PC-Compounds ::= { { id { id cid 11954063 }, 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, 57 }, element { o, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 6, 7, 10, 40, 12, 45, 23, 57, 23, 7, 8, 24, 9, 25, 10, 26, 27, 11, 28, 29, 12, 30, 14, 31, 32, 13, 33, 15, 34, 35, 17, 36, 37, 16, 38, 39, 18, 41, 42, 20, 43, 44, 19, 46, 47, 21, 48, 49, 50, 51, 52, 22, 53, 54, 23, 55, 56 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 24, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 6, bottom 9, below 25, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 8, bottom 12, below 30, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 13, below 33, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 32698, 10, -4 }, { 33563, 10, -4 }, { 4955, 10, -3 }, { -58787, 10, -4 }, { -58475, 10, -4 }, { 30966, 10, -4 }, { 19597, 10, -4 }, { 38284, 10, -4 }, { 9297, 10, -4 }, { 31087, 10, -4 }, { -1718, 10, -4 }, { 35424, 10, -4 }, { 28385, 10, -4 }, { -12534, 10, -4 }, { 13088, 10, -4 }, { 8261, 10, -4 }, { -23246, 10, -4 }, { -6992, 10, -4 }, { -14735, 10, -4 }, { -33843, 10, -4 }, { -29945, 10, -4 }, { -37443, 10, -4 }, { -52481, 10, -4 }, { 31238, 10, -4 }, { 16076, 10, -4 }, { 39316, 10, -4 }, { 48376, 10, -4 }, { 4819, 10, -4 }, { 13851, 10, -4 }, { 2029, 10, -3 }, { -6252, 10, -4 }, { 276, 10, -3 }, { 33472, 10, -4 }, { 31058, 10, -4 }, { 3242, 10, -3 }, { -7945, 10, -4 }, { -17167, 10, -4 }, { 9242, 10, -4 }, { 8945, 10, -4 }, { 30043, 10, -4 }, { 12648, 10, -4 }, { 11729, 10, -4 }, { -18632, 10, -4 }, { -28033, 10, -4 }, { 52249, 10, -4 }, { -9469, 10, -4 }, { -10498, 10, -4 }, { -12189, 10, -4 }, { -11609, 10, -4 }, { -38874, 10, -4 }, { -41411, 10, -4 }, { -29417, 10, -4 }, { -32798, 10, -4 }, { -33011, 10, -4 }, { -34814, 10, -4 }, { -34553, 10, -4 }, { -68547, 10, -4 } }, y { { -28035, 10, -4 }, { 1577, 10, -4 }, { 18977, 10, -4 }, { -351, 10, -4 }, { 2139, 10, -3 }, { -20157, 10, -4 }, { -22734, 10, -4 }, { -704, 10, -3 }, { -32923, 10, -4 }, { 3729, 10, -4 }, { -27506, 10, -4 }, { 1812, 10, -3 }, { 28851, 10, -4 }, { -3796, 10, -3 }, { 29123, 10, -4 }, { 32673, 10, -4 }, { -32524, 10, -4 }, { 33707, 10, -4 }, { 20751, 10, -4 }, { -43002, 10, -4 }, { 22504, 10, -4 }, { 9658, 10, -4 }, { 11172, 10, -4 }, { -25239, 10, -4 }, { -14744, 10, -4 }, { -3583, 10, -4 }, { -8733, 10, -4 }, { -36329, 10, -4 }, { -4175, 10, -3 }, { 2778, 10, -4 }, { -18616, 10, -4 }, { -24222, 10, -4 }, { 19979, 10, -4 }, { 27513, 10, -4 }, { 38699, 10, -4 }, { -46893, 10, -4 }, { -41036, 10, -4 }, { 36644, 10, -4 }, { 19546, 10, -4 }, { -7184, 10, -4 }, { 42261, 10, -4 }, { 25164, 10, -4 }, { -29283, 10, -4 }, { -23729, 10, -4 }, { 27999, 10, -4 }, { 37235, 10, -4 }, { 41465, 10, -4 }, { 16922, 10, -4 }, { 13122, 10, -4 }, { -46245, 10, -4 }, { -38897, 10, -4 }, { -51794, 10, -4 }, { 25764, 10, -4 }, { 30507, 10, -4 }, { 6601, 10, -4 }, { 1679, 10, -4 }, { 588, 10, -4 } }, z { { -15363, 10, -4 }, { 18533, 10, -4 }, { 294, 10, -3 }, { 1628, 10, -4 }, { -4896, 10, -4 }, { -3516, 10, -4 }, { -12972, 10, -4 }, { -3621, 10, -4 }, { -9908, 10, -4 }, { 4646, 10, -4 }, { -692, 10, -4 }, { 1263, 10, -4 }, { 9749, 10, -4 }, { 2057, 10, -4 }, { 8425, 10, -4 }, { -5654, 10, -4 }, { 11507, 10, -4 }, { -6749, 10, -4 }, { -4093, 10, -4 }, { 14528, 10, -4 }, { -4766, 10, -4 }, { -1191, 10, -4 }, { -1855, 10, -4 }, { 6024, 10, -4 }, { -19354, 10, -4 }, { -13981, 10, -4 }, { 315, 10, -4 }, { -19321, 10, -4 }, { -524, 10, -3 }, { 3051, 10, -4 }, { -5257, 10, -4 }, { 8771, 10, -4 }, { -9355, 10, -4 }, { 20308, 10, -4 }, { 7049, 10, -4 }, { 6466, 10, -4 }, { -7395, 10, -4 }, { 15432, 10, -4 }, { 11695, 10, -4 }, { 20843, 10, -4 }, { -8672, 10, -4 }, { -12838, 10, -4 }, { 20908, 10, -4 }, { 7044, 10, -4 }, { 519, 10, -4 }, { -16839, 10, -4 }, { 174, 10, -4 }, { 585, 10, -3 }, { -11326, 10, -4 }, { 5362, 10, -4 }, { 21286, 10, -4 }, { 19319, 10, -4 }, { -14845, 10, -4 }, { 2085, 10, -4 }, { 8999, 10, -4 }, { -8124, 10, -4 }, { 132, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00B6678F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 170875, 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 { 50812, 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 { "10049733 57 18263096560387944347", "10316853 100 18408328770271833855", "10864689 126 18120941603643308847", "114674 6 18267859480410930245", "12100795 323 18268711782421736131", "13402501 40 18410856521006228444", "13533116 47 18059287674347914601", "13561361 72 18335701693413882955", "1361 2 18410570682960124961", "14251764 38 18339918329017535383", "14647877 51 18412549803484095775", "14725015 67 18048587132115973154", "15110567 62 18266742372608169205", "17093844 170 18412260623462468256", "19930381 70 18194962937811002845", "21197605 99 18270115850602796079", "325973 47 18123187068153248973", "373842 8 18048880985990894447", "437795 96 18265058123080269003", "5309563 4 18054786187311314373", "532947 4 18410852123830402357", "653340 110 17550092010704731760" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44398, 10, -2 }, { 106, 10, -1 }, { 694, 10, -2 }, { 124, 10, -2 }, { 105, 10, -1 }, { 397, 10, -2 }, { 19, 10, -2 }, { -399, 10, -2 }, { 85, 10, -2 }, { 26, 10, -1 }, { 16, 10, -2 }, { -55, 10, -2 }, { 73, 10, -2 }, { 363, 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 { 83983, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2743, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 78, 38, 90, 29, 9, 93, 6, 32, 81, 3, 92, 69, 101, 33, 35, 70, 54, 99, 13, 8, 46, 10, 76, 66, 18, 98, 31, 51, 21, 87, 67, 103, 24, 56, 5, 30, 50, 60, 105, 104, 79, 15, 2, 74, 100, 94, 75, 59, 95, 89, 57, 48, 7, 34, 28, 26, 58, 63, 44, 45, 43, 27, 36, 20, 23, 72, 40, 91, 52, 102, 65, 64, 88, 49, 53, 80, 42, 39, 86, 97, 96, 62, 84, 25, 11, 82, 77, 4, 55, 73, 12, 37, 22, 61, 83, 17, 14, 19, 68, 71, 85, 16, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.3", "10 0.28", "12 0.28", "2 -0.68", "22 0.06", "23 0.66", "24 0.1", "25 0.1", "3 -0.68", "4 -0.65", "40 0.4", "45 0.4", "5 -0.57", "57 0.5", "6 -0.05", "7 -0.05", "8 0.09", "9 0.09" } }, { 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 { 156, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 20 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 23 anion", "4 9 11 14 17 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }