PC-Compounds ::= { { id { id cid 66879438 }, 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 { s, n, n, n, n, 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, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 5, 9, 6, 9, 12, 7, 18, 30, 9, 11, 11, 7, 20, 21, 22, 23, 10, 11, 24, 25, 13, 15, 26, 27, 28, 14, 29, 16, 19, 17, 31, 17, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, 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 }, conformers { { x { { 14842, 10, -4 }, { 30375, 10, -4 }, { 32845, 10, -4 }, { 7893, 10, -4 }, { -903, 10, -4 }, { 33509, 10, -4 }, { 29889, 10, -4 }, { -15819, 10, -4 }, { 18193, 10, -4 }, { -24266, 10, -4 }, { -2493, 10, -4 }, { 41378, 10, -4 }, { -21491, 10, -4 }, { -2939, 10, -3 }, { -34941, 10, -4 }, { -40064, 10, -4 }, { -42838, 10, -4 }, { 29706, 10, -4 }, { -26424, 10, -4 }, { 44143, 10, -4 }, { 27986, 10, -4 }, { 19222, 10, -4 }, { 35504, 10, -4 }, { -13922, 10, -4 }, { -21275, 10, -4 }, { 50271, 10, -4 }, { 38449, 10, -4 }, { 44312, 10, -4 }, { -13194, 10, -4 }, { 42723, 10, -4 }, { -37207, 10, -4 }, { -46304, 10, -4 }, { -51148, 10, -4 }, { 31916, 10, -4 }, { 3567, 10, -3 }, { 19078, 10, -4 }, { -31402, 10, -4 }, { -15647, 10, -4 }, { -29845, 10, -4 } }, y { { 2897, 10, -3 }, { 8413, 10, -4 }, { -28611, 10, -4 }, { 9872, 10, -4 }, { 29638, 10, -4 }, { -4248, 10, -4 }, { -16028, 10, -4 }, { 16303, 10, -4 }, { 1431, 10, -3 }, { 6138, 10, -4 }, { 18842, 10, -4 }, { 14179, 10, -4 }, { -7447, 10, -4 }, { -16952, 10, -4 }, { 10217, 10, -4 }, { -12872, 10, -4 }, { 711, 10, -4 }, { -39958, 10, -4 }, { -31476, 10, -4 }, { -4537, 10, -4 }, { -4788, 10, -4 }, { -15577, 10, -4 }, { -15338, 10, -4 }, { 13041, 10, -4 }, { 25784, 10, -4 }, { 7782, 10, -4 }, { 15155, 10, -4 }, { 23961, 10, -4 }, { -10649, 10, -4 }, { -28917, 10, -4 }, { 20766, 10, -4 }, { -20178, 10, -4 }, { 3888, 10, -4 }, { -49262, 10, -4 }, { -39838, 10, -4 }, { -40122, 10, -4 }, { -35343, 10, -4 }, { -33199, 10, -4 }, { -37235, 10, -4 } }, z { { 8128, 10, -4 }, { 715, 10, -4 }, { -4015, 10, -4 }, { -7005, 10, -4 }, { 2499, 10, -4 }, { -623, 10, -3 }, { 2721, 10, -4 }, { -11911, 10, -4 }, { -14, 10, -3 }, { -5, 10, -1 }, { -5155, 10, -4 }, { 8717, 10, -4 }, { -653, 10, -3 }, { -63, 10, -4 }, { 3001, 10, -4 }, { 7938, 10, -4 }, { 9471, 10, -4 }, { 4556, 10, -4 }, { -1698, 10, -4 }, { -8926, 10, -4 }, { -15704, 10, -4 }, { 5246, 10, -4 }, { 12124, 10, -4 }, { -22226, 10, -4 }, { -12882, 10, -4 }, { 8492, 10, -4 }, { 19227, 10, -4 }, { 4761, 10, -4 }, { -12791, 10, -4 }, { -6526, 10, -4 }, { 4302, 10, -4 }, { 13018, 10, -4 }, { 15702, 10, -4 }, { -766, 10, -4 }, { 13738, 10, -4 }, { 7183, 10, -4 }, { -10646, 10, -4 }, { -2634, 10, -4 }, { 6968, 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 "03FC7FCE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 385456, 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 { 30686, 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 { "10616163 171 18266744764635947255", "114674 6 18335138738865086978", "11552529 35 17916304012363882911", "117890 22 18410860979256342671", "12038231 1 18265614458151181222", "12506688 2 18411136918231172756", "12553582 1 18412540981694837182", "12596602 18 17131558361167975531", "13122387 1 18409163303238844010", "13140716 1 18125157392652957705", "13533116 47 18271526524311129391", "13583140 156 17559670840437230433", "14178342 30 18197771313566918129", "14251705 54 18409446973159562150", "14617045 38 18336278885004052054", "14866123 147 17475798645696836881", "14916288 52 18266456503880122638", "15422964 175 18409442583645333740", "17804303 29 18339937003666953989", "17859628 97 17040354614789420592", "1813 80 17313109674176320357", "19930381 70 18409166584847098427", "20281475 54 18336548325482607349", "20291156 8 18336549304877250542", "20645477 70 18045485672239707765", "21279426 13 18190452754595023077", "21673915 165 18267864076115607738", "2255824 54 17974293419201208756", "23559900 14 18337381648565837620", "314173 41 18340497711404535444", "3737641 26 18339373984920053242", "5486654 36 17907304247860808554", "6433294 58 18337953390053621682", "7097593 13 18341618156686912295" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37494, 10, -2 }, { 845, 10, -2 }, { 441, 10, -2 }, { 97, 10, -2 }, { 66, 10, -2 }, { 343, 10, -2 }, { 0, 10, 0 }, { 383, 10, -2 }, { 194, 10, -2 }, { -33, 10, -1 }, { 48, 10, -2 }, { 2, 10, -1 }, { -24, 10, -2 }, { 53, 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 { 758381, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2225, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 48, 27, 33, 49, 37, 88, 30, 90, 46, 82, 100, 76, 43, 67, 73, 60, 98, 113, 110, 97, 23, 15, 77, 96, 44, 83, 59, 99, 81, 106, 40, 69, 74, 8, 94, 41, 71, 29, 52, 9, 20, 45, 107, 51, 19, 72, 61, 62, 42, 12, 35, 65, 102, 75, 21, 103, 105, 115, 109, 13, 7, 89, 101, 26, 64, 55, 104, 6, 28, 84, 114, 38, 92, 2, 36, 25, 68, 57, 39, 18, 16, 79, 111, 4, 54, 112, 5, 3, 78, 66, 58, 63, 50, 14, 95, 32, 80, 87, 93, 24, 91, 10, 70, 31, 47, 56, 11, 85, 86, 17, 108, 22, 53, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 -0.14", "11 0.34", "12 0.37", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.27", "19 0.14", "2 -0.82", "29 0.15", "3 -0.9", "30 0.36", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.51", "6 0.37", "7 0.27", "8 0.32", "9 0.46" } }, { 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 { 6, 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 3 cation", "1 3 donor", "3 2 4 9 cation", "3 4 5 11 cation", "5 1 4 5 9 11 rings", "6 10 13 14 15 16 17 rings" } } }, count { heavy-atom 19, 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 1 } } }