PC-Compounds ::= { { id { id cid 11609450 }, 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 32, rbottom 11, parity opposite, type planar }, planar { left 9, ltop 7, lbottom 31, right 12, rtop 35, rbottom 15, parity opposite, type planar }, planar { left 17, ltop 15, lbottom 44, right 19, rtop 48, rbottom 20, parity opposite, 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 { { -34663, 10, -4 }, { 15452, 10, -4 }, { 23245, 10, -4 }, { -24405, 10, -4 }, { -38716, 10, -4 }, { -14652, 10, -4 }, { -43364, 10, -4 }, { -1617, 10, -4 }, { -38869, 10, -4 }, { 5512, 10, -4 }, { 18527, 10, -4 }, { -30874, 10, -4 }, { 29985, 10, -4 }, { 32641, 10, -4 }, { -263, 10, -2 }, { 44321, 10, -4 }, { -11412, 10, -4 }, { 47277, 10, -4 }, { -5416, 10, -4 }, { 9478, 10, -4 }, { 14532, 10, -4 }, { 11831, 10, -4 }, { 17486, 10, -4 }, { -2025, 10, -3 }, { -44411, 10, -4 }, { -18923, 10, -4 }, { -12059, 10, -4 }, { -54338, 10, -4 }, { -40568, 10, -4 }, { 2236, 10, -4 }, { -42365, 10, -4 }, { 1756, 10, -4 }, { 21354, 10, -4 }, { 17159, 10, -4 }, { -27427, 10, -4 }, { 27721, 10, -4 }, { 39064, 10, -4 }, { 34836, 10, -4 }, { 23736, 10, -4 }, { -29142, 10, -4 }, { -31444, 10, -4 }, { 533, 10, -2 }, { 42024, 10, -4 }, { -5309, 10, -4 }, { 49935, 10, -4 }, { 38589, 10, -4 }, { 5565, 10, -3 }, { -11495, 10, -4 }, { 14646, 10, -4 }, { 12242, 10, -4 }, { 25342, 10, -4 }, { 10044, 10, -4 }, { 16368, 10, -4 }, { 105, 10, -3 }, { 19149, 10, -4 } }, y { { -26228, 10, -4 }, { 1176, 10, -4 }, { 22334, 10, -4 }, { -16448, 10, -4 }, { -12479, 10, -4 }, { -15504, 10, -4 }, { -7394, 10, -4 }, { -22743, 10, -4 }, { 6576, 10, -4 }, { -28722, 10, -4 }, { -3581, 10, -3 }, { 9675, 10, -4 }, { -30303, 10, -4 }, { -15411, 10, -4 }, { 23628, 10, -4 }, { -10424, 10, -4 }, { 24981, 10, -4 }, { 4252, 10, -4 }, { 3288, 10, -3 }, { 34194, 10, -4 }, { 31044, 10, -4 }, { 16749, 10, -4 }, { 13974, 10, -4 }, { -15236, 10, -4 }, { -8747, 10, -4 }, { -18937, 10, -4 }, { -4926, 10, -4 }, { -7404, 10, -4 }, { -14304, 10, -4 }, { -22742, 10, -4 }, { 14462, 10, -4 }, { -28676, 10, -4 }, { -35278, 10, -4 }, { -46432, 10, -4 }, { 1778, 10, -4 }, { -31925, 10, -4 }, { -3605, 10, -3 }, { -13758, 10, -4 }, { -9504, 10, -4 }, { 26039, 10, -4 }, { 30913, 10, -4 }, { -16329, 10, -4 }, { -1178, 10, -3 }, { 1913, 10, -3 }, { 5884, 10, -4 }, { 10489, 10, -4 }, { 7618, 10, -4 }, { 3881, 10, -3 }, { 27724, 10, -4 }, { 44508, 10, -4 }, { 32939, 10, -4 }, { 38099, 10, -4 }, { 9683, 10, -4 }, { 14885, 10, -4 }, { -508, 10, -4 } }, z { { -106, 10, -2 }, { -28822, 10, -4 }, { -31667, 10, -4 }, { -1274, 10, -3 }, { -10556, 10, -4 }, { -1638, 10, -4 }, { 2757, 10, -4 }, { -3991, 10, -4 }, { 5953, 10, -4 }, { 5667, 10, -4 }, { 3264, 10, -4 }, { 1627, 10, -3 }, { 11812, 10, -4 }, { 9403, 10, -4 }, { 19373, 10, -4 }, { 17918, 10, -4 }, { 18055, 10, -4 }, { 15263, 10, -4 }, { 9022, 10, -4 }, { 7672, 10, -4 }, { -6461, 10, -4 }, { -11125, 10, -4 }, { -24828, 10, -4 }, { -22648, 10, -4 }, { -18957, 10, -4 }, { 7853, 10, -4 }, { -403, 10, -4 }, { 2693, 10, -4 }, { 10806, 10, -4 }, { -14161, 10, -4 }, { -665, 10, -4 }, { 1587, 10, -3 }, { -7321, 10, -4 }, { 5618, 10, -4 }, { 22907, 10, -4 }, { 22428, 10, -4 }, { 9608, 10, -4 }, { -1216, 10, -4 }, { 11837, 10, -4 }, { 29685, 10, -4 }, { 12983, 10, -4 }, { 15754, 10, -4 }, { 2855, 10, -3 }, { 24898, 10, -4 }, { 477, 10, -3 }, { 17607, 10, -4 }, { 21456, 10, -4 }, { 2233, 10, -4 }, { 14866, 10, -4 }, { 10168, 10, -4 }, { -6731, 10, -4 }, { -13579, 10, -4 }, { -4093, 10, -4 }, { -11578, 10, -4 }, { -37751, 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 "00B1256A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 90137, 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 { "10049733 16 18048884289227219520", "10708813 3 18342171146563818784", "12100795 323 17186159764942780595", "13615921 28 17912622877171741351", "13642711 20 15030577763070612902", "15003188 3 15671847033434110666", "18336668 15 18261943120174456912", "20765182 5 18341606032089220584", "35225 105 16886977664588902178", "445580 44 17462835481073258826", "469060 322 17823120251923466066", "474144 1 18263382342388183357", "4742675 86 17480530003530270522", "58250162 1 17983885309591390877", "9925002 15 18198624337427732403" } }, { 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 }, { 794, 10, -2 }, { 533, 10, -2 }, { 26, 10, -1 }, { 5, 10, -1 }, { 93, 10, -2 }, { -204, 10, -2 }, { -353, 10, -2 }, { 352, 10, -2 }, { 116, 10, -2 }, { 39, 10, -2 }, { 155, 10, -2 }, { 185, 10, -2 }, { -36, 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 { 869544, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2787, 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, 101, 172, 171, 128, 99, 11, 90, 48, 18, 166, 65, 127, 107, 51, 36, 124, 85, 79, 39, 50, 15, 129, 94, 24, 91, 103, 59, 164, 9, 53, 3, 108, 95, 135, 121, 73, 13, 46, 114, 69, 67, 35, 138, 146, 93, 152, 14, 161, 80, 28, 111, 86, 104, 141, 22, 61, 147, 110, 130, 68, 134, 120, 102, 106, 37, 57, 32, 45, 97, 41, 58, 31, 76, 81, 165, 140, 54, 115, 155, 143, 154, 6, 173, 117, 123, 21, 112, 7, 160, 162, 118, 150, 83, 78, 157, 49, 8, 56, 126, 168, 60, 44, 71, 88, 1, 77, 158, 92, 119, 149, 109, 62, 82, 142, 148, 38, 19, 131, 139, 40, 116, 74, 63, 89, 16, 42, 29, 66, 33, 156, 132, 96, 4, 98, 125, 163, 20, 64, 75, 30, 70, 72, 105, 100, 137, 153, 52, 145, 113, 43, 55, 26, 25, 27, 169, 136, 167, 34, 12, 122, 17, 170, 87, 133, 144, 47, 151, 84, 5, 23, 159, 10 } } } } }, 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 } } }