 10, -3 }, { -3223, 10, -3 } }, z { { 11289, 10, -4 }, { 17749, 10, -4 }, { 22159, 10, -4 }, { 5171, 10, -4 }, { 44, 10, -3 }, { 2721, 10, -4 }, { -10543, 10, -4 }, { 13567, 10, -4 }, { -2234, 10, -3 }, { -17669, 10, -4 }, { -12576, 10, -4 }, { 15565, 10, -4 }, { -11475, 10, -4 }, { 2885, 10, -4 }, { -20878, 10, -4 }, { -12854, 10, -4 }, { -3104, 10, -4 }, { -5942, 10, -4 }, { 4325, 10, -4 }, { 8246, 10, -4 }, { -883, 10, -4 }, { 7093, 10, -4 }, { 304, 10, -4 }, { 6751, 10, -4 }, { -224, 10, -3 }, { 9873, 10, -4 }, { -6666, 10, -4 }, { 5644, 10, -4 }, { -849, 10, -3 }, { -20039, 10, -4 }, { 10808, 10, -4 }, { 23038, 10, -4 }, { -16981, 10, -4 }, { -32935, 10, -4 }, { -24081, 10, -4 }, { -19205, 10, -4 }, { -19777, 10, -4 }, { 18931, 10, -4 }, { 23161, 10, -4 }, { 6281, 10, -4 }, { -14665, 10, -4 }, { -18292, 10, -4 }, { 2476, 10, -4 }, { -26771, 10, -4 }, { -7031, 10, -4 }, { -858, 10, -4 }, { -1598, 10, -4 }, { -8123, 10, -4 }, { 11596, 10, -4 }, { 10248, 10, -4 }, { 13426, 10, -4 }, { -613, 10, -3 }, { 11528, 10, -4 }, { -4198, 10, -4 }, { 24252, 10, -4 }, { 28682, 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 "00623FE100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 14128, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30503, 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 { "10838868 49 17762572512729462840", "12100795 323 16686257496518291445", "13402501 40 17981324804893201305", "13947920 24 17616565151105223756", "14123250 116 18265919989602882589", "14251764 3 17843964981930051468", "14725015 67 17688300605478891539", "17093844 170 18339366378274645948", "20764821 26 18339375169840618029", "3493558 16 18265029398011498178", "5895379 119 18124882252668651790", "84936 182 18187653517548565558" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47043, 10, -2 }, { 794, 10, -2 }, { 616, 10, -2 }, { 197, 10, -2 }, { 481, 10, -2 }, { 232, 10, -2 }, { 17, 10, -2 }, { 72, 10, -2 }, { 235, 10, -2 }, { -57, 10, -2 }, { -38, 10, -1 }, { -17, 10, -1 }, { 8, 10, -2 }, { -97, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 891195, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2884, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 123, 136, 71, 18, 17, 48, 143, 11, 72, 128, 135, 33, 119, 96, 85, 39, 103, 80, 129, 32, 3, 100, 92, 21, 82, 106, 142, 79, 144, 7, 8, 131, 107, 65, 40, 99, 113, 137, 53, 86, 108, 68, 13, 134, 112, 54, 127, 104, 132, 111, 6, 120, 77, 24, 76, 59, 115, 25, 62, 43, 74, 75, 89, 78, 14, 64, 70, 124, 56, 19, 83, 126, 138, 34, 102, 116, 125, 88, 42, 10, 122, 66, 98, 47, 9, 44, 117, 60, 140, 141, 121, 58, 45, 130, 105, 114, 67, 93, 26, 145, 37, 5, 38, 28, 61, 12, 50, 15, 133, 69, 36, 94, 41, 16, 49, 101, 110, 87, 55, 97, 81, 23, 52, 95, 84, 57, 29, 139, 109, 31, 2, 63, 46, 73, 30, 20, 22, 91, 27, 35, 51, 90, 4, 118 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.28", "11 -0.29", "13 0.14", "14 0.42", "15 -0.29", "16 -0.29", "17 0.06", "18 -0.29", "19 0.28", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.15", "23 -0.15", "24 0.66", "3 -0.4", "37 0.15", "4 -0.57", "44 0.15", "45 0.15", "48 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "56 0.4", "7 0.14", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15, 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 { "6", "1 12 hydrophobe", "1 2 acceptor", "1 4 acceptor", "3 2 4 24 anion", "4 9 10 15 17 hydrophobe", "5 5 6 7 8 11 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }