PC-Compounds ::= { { id { id cid 3246903 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 5, 6, 7, 32, 24, 56, 24, 6, 7, 25, 8, 26, 10, 27, 9, 28, 29, 11, 30, 12, 31, 13, 33, 15, 34, 14, 35, 36, 16, 37, 38, 18, 39, 40, 17, 41, 42, 19, 43, 44, 20, 45, 46, 47, 48, 21, 49, 22, 50, 51, 23, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, single, double, 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 5, above 1, top 6, bottom 7, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 8, bottom 5, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 5, bottom 10, below 27, parity any, type tetrahedral }, planar { left 9, ltop 8, lbottom 30, right 11, rtop 13, rbottom 33, parity any, type planar }, planar { left 10, ltop 7, lbottom 31, right 12, rtop 15, rbottom 34, parity any, type planar }, planar { left 18, ltop 15, lbottom 45, right 20, rtop 21, rbottom 49, parity any, 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 }, conformers { { x { { 13454, 10, -4 }, { 44136, 10, -4 }, { -18317, 10, -4 }, { -1885, 10, -3 }, { 20337, 10, -4 }, { 7233, 10, -4 }, { 33199, 10, -4 }, { 6709, 10, -4 }, { -6549, 10, -4 }, { 35585, 10, -4 }, { -14352, 10, -4 }, { 37513, 10, -4 }, { -27479, 10, -4 }, { -39374, 10, -4 }, { 39715, 10, -4 }, { -41102, 10, -4 }, { -52893, 10, -4 }, { 26899, 10, -4 }, { -54404, 10, -4 }, { 21485, 10, -4 }, { 8662, 10, -4 }, { -1773, 10, -4 }, { -5081, 10, -4 }, { -14752, 10, -4 }, { 20514, 10, -4 }, { -1499, 10, -4 }, { 33676, 10, -4 }, { 14265, 10, -4 }, { 907, 10, -3 }, { -9739, 10, -4 }, { 35713, 10, -4 }, { 44184, 10, -4 }, { -11123, 10, -4 }, { 37294, 10, -4 }, { -27011, 10, -4 }, { -29173, 10, -4 }, { -3812, 10, -3 }, { -48498, 10, -4 }, { 46841, 10, -4 }, { 44343, 10, -4 }, { -42658, 10, -4 }, { -32021, 10, -4 }, { -51458, 10, -4 }, { -62152, 10, -4 }, { 21558, 10, -4 }, { -4543, 10, -3 }, { -5613, 10, -3 }, { -62906, 10, -4 }, { 26855, 10, -4 }, { 10856, 10, -4 }, { 4438, 10, -4 }, { 1935, 10, -4 }, { -10896, 10, -4 }, { -9682, 10, -4 }, { 3875, 10, -4 }, { -24579, 10, -4 } }, y { { 35146, 10, -4 }, { 25633, 10, -4 }, { -10242, 10, -4 }, { -32811, 10, -4 }, { 23689, 10, -4 }, { 22393, 10, -4 }, { 20624, 10, -4 }, { 17977, 10, -4 }, { 20189, 10, -4 }, { 5955, 10, -4 }, { 10317, 10, -4 }, { 419, 10, -4 }, { 12604, 10, -4 }, { 6776, 10, -4 }, { -14269, 10, -4 }, { 12927, 10, -4 }, { 662, 10, -3 }, { -21311, 10, -4 }, { 12389, 10, -4 }, { -31879, 10, -4 }, { -38949, 10, -4 }, { -37861, 10, -4 }, { -23422, 10, -4 }, { -22916, 10, -4 }, { 2209, 10, -3 }, { 19823, 10, -4 }, { 26008, 10, -4 }, { 23054, 10, -4 }, { 7278, 10, -4 }, { 30521, 10, -4 }, { -401, 10, -4 }, { 21038, 10, -4 }, { 2, 10, -4 }, { 6693, 10, -4 }, { 7929, 10, -4 }, { 2331, 10, -3 }, { -4089, 10, -4 }, { 8412, 10, -4 }, { -15613, 10, -4 }, { -18763, 10, -4 }, { 23743, 10, -4 }, { 11457, 10, -4 }, { -4223, 10, -4 }, { 8296, 10, -4 }, { -17376, 10, -4 }, { 10546, 10, -4 }, { 23192, 10, -4 }, { 7764, 10, -4 }, { -35935, 10, -4 }, { -49521, 10, -4 }, { -34902, 10, -4 }, { -43176, 10, -4 }, { -43089, 10, -4 }, { -1842, 10, -3 }, { -1792, 10, -3 }, { -10015, 10, -4 } }, z { { 8578, 10, -4 }, { 14324, 10, -4 }, { 19403, 10, -4 }, { 22073, 10, -4 }, { 13754, 10, -4 }, { 6548, 10, -4 }, { 6623, 10, -4 }, { -7578, 10, -4 }, { -14444, 10, -4 }, { 443, 10, -3 }, { -19083, 10, -4 }, { -7638, 10, -4 }, { -26001, 10, -4 }, { -18305, 10, -4 }, { -9768, 10, -4 }, { -4383, 10, -4 }, { 303, 10, -3 }, { -1314, 10, -3 }, { 17016, 10, -4 }, { -6885, 10, -4 }, { -10232, 10, -4 }, { 932, 10, -4 }, { 4601, 10, -4 }, { 16146, 10, -4 }, { 24447, 10, -4 }, { 12395, 10, -4 }, { -2909, 10, -4 }, { -13686, 10, -4 }, { -7908, 10, -4 }, { -15591, 10, -4 }, { 13257, 10, -4 }, { 22899, 10, -4 }, { -18049, 10, -4 }, { -16516, 10, -4 }, { -35909, 10, -4 }, { -2769, 10, -3 }, { -17371, 10, -4 }, { -24169, 10, -4 }, { -17988, 10, -4 }, { -895, 10, -4 }, { -5308, 10, -4 }, { 1577, 10, -4 }, { 3775, 10, -4 }, { -2593, 10, -4 }, { -21784, 10, -4 }, { 2301, 10, -3 }, { 16638, 10, -4 }, { 22126, 10, -4 }, { 1677, 10, -4 }, { -12117, 10, -4 }, { -19512, 10, -4 }, { 9796, 10, -4 }, { -2205, 10, -4 }, { -3967, 10, -4 }, { 7651, 10, -4 }, { 26951, 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 "00318B3700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 123963, 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 { 4573, 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 { "10816530 23 18052250996965790505", "12100795 323 18120653801435849060", "12128747 34 17975137535817062997", "12467345 10 17417531302899409777", "12539773 59 10461827274697197674", "12788726 201 16465282503170864693", "13165053 68 18272656771368330659", "13402501 40 18261965054419664550", "14251757 17 17896612673864465807", "144659 39 17604705702781599164", "20764821 26 18410847798212662662", "238918 7 18333728035608284259", "574716 61 17846492600485745975", "86090 222 18187655669896392811" } }, { 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 }, { 911, 10, -2 }, { 531, 10, -2 }, { 227, 10, -2 }, { 817, 10, -2 }, { 369, 10, -2 }, { -17, 10, -2 }, { -386, 10, -2 }, { 66, 10, -2 }, { -399, 10, -2 }, { 158, 10, -2 }, { 198, 10, -2 }, { -5, 10, -2 }, { 316, 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 { 902564, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2859, 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 { 2, 67, 142, 27, 128, 112, 16, 24, 154, 116, 146, 79, 160, 74, 118, 140, 41, 58, 42, 17, 135, 51, 106, 62, 34, 148, 3, 99, 143, 164, 130, 132, 121, 136, 30, 141, 162, 64, 32, 23, 149, 35, 66, 87, 45, 76, 104, 150, 57, 155, 7, 26, 75, 88, 127, 13, 158, 20, 4, 43, 1, 110, 63, 144, 93, 11, 55, 84, 31, 159, 126, 145, 138, 46, 107, 70, 5, 119, 69, 124, 56, 85, 137, 12, 47, 68, 103, 50, 22, 156, 98, 61, 131, 83, 117, 114, 96, 77, 39, 157, 44, 33, 89, 40, 163, 71, 38, 92, 147, 94, 122, 82, 95, 86, 152, 54, 80, 153, 90, 120, 52, 21, 115, 14, 161, 111, 113, 102, 125, 37, 19, 49, 18, 129, 73, 36, 139, 72, 81, 53, 8, 25, 15, 78, 59, 29, 6, 48, 105, 151, 101, 28, 65, 60, 133, 100, 9, 91, 108, 134, 10, 123, 109, 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 { "29", "1 -0.3", "10 -0.29", "11 -0.29", "12 -0.29", "13 0.14", "15 0.28", "18 -0.29", "2 -0.68", "20 -0.29", "21 0.14", "23 0.06", "24 0.66", "25 0.1", "26 0.1", "3 -0.65", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "4 -0.57", "45 0.15", "49 0.15", "5 -0.05", "56 0.5", "6 -0.05", "7 0.51", "8 0.23", "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 { "9", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 20 21 22 23 hydrophobe", "5 11 13 14 16 17 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers 1 } } }