PC-Compounds ::= { { id { id cid 5311493 }, 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, 58, 59 }, 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, 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, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 8, 10, 15, 47, 25, 59, 25, 6, 9, 10, 26, 7, 11, 27, 8, 12, 28, 9, 29, 30, 31, 32, 33, 13, 34, 35, 14, 36, 16, 37, 15, 38, 17, 39, 18, 40, 19, 41, 42, 20, 43, 44, 21, 45, 46, 22, 48, 49, 23, 50, 51, 25, 54, 55, 24, 52, 53, 56, 57, 58 }, order { 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, double, 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 } }, stereo { tetrahedral { center 5, above 6, top 10, bottom 9, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 11, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 8, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 9, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 17, bottom 14, below 39, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 7, lbottom 36, right 14, rtop 38, rbottom 15, parity opposite, type planar }, planar { left 13, ltop 11, lbottom 37, right 16, rtop 18, rbottom 40, 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, 56, 57, 58, 59 }, conformers { { x { { 4605, 10, -3 }, { -2479, 10, -4 }, { -15486, 10, -4 }, { -24284, 10, -4 }, { 36792, 10, -4 }, { 22161, 10, -4 }, { 23285, 10, -4 }, { 37992, 10, -4 }, { 40908, 10, -4 }, { 46026, 10, -4 }, { 15806, 10, -4 }, { 13542, 10, -4 }, { 14815, 10, -4 }, { 4587, 10, -4 }, { -5197, 10, -4 }, { 4911, 10, -4 }, { -19785, 10, -4 }, { -7182, 10, -4 }, { -25331, 10, -4 }, { -2043, 10, -3 }, { -39628, 10, -4 }, { -21449, 10, -4 }, { -45452, 10, -4 }, { -59592, 10, -4 }, { -20578, 10, -4 }, { 37871, 10, -4 }, { 16131, 10, -4 }, { 21987, 10, -4 }, { 40431, 10, -4 }, { 51506, 10, -4 }, { 34784, 10, -4 }, { 42835, 10, -4 }, { 56298, 10, -4 }, { 5836, 10, -4 }, { 21142, 10, -4 }, { 1381, 10, -3 }, { 23204, 10, -4 }, { 4278, 10, -4 }, { -402, 10, -3 }, { 5635, 10, -4 }, { -2603, 10, -3 }, { -20761, 10, -4 }, { -6636, 10, -4 }, { -7374, 10, -4 }, { -25106, 10, -4 }, { -18836, 10, -4 }, { 662, 10, -3 }, { -21742, 10, -4 }, { -28671, 10, -4 }, { -46068, 10, -4 }, { -39783, 10, -4 }, { -45586, 10, -4 }, { -39111, 10, -4 }, { -31068, 10, -4 }, { -13563, 10, -4 }, { -6359, 10, -3 }, { -59745, 10, -4 }, { -66252, 10, -4 }, { -15058, 10, -4 } }, y { { 512, 10, -3 }, { 48389, 10, -4 }, { -22776, 10, -4 }, { -99, 10, -2 }, { -7147, 10, -4 }, { -4421, 10, -4 }, { 9294, 10, -4 }, { 13023, 10, -4 }, { 6652, 10, -4 }, { -8243, 10, -4 }, { -15272, 10, -4 }, { 19347, 10, -4 }, { -29006, 10, -4 }, { 25711, 10, -4 }, { 35838, 10, -4 }, { -33775, 10, -4 }, { 32214, 10, -4 }, { -25779, 10, -4 }, { 21199, 10, -4 }, { -31978, 10, -4 }, { 17004, 10, -4 }, { -33797, 10, -4 }, { 6514, 10, -4 }, { 2628, 10, -4 }, { -20838, 10, -4 }, { -15261, 10, -4 }, { -3369, 10, -4 }, { 7985, 10, -4 }, { 23631, 10, -4 }, { 7098, 10, -4 }, { 1051, 10, -3 }, { -15405, 10, -4 }, { -1064, 10, -3 }, { -11878, 10, -4 }, { -16294, 10, -4 }, { 21557, 10, -4 }, { -35639, 10, -4 }, { 2362, 10, -3 }, { 37351, 10, -4 }, { -43936, 10, -4 }, { 41179, 10, -4 }, { 29248, 10, -4 }, { -15375, 10, -4 }, { -2527, 10, -3 }, { 24704, 10, -4 }, { 12382, 10, -4 }, { 50933, 10, -4 }, { -41763, 10, -4 }, { -25647, 10, -4 }, { 25887, 10, -4 }, { 13157, 10, -4 }, { 10451, 10, -4 }, { -2414, 10, -4 }, { -38424, 10, -4 }, { -40564, 10, -4 }, { -485, 10, -3 }, { -1647, 10, -4 }, { 11314, 10, -4 }, { -14413, 10, -4 } }, z { { -8962, 10, -4 }, { -6306, 10, -4 }, { -26551, 10, -4 }, { -1007, 10, -3 }, { 8709, 10, -4 }, { 4429, 10, -4 }, { -2779, 10, -4 }, { 147, 10, -4 }, { 13653, 10, -4 }, { -3423, 10, -4 }, { -4145, 10, -4 }, { 2397, 10, -4 }, { 191, 10, -3 }, { -5293, 10, -4 }, { -38, 10, -4 }, { 9604, 10, -4 }, { -3136, 10, -4 }, { 13492, 10, -4 }, { 5946, 10, -4 }, { 8836, 10, -4 }, { 2371, 10, -4 }, { -6339, 10, -4 }, { 11851, 10, -4 }, { 7803, 10, -4 }, { -14105, 10, -4 }, { 15933, 10, -4 }, { 13571, 10, -4 }, { -13607, 10, -4 }, { -791, 10, -4 }, { 16385, 10, -4 }, { 21855, 10, -4 }, { -1102, 10, -3 }, { -472, 10, -4 }, { -7184, 10, -4 }, { -13674, 10, -4 }, { 13043, 10, -4 }, { -112, 10, -4 }, { -15961, 10, -4 }, { 10756, 10, -4 }, { 1339, 10, -3 }, { -2038, 10, -4 }, { -13664, 10, -4 }, { 10164, 10, -4 }, { 24456, 10, -4 }, { 1634, 10, -3 }, { 5467, 10, -4 }, { -3993, 10, -4 }, { 13623, 10, -4 }, { 12338, 10, -4 }, { 2485, 10, -4 }, { -7899, 10, -4 }, { 22081, 10, -4 }, { 11917, 10, -4 }, { -882, 10, -3 }, { -9811, 10, -4 }, { 14724, 10, -4 }, { -2274, 10, -4 }, { 7963, 10, -4 }, { -31661, 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 "00510C0500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 4054, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50805, 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 { "10006869 2 18265326210596094171", "10616163 171 18048318834078509545", "10816530 23 16844998117372251456", "1100329 8 18337957912743621321", "11014199 57 18052254287057938111", "12553582 1 18410004446739836101", "13122387 1 18121497947467257465", "13140716 1 18339919441113215928", "13402501 40 18334303054504216649", "13642711 20 14583337423906325965", "14866123 147 18120920717249549186", "19591789 44 18050007688649874386", "20261772 1 18413672391754862360", "21796203 349 17901427568163513009", "22113638 7 18409732897917687265", "338550 245 18190744116311856126", "463206 1 18410014381589847177", "6433294 58 17327742799404875233", "6438718 38 18202561812709549382" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49101, 10, -2 }, { 9, 10, 0 }, { 571, 10, -2 }, { 138, 10, -2 }, { 25, 10, -1 }, { 133, 10, -2 }, { 47, 10, -2 }, { 181, 10, -2 }, { -206, 10, -2 }, { 312, 10, -2 }, { 58, 10, -2 }, { 54, 10, -2 }, { -98, 10, -2 }, { -74, 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 { 980509, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2925, 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 { 3, 67, 96, 4, 104, 110, 21, 62, 91, 29, 47, 22, 100, 122, 55, 24, 105, 45, 57, 1, 31, 79, 119, 18, 85, 9, 83, 109, 11, 82, 35, 112, 38, 25, 92, 46, 60, 93, 58, 116, 64, 80, 48, 114, 95, 66, 106, 68, 53, 23, 75, 113, 72, 61, 88, 71, 54, 81, 32, 41, 44, 120, 30, 33, 10, 70, 101, 65, 59, 37, 102, 40, 86, 28, 56, 36, 14, 49, 39, 52, 115, 73, 43, 89, 76, 117, 87, 34, 6, 51, 78, 42, 108, 118, 121, 26, 77, 27, 17, 13, 90, 94, 103, 111, 84, 7, 16, 69, 5, 50, 97, 74, 107, 20, 63, 12, 15, 19, 2, 99, 98, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.56", "10 0.28", "11 0.14", "12 -0.29", "13 -0.29", "14 -0.29", "15 0.42", "16 -0.29", "18 0.14", "2 -0.68", "22 0.06", "25 0.66", "3 -0.65", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "40 0.15", "47 0.4", "59 0.5", "7 0.14", "8 0.28" } }, { 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 { 13, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 25 anion", "4 16 18 20 22 hydrophobe", "4 17 19 21 23 hydrophobe", "7 1 5 6 7 8 9 10 rings" } } }, count { heavy-atom 25, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }