PC-Compounds ::= { { id { id cid 5283173 }, 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, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 2, 12, 55, 24, 56, 24, 6, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 13, 33, 34, 35, 36, 12, 17, 37, 38, 20, 39, 14, 40, 18, 41, 42, 16, 19, 43, 44, 21, 45, 46, 18, 47, 48, 24, 49, 50, 22, 51, 23, 52, 23, 53, 54 }, order { single, single, single, single, single, double, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 11, bottom 20, below 39, parity any, type tetrahedral }, planar { left 9, ltop 7, lbottom 33, right 13, rtop 14, rbottom 40, parity same, type planar }, planar { left 17, ltop 11, lbottom 47, right 18, rtop 14, rbottom 48, parity same, type planar }, planar { left 20, ltop 12, lbottom 51, right 22, rtop 53, rbottom 23, parity opposite, type planar }, planar { left 21, ltop 16, lbottom 52, right 23, rtop 22, rbottom 54, 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 }, conformers { { x { { -19601, 10, -4 }, { -23348, 10, -4 }, { 50736, 10, -4 }, { 50413, 10, -4 }, { -7324, 10, -4 }, { 4593, 10, -4 }, { -9295, 10, -4 }, { 7338, 10, -4 }, { -21132, 10, -4 }, { 19406, 10, -4 }, { -35227, 10, -4 }, { -20468, 10, -4 }, { -33483, 10, -4 }, { -38013, 10, -4 }, { 32791, 10, -4 }, { 23013, 10, -4 }, { -37361, 10, -4 }, { -38608, 10, -4 }, { 37871, 10, -4 }, { -12203, 10, -4 }, { 17593, 10, -4 }, { -1221, 10, -4 }, { 6606, 10, -4 }, { 46924, 10, -4 }, { -567, 10, -3 }, { -16346, 10, -4 }, { 13574, 10, -4 }, { 2874, 10, -4 }, { -10232, 10, -4 }, { -382, 10, -4 }, { 8876, 10, -4 }, { -15, 10, -2 }, { -19502, 10, -4 }, { 18065, 10, -4 }, { 20845, 10, -4 }, { 28506, 10, -4 }, { -3934, 10, -3 }, { -41244, 10, -4 }, { -16185, 10, -4 }, { -41306, 10, -4 }, { -48169, 10, -4 }, { -3194, 10, -3 }, { 27944, 10, -4 }, { 41307, 10, -4 }, { 28281, 10, -4 }, { 15061, 10, -4 }, { -3795, 10, -3 }, { -4045, 10, -3 }, { 29361, 10, -4 }, { 43436, 10, -4 }, { -15497, 10, -4 }, { 23052, 10, -4 }, { 1853, 10, -4 }, { 3409, 10, -4 }, { -14266, 10, -4 }, { 56625, 10, -4 } }, y { { 8155, 10, -4 }, { -5826, 10, -4 }, { -16029, 10, -4 }, { -1187, 10, -4 }, { -29202, 10, -4 }, { -25235, 10, -4 }, { -19173, 10, -4 }, { -34949, 10, -4 }, { -22718, 10, -4 }, { -31221, 10, -4 }, { 13197, 10, -4 }, { 11186, 10, -4 }, { -18029, 10, -4 }, { -8806, 10, -4 }, { 16223, 10, -4 }, { 24077, 10, -4 }, { 15579, 10, -4 }, { 5797, 10, -4 }, { 3569, 10, -4 }, { 23518, 10, -4 }, { 36061, 10, -4 }, { 23779, 10, -4 }, { 3574, 10, -3 }, { -4506, 10, -4 }, { -39235, 10, -4 }, { -29732, 10, -4 }, { -24532, 10, -4 }, { -15221, 10, -4 }, { -9004, 10, -4 }, { -19031, 10, -4 }, { -45015, 10, -4 }, { -35467, 10, -4 }, { -29446, 10, -4 }, { -21359, 10, -4 }, { -38526, 10, -4 }, { -30979, 10, -4 }, { 21728, 10, -4 }, { 4684, 10, -4 }, { 282, 10, -3 }, { -21162, 10, -4 }, { -11975, 10, -4 }, { -10655, 10, -4 }, { 13457, 10, -4 }, { 22615, 10, -4 }, { 27663, 10, -4 }, { 17597, 10, -4 }, { 25906, 10, -4 }, { 8556, 10, -4 }, { -2754, 10, -4 }, { 6227, 10, -4 }, { 32613, 10, -4 }, { 45406, 10, -4 }, { 14503, 10, -4 }, { 44873, 10, -4 }, { -9265, 10, -4 }, { -21392, 10, -4 } }, z { { 27101, 10, -4 }, { 28106, 10, -4 }, { -9149, 10, -4 }, { 8132, 10, -4 }, { -4216, 10, -4 }, { 4544, 10, -4 }, { -15608, 10, -4 }, { 16035, 10, -4 }, { -24164, 10, -4 }, { 24495, 10, -4 }, { 9513, 10, -4 }, { 13158, 10, -4 }, { -21794, 10, -4 }, { -10818, 10, -4 }, { -5172, 10, -4 }, { -13931, 10, -4 }, { -5153, 10, -4 }, { -14246, 10, -4 }, { -12019, 10, -4 }, { 10829, 10, -4 }, { -6676, 10, -4 }, { 3132, 10, -4 }, { 1007, 10, -4 }, { -3106, 10, -4 }, { -8336, 10, -4 }, { 2, 10, -1 }, { -1724, 10, -4 }, { 8684, 10, -4 }, { -11655, 10, -4 }, { -22005, 10, -4 }, { 11966, 10, -4 }, { 22506, 10, -4 }, { -32535, 10, -4 }, { 29052, 10, -4 }, { 32515, 10, -4 }, { 18416, 10, -4 }, { 15083, 10, -4 }, { 12935, 10, -4 }, { 7526, 10, -4 }, { -28698, 10, -4 }, { -8083, 10, -4 }, { -1915, 10, -4 }, { 4283, 10, -4 }, { -249, 10, -3 }, { -2287, 10, -3 }, { -1777, 10, -3 }, { -849, 10, -3 }, { -24598, 10, -4 }, { -14798, 10, -4 }, { -21073, 10, -4 }, { 15821, 10, -4 }, { -7659, 10, -4 }, { -1574, 10, -4 }, { 5952, 10, -4 }, { 2864, 10, -3 }, { -3424, 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 "00509D6500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 144351, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30502, 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 { "14251757 17 17831006193471796991", "14840074 17 18198065781141647457", "15297060 5 17346037749557534091", "437795 70 18128552470444253318", "44575985 13 17531547442492294358", "463206 1 18411700967422116648" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47043, 10, -2 }, { 857, 10, -2 }, { 514, 10, -2 }, { 258, 10, -2 }, { 677, 10, -2 }, { 31, 10, -2 }, { -111, 10, -2 }, { 31, 10, -2 }, { 317, 10, -2 }, { 181, 10, -2 }, { -87, 10, -2 }, { -175, 10, -2 }, { 164, 10, -2 }, { -28, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 890953, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2882, 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 { 1, 105, 123, 147, 141, 4, 25, 120, 165, 88, 10, 13, 81, 138, 53, 89, 148, 118, 11, 152, 69, 59, 162, 131, 75, 52, 3, 108, 71, 38, 7, 66, 73, 107, 70, 167, 126, 125, 154, 34, 42, 14, 160, 63, 159, 19, 29, 94, 129, 74, 132, 136, 77, 102, 44, 142, 143, 86, 61, 134, 78, 139, 153, 151, 146, 100, 67, 91, 17, 137, 133, 30, 43, 150, 28, 16, 116, 96, 64, 114, 15, 145, 130, 122, 98, 83, 164, 68, 135, 8, 62, 45, 112, 115, 9, 57, 46, 109, 32, 26, 90, 6, 127, 117, 50, 79, 24, 149, 76, 166, 47, 84, 92, 121, 12, 58, 110, 60, 23, 161, 48, 37, 65, 31, 95, 163, 140, 113, 106, 40, 103, 144, 51, 119, 111, 5, 20, 72, 85, 128, 39, 157, 158, 101, 80, 21, 49, 2, 18, 55, 36, 56, 93, 27, 156, 54, 155, 41, 35, 33, 124, 99, 22, 82, 104, 87, 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 -0.28", "11 0.14", "12 0.42", "13 -0.29", "14 0.28", "16 0.14", "17 -0.29", "18 -0.29", "19 0.06", "2 -0.4", "20 -0.29", "21 -0.29", "22 -0.15", "23 -0.15", "24 0.66", "3 -0.65", "33 0.15", "4 -0.57", "40 0.15", "47 0.15", "48 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.5", "7 0.14", "9 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15, 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 { "6", "1 10 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 15 16 19 21 hydrophobe", "5 5 6 7 8 9 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }