PC-Compounds ::= { { id { id cid 11954060 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 5, 6, 12, 50, 12, 17, 51, 6, 7, 25, 9, 26, 8, 27, 28, 10, 29, 30, 11, 31, 12, 32, 33, 16, 34, 14, 15, 35, 36, 17, 37, 38, 18, 39, 40, 21, 41, 19, 42, 20, 43, 44, 22, 45, 46, 47, 48, 23, 49, 24, 52, 24, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 9, bottom 5, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 14, bottom 19, below 42, parity clockwise, type tetrahedral }, planar { left 9, ltop 6, lbottom 31, right 11, rtop 34, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 11, lbottom 41, right 21, rtop 49, rbottom 23, parity opposite, type planar }, planar { left 19, ltop 17, lbottom 45, right 22, rtop 52, rbottom 24, parity opposite, type planar }, planar { left 23, ltop 21, lbottom 53, right 24, 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 }, conformers { { x { { -56761, 10, -4 }, { -19786, 10, -4 }, { -2639, 10, -3 }, { 55977, 10, -4 }, { -49583, 10, -4 }, { -44077, 10, -4 }, { -55972, 10, -4 }, { -46016, 10, -4 }, { -3205, 10, -3 }, { -37412, 10, -4 }, { -19377, 10, -4 }, { -27524, 10, -4 }, { 50066, 10, -4 }, { 5682, 10, -3 }, { 36847, 10, -4 }, { -7937, 10, -4 }, { 48668, 10, -4 }, { 29482, 10, -4 }, { 45103, 10, -4 }, { 16786, 10, -4 }, { 5038, 10, -4 }, { 32483, 10, -4 }, { 16489, 10, -4 }, { 29126, 10, -4 }, { -45612, 10, -4 }, { -44433, 10, -4 }, { -62997, 10, -4 }, { -61953, 10, -4 }, { -39507, 10, -4 }, { -51568, 10, -4 }, { -33926, 10, -4 }, { -3161, 10, -3 }, { -43802, 10, -4 }, { -17429, 10, -4 }, { 56953, 10, -4 }, { 48399, 10, -4 }, { 66612, 10, -4 }, { 59013, 10, -4 }, { 38833, 10, -4 }, { 29976, 10, -4 }, { -10305, 10, -4 }, { 39648, 10, -4 }, { 26958, 10, -4 }, { 36195, 10, -4 }, { 53385, 10, -4 }, { 9692, 10, -4 }, { 11943, 10, -4 }, { 19008, 10, -4 }, { 6718, 10, -4 }, { -13311, 10, -4 }, { 50317, 10, -4 }, { 24761, 10, -4 }, { 14629, 10, -4 }, { 37262, 10, -4 } }, y { { -19461, 10, -4 }, { 36225, 10, -4 }, { 33453, 10, -4 }, { -6266, 10, -4 }, { -7067, 10, -4 }, { -19026, 10, -4 }, { 4061, 10, -4 }, { 14329, 10, -4 }, { -25624, 10, -4 }, { 20818, 10, -4 }, { -21798, 10, -4 }, { 30676, 10, -4 }, { 14508, 10, -4 }, { 9144, 10, -4 }, { 21762, 10, -4 }, { -28683, 10, -4 }, { -1512, 10, -4 }, { 27115, 10, -4 }, { -13338, 10, -4 }, { 3478, 10, -3 }, { -25652, 10, -4 }, { -17251, 10, -4 }, { -32542, 10, -4 }, { -2865, 10, -3 }, { -4189, 10, -4 }, { -19003, 10, -4 }, { 9172, 10, -4 }, { 193, 10, -4 }, { 9395, 10, -4 }, { 22069, 10, -4 }, { -3432, 10, -3 }, { 13219, 10, -4 }, { 26138, 10, -4 }, { -13133, 10, -4 }, { 21527, 10, -4 }, { 6392, 10, -4 }, { 4961, 10, -4 }, { 17439, 10, -4 }, { 30114, 10, -4 }, { 15038, 10, -4 }, { -37303, 10, -4 }, { 3195, 10, -4 }, { 18745, 10, -4 }, { 33705, 10, -4 }, { -18886, 10, -4 }, { 28394, 10, -4 }, { 38333, 10, -4 }, { 43463, 10, -4 }, { -1699, 10, -3 }, { 42603, 10, -4 }, { -12575, 10, -4 }, { -11296, 10, -4 }, { -41199, 10, -4 }, { -34276, 10, -4 } }, z { { -3078, 10, -4 }, { -5364, 10, -4 }, { 16189, 10, -4 }, { 23669, 10, -4 }, { -3629, 10, -4 }, { 3584, 10, -4 }, { 3774, 10, -4 }, { 9383, 10, -4 }, { -1831, 10, -4 }, { -147, 10, -3 }, { 429, 10, -4 }, { 4331, 10, -4 }, { -7817, 10, -4 }, { 4878, 10, -4 }, { -5036, 10, -4 }, { -514, 10, -3 }, { 12387, 10, -4 }, { -17339, 10, -4 }, { 3827, 10, -4 }, { -13977, 10, -4 }, { -3479, 10, -4 }, { 15, 10, -2 }, { -9051, 10, -4 }, { -6742, 10, -4 }, { -1327, 10, -3 }, { 14431, 10, -4 }, { -292, 10, -3 }, { 12123, 10, -4 }, { 16714, 10, -4 }, { 14823, 10, -4 }, { -8093, 10, -4 }, { -6806, 10, -4 }, { -8598, 10, -4 }, { 6695, 10, -4 }, { -12681, 10, -4 }, { -1499, 10, -3 }, { 219, 10, -3 }, { 11722, 10, -4 }, { 1801, 10, -4 }, { 219, 10, -4 }, { -11378, 10, -4 }, { 16455, 10, -4 }, { -23956, 10, -4 }, { -22971, 10, -4 }, { -535, 10, -4 }, { -862, 10, -3 }, { -23125, 10, -4 }, { -7695, 10, -4 }, { 2818, 10, -4 }, { -1671, 10, -4 }, { 28443, 10, -4 }, { 6187, 10, -4 }, { -15341, 10, -4 }, { -11239, 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 "00B6678C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 23917, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40655, 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 { "10670039 82 18341909501894225206", "10864689 126 17472140574674402940", "10939801 23 18192991750255833608", "12596602 18 17531241798753531539", "12978246 48 18410012147726545260", "13561361 72 18336824170178763596", "14251764 38 18338804407425802051", "15001296 14 18262800812264126556", "15419008 145 18336250268544262162", "15961568 22 18412263943451193167", "16067690 210 18113334193779283945", "21315764 268 18122064200435671863", "245318 6 17824842258287684086", "24941158 1 14635452540428039164", "325973 47 18193564590795867933", "338550 245 18409169934878800076", "3493558 16 18409174315523850363", "373842 8 18335987574842195383", "437795 96 17900534571485082125" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 1523, 10, -2 }, { 573, 10, -2 }, { 135, 10, -2 }, { 76, 10, -2 }, { 227, 10, -2 }, { -36, 10, -2 }, { 159, 10, -2 }, { -409, 10, -2 }, { 128, 10, -2 }, { 154, 10, -2 }, { -169, 10, -2 }, { 67, 10, -2 }, { -22, 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 { 90822, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2841, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 33, 34, 31, 7, 25, 70, 21, 68, 10, 3, 13, 29, 61, 22, 44, 9, 38, 45, 5, 17, 62, 49, 16, 53, 47, 24, 32, 30, 67, 20, 46, 50, 36, 23, 41, 15, 55, 8, 12, 28, 27, 35, 14, 56, 57, 26, 69, 6, 58, 19, 2, 18, 4, 63, 39, 43, 54, 60, 59, 42, 52, 65, 11, 40, 51, 66, 64, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.3", "10 0.06", "11 -0.15", "12 0.66", "16 -0.15", "17 0.42", "19 -0.29", "2 -0.65", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.1", "26 0.1", "3 -0.57", "31 0.15", "34 0.15", "4 -0.68", "41 0.15", "45 0.15", "49 0.15", "5 -0.05", "50 0.5", "51 0.4", "52 0.15", "53 0.15", "54 0.15", "6 0.09", "7 0.09", "9 -0.19" } }, { 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 { 136, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "3 2 3 12 anion", "4 13 14 15 18 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }