PC-Compounds ::= { { id { id cid 40490664 }, 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 }, element { 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 55, 23, 5, 6, 24, 7, 25, 8, 26, 27, 9, 28, 29, 10, 30, 12, 31, 11, 32, 13, 33, 34, 15, 35, 14, 36, 37, 16, 38, 39, 17, 40, 41, 18, 42, 43, 19, 44, 45, 46, 47, 20, 48, 21, 49, 50, 22, 51, 52, 23, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 7, bottom 4, below 25, parity counterclockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 30, right 10, rtop 11, rbottom 32, parity same, type planar }, planar { left 9, ltop 7, lbottom 31, right 12, rtop 15, rbottom 35, parity same, type planar }, planar { left 17, ltop 15, lbottom 44, right 19, rtop 20, rbottom 48, 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 }, conformers { { x { { -18438, 10, -4 }, { 4387, 10, -3 }, { 38422, 10, -4 }, { -15417, 10, -4 }, { -2732, 10, -3 }, { -3065, 10, -4 }, { -26995, 10, -4 }, { -2033, 10, -4 }, { -38219, 10, -4 }, { 5054, 10, -4 }, { 12899, 10, -4 }, { -37404, 10, -4 }, { 4464, 10, -4 }, { 12507, 10, -4 }, { -25164, 10, -4 }, { 3646, 10, -4 }, { -16447, 10, -4 }, { 11481, 10, -4 }, { -3213, 10, -4 }, { 4523, 10, -4 }, { 16142, 10, -4 }, { 24543, 10, -4 }, { 36166, 10, -4 }, { -16871, 10, -4 }, { -37133, 10, -4 }, { -1201, 10, -4 }, { 5245, 10, -4 }, { -17474, 10, -4 }, { -27688, 10, -4 }, { -729, 10, -3 }, { -4749, 10, -3 }, { 5132, 10, -4 }, { 21189, 10, -4 }, { 17638, 10, -4 }, { -46007, 10, -4 }, { -3936, 10, -4 }, { 102, 10, -4 }, { 20698, 10, -4 }, { 17062, 10, -4 }, { -19901, 10, -4 }, { -28558, 10, -4 }, { -665, 10, -4 }, { -4702, 10, -4 }, { -21161, 10, -4 }, { 15648, 10, -4 }, { 19727, 10, -4 }, { 4956, 10, -4 }, { 2275, 10, -4 }, { -1602, 10, -4 }, { 8698, 10, -4 }, { 12126, 10, -4 }, { 22658, 10, -4 }, { 18286, 10, -4 }, { 28543, 10, -4 }, { 51376, 10, -4 } }, y { { 18269, 10, -4 }, { 10751, 10, -4 }, { 2631, 10, -4 }, { 28004, 10, -4 }, { 18932, 10, -4 }, { 25058, 10, -4 }, { 6882, 10, -4 }, { 32019, 10, -4 }, { -2826, 10, -4 }, { 27354, 10, -4 }, { 14558, 10, -4 }, { -13345, 10, -4 }, { 2288, 10, -4 }, { -1075, 10, -3 }, { -16735, 10, -4 }, { -22749, 10, -4 }, { -26626, 10, -4 }, { -35771, 10, -4 }, { -2767, 10, -3 }, { -19073, 10, -4 }, { -1161, 10, -3 }, { -3132, 10, -4 }, { 3541, 10, -4 }, { 3843, 10, -3 }, { 23284, 10, -4 }, { 14339, 10, -4 }, { 28889, 10, -4 }, { 1559, 10, -4 }, { 1028, 10, -3 }, { 41463, 10, -4 }, { -1121, 10, -4 }, { 33027, 10, -4 }, { 15492, 10, -4 }, { 13143, 10, -4 }, { -19923, 10, -4 }, { 1332, 10, -4 }, { 3717, 10, -4 }, { -10058, 10, -4 }, { -12178, 10, -4 }, { -7603, 10, -4 }, { -21269, 10, -4 }, { -21505, 10, -4 }, { -23321, 10, -4 }, { -33655, 10, -4 }, { -37459, 10, -4 }, { -35662, 10, -4 }, { -44215, 10, -4 }, { -35312, 10, -4 }, { -11889, 10, -4 }, { -25749, 10, -4 }, { -5135, 10, -4 }, { -18872, 10, -4 }, { 4672, 10, -4 }, { -9483, 10, -4 }, { 15066, 10, -4 } }, z { { -17596, 10, -4 }, { -24853, 10, -4 }, { -4337, 10, -4 }, { -7519, 10, -4 }, { -6365, 10, -4 }, { 11, 10, -3 }, { 2548, 10, -4 }, { 13461, 10, -4 }, { 23, 10, -3 }, { 23847, 10, -4 }, { 23522, 10, -4 }, { -8054, 10, -4 }, { 27125, 10, -4 }, { 27018, 10, -4 }, { -16049, 10, -4 }, { 30383, 10, -4 }, { -8879, 10, -4 }, { 29886, 10, -4 }, { -10808, 10, -4 }, { -20381, 10, -4 }, { -13709, 10, -4 }, { -23247, 10, -4 }, { -16334, 10, -4 }, { -9969, 10, -4 }, { -7692, 10, -4 }, { 918, 10, -4 }, { -5975, 10, -4 }, { 1852, 10, -4 }, { 12958, 10, -4 }, { 14636, 10, -4 }, { 5636, 10, -4 }, { 33115, 10, -4 }, { 30651, 10, -4 }, { 13738, 10, -4 }, { -9007, 10, -4 }, { 2019, 10, -3 }, { 37097, 10, -4 }, { 34277, 10, -4 }, { 17159, 10, -4 }, { -18833, 10, -4 }, { -25448, 10, -4 }, { 40384, 10, -4 }, { 23302, 10, -4 }, { -2044, 10, -4 }, { 19904, 10, -4 }, { 37084, 10, -4 }, { 32315, 10, -4 }, { -5366, 10, -4 }, { -25866, 10, -4 }, { -28033, 10, -4 }, { -5815, 10, -4 }, { -8665, 10, -4 }, { -27714, 10, -4 }, { -31227, 10, -4 }, { -2024, 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 "0269D6A800000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 160693, 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 { 3558, 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 { "12467345 10 18118390762283873386", "13615921 28 14791692777135741386", "14251757 17 17775286097066947298", "20397935 3 16405892433608500978", "21795232 40 15623665098950307592", "23419403 2 16845287315000821262", "35225 105 16085077274332298286", "3524813 1 17703228532656252686", "469060 322 17630355019992686864" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 552, 10, -2 }, { 446, 10, -2 }, { 387, 10, -2 }, { 4, 10, -2 }, { 78, 10, -2 }, { -26, 10, -1 }, { -37, 10, -2 }, { 405, 10, -2 }, { 101, 10, -2 }, { -153, 10, -2 }, { -437, 10, -2 }, { -162, 10, -2 }, { -51, 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 { 870928, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2781, 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 { 4, 83, 109, 27, 105, 3, 10, 23, 113, 118, 127, 123, 39, 96, 36, 1, 116, 58, 61, 129, 90, 22, 89, 69, 56, 5, 40, 13, 44, 38, 64, 60, 103, 80, 107, 17, 95, 121, 112, 41, 131, 37, 33, 46, 81, 18, 72, 76, 86, 87, 104, 9, 16, 120, 2, 125, 53, 34, 117, 99, 45, 100, 68, 110, 75, 21, 20, 85, 59, 84, 54, 130, 25, 77, 78, 28, 98, 63, 108, 111, 71, 74, 94, 82, 26, 49, 42, 31, 11, 67, 91, 79, 122, 30, 126, 114, 128, 47, 43, 24, 51, 52, 50, 19, 119, 35, 7, 101, 93, 65, 106, 14, 102, 92, 62, 6, 8, 124, 32, 55, 12, 29, 73, 48, 88, 66, 57, 115, 15, 70, 97 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.3", "10 -0.29", "11 0.14", "12 -0.29", "15 0.28", "17 -0.29", "19 -0.29", "2 -0.65", "20 0.14", "22 0.06", "23 0.66", "24 0.1", "25 0.1", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "4 -0.05", "44 0.15", "48 0.15", "5 -0.05", "55 0.5", "6 0.23", "7 0.23", "8 -0.29", "9 -0.29" } }, { 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 { 146, 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 { "7", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 19 20 21 22 hydrophobe", "5 10 11 13 14 16 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }