PC-Compounds ::= { { id { id cid 60192962 }, 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 }, element { s, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 4, 5, 6, 15, 23, 12, 34, 9, 10, 13, 9, 10, 11, 28, 12, 29, 13, 30, 14, 16, 31, 32, 17, 19, 20, 21, 18, 33, 22, 35, 22, 36, 25, 37, 23, 38, 24, 39, 40, 26, 26, 41, 27, 42, 43, 44, 45, 46 }, order { double, double, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 12, bottom 8, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 8, bottom 13, below 30, parity clockwise, type tetrahedral }, planar { left 19, ltop 14, lbottom 37, right 25, rtop 42, rbottom 27, parity opposite, 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 }, conformers { { x { { -21128, 10, -4 }, { -51158, 10, -4 }, { 22609, 10, -4 }, { -1888, 10, -3 }, { -25271, 10, -4 }, { -7282, 10, -4 }, { -12166, 10, -4 }, { 12549, 10, -4 }, { 6565, 10, -4 }, { -1022, 10, -4 }, { 25197, 10, -4 }, { 8646, 10, -4 }, { -7209, 10, -4 }, { 36427, 10, -4 }, { -32848, 10, -4 }, { 25156, 10, -4 }, { 47617, 10, -4 }, { 36346, 10, -4 }, { 3674, 10, -3 }, { -37464, 10, -4 }, { -37492, 10, -4 }, { 47577, 10, -4 }, { -46724, 10, -4 }, { -46752, 10, -4 }, { 45671, 10, -4 }, { -51369, 10, -4 }, { 45666, 10, -4 }, { 13613, 10, -4 }, { 8663, 10, -4 }, { -1554, 10, -4 }, { 4449, 10, -4 }, { 4044, 10, -4 }, { 16561, 10, -4 }, { 23642, 10, -4 }, { 56462, 10, -4 }, { 36318, 10, -4 }, { 29007, 10, -4 }, { -33921, 10, -4 }, { -34045, 10, -4 }, { 56285, 10, -4 }, { -50362, 10, -4 }, { 53427, 10, -4 }, { -58575, 10, -4 }, { 44453, 10, -4 }, { 37589, 10, -4 }, { 55177, 10, -4 } }, y { { -12937, 10, -4 }, { 25711, 10, -4 }, { 3248, 10, -4 }, { -26505, 10, -4 }, { -10141, 10, -4 }, { -35, 10, -2 }, { 16287, 10, -4 }, { 58, 10, -3 }, { -5386, 10, -4 }, { -2592, 10, -4 }, { -5986, 10, -4 }, { 206, 10, -3 }, { 7888, 10, -4 }, { 1607, 10, -4 }, { -5503, 10, -4 }, { -1974, 10, -3 }, { -4553, 10, -4 }, { -25902, 10, -4 }, { 15986, 10, -4 }, { 7422, 10, -4 }, { -12551, 10, -4 }, { -18309, 10, -4 }, { 13299, 10, -4 }, { -6674, 10, -4 }, { 22564, 10, -4 }, { 6252, 10, -4 }, { 37372, 10, -4 }, { 11458, 10, -4 }, { -16089, 10, -4 }, { -12318, 10, -4 }, { 12168, 10, -4 }, { -3266, 10, -4 }, { -25892, 10, -4 }, { 8087, 10, -4 }, { 1181, 10, -4 }, { -36612, 10, -4 }, { 21679, 10, -4 }, { 13051, 10, -4 }, { -22613, 10, -4 }, { -23107, 10, -4 }, { -12156, 10, -4 }, { 16987, 10, -4 }, { 10833, 10, -4 }, { 39689, 10, -4 }, { 42288, 10, -4 }, { 4159, 10, -3 } }, z { { -12947, 10, -4 }, { 1698, 10, -4 }, { -30355, 10, -4 }, { -8465, 10, -4 }, { -26522, 10, -4 }, { -9319, 10, -4 }, { 18483, 10, -4 }, { -2117, 10, -4 }, { -14952, 10, -4 }, { 4356, 10, -4 }, { 4141, 10, -4 }, { -27918, 10, -4 }, { 12198, 10, -4 }, { 7424, 10, -4 }, { -2042, 10, -4 }, { 6462, 10, -4 }, { 13027, 10, -4 }, { 12065, 10, -4 }, { 5125, 10, -4 }, { -4529, 10, -4 }, { 9062, 10, -4 }, { 15348, 10, -4 }, { 4089, 10, -4 }, { 17682, 10, -4 }, { -2593, 10, -4 }, { 15195, 10, -4 }, { -4594, 10, -4 }, { -3423, 10, -4 }, { -16299, 10, -4 }, { 9411, 10, -4 }, { -27471, 10, -4 }, { -36301, 10, -4 }, { 3967, 10, -4 }, { -38725, 10, -4 }, { 15706, 10, -4 }, { 13866, 10, -4 }, { 10239, 10, -4 }, { -1312, 10, -3 }, { 11252, 10, -4 }, { 19719, 10, -4 }, { 26335, 10, -4 }, { -7786, 10, -4 }, { 21905, 10, -4 }, { -15219, 10, -4 }, { 918, 10, -4 }, { -1207, 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 "039678C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 524673, 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 { 4569, 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 { "10759866 29 18342459257312623680", "11370993 144 18114458972789390867", "12236239 1 18202557393942328954", "12553582 1 16988849388582695977", "12616971 3 18411692201857777570", "12633257 1 18060128825900420274", "12788726 201 17703519813101511281", "12892183 10 18187654630292754651", "13583140 156 18335414651964215241", "13675066 3 17894346657650982639", "13726171 33 17344080816375978112", "14341114 328 18271806873410316354", "14790565 3 17974574903300889556", "15209289 33 14635158871991734065", "1601671 61 17132119065075248352", "17349148 13 16773788208587569625", "17844677 252 18333735693223879721", "1813 80 16515688801501577286", "20715895 44 17983293729903523953", "23559900 14 17346330249820633446", "3633792 109 17458333145073653607", "5104073 3 18040152915916481145", "633830 44 18341049726671875646" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52465, 10, -2 }, { 1183, 10, -2 }, { 282, 10, -2 }, { 227, 10, -2 }, { 307, 10, -2 }, { 118, 10, -2 }, { 177, 10, -2 }, { 325, 10, -2 }, { -573, 10, -2 }, { -365, 10, -2 }, { -51, 10, -2 }, { 7, 10, -1 }, { -6, 10, -2 }, { -17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1102432, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2969, 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, 87, 132, 119, 48, 100, 63, 135, 111, 67, 137, 140, 28, 95, 86, 108, 123, 122, 26, 83, 75, 143, 32, 68, 114, 13, 110, 61, 29, 66, 97, 144, 133, 104, 25, 130, 59, 113, 85, 118, 50, 96, 138, 134, 91, 4, 62, 56, 71, 129, 49, 141, 64, 80, 60, 115, 20, 88, 126, 70, 79, 139, 93, 102, 105, 69, 43, 35, 55, 5, 127, 120, 77, 21, 24, 131, 94, 81, 124, 33, 7, 121, 11, 15, 128, 8, 47, 92, 78, 89, 112, 9, 19, 117, 6, 76, 107, 116, 23, 90, 72, 14, 52, 18, 22, 98, 30, 34, 40, 27, 103, 36, 99, 45, 101, 84, 109, 125, 42, 39, 12, 74, 41, 44, 46, 16, 142, 57, 58, 3, 106, 65, 17, 53, 38, 37, 2, 136, 31, 82, 51, 54, 10, 73 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 1.45", "10 0.49", "11 -0.11", "12 0.28", "13 0.38", "14 0.03", "15 -0.01", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.18", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.19", "24 -0.15", "25 -0.29", "26 -0.15", "27 0.14", "3 -0.68", "33 0.15", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.65", "6 -0.75", "7 -0.56", "8 0.11", "9 0.31" } }, { 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 { 58, 10, -1 } }, { 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 { "9", "1 27 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "4 6 8 9 10 rings", "6 11 14 16 17 18 22 rings", "6 15 20 21 23 24 26 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }