PC-Compounds ::= { { id { id cid 23654841 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 8, 23, 51, 23, 5, 6, 7, 24, 11, 25, 26, 8, 13, 10, 27, 10, 12, 14, 28, 29, 30, 17, 33, 15, 31, 32, 18, 34, 19, 35, 36, 22, 37, 38, 17, 20, 39, 40, 41, 19, 42, 43, 21, 44, 45, 23, 46, 47, 48, 49, 50 }, order { double, single, single, double, single, single, single, single, single, single, single, single, double, double, 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, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 6, below 24, parity counterclockwise, type tetrahedral }, planar { left 6, ltop 4, lbottom 8, right 13, rtop 34, rbottom 18, parity opposite, type planar }, planar { left 11, ltop 5, lbottom 33, right 17, rtop 41, rbottom 16, parity opposite, type planar }, planar { left 18, ltop 13, lbottom 42, right 19, rtop 43, rbottom 14, 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 }, conformers { { x { { -10018, 10, -4 }, { -2726, 10, -4 }, { -11796, 10, -4 }, { -295, 10, -2 }, { -29262, 10, -4 }, { -16293, 10, -4 }, { -38627, 10, -4 }, { -18392, 10, -4 }, { 43341, 10, -4 }, { -32601, 10, -4 }, { -25168, 10, -4 }, { 39935, 10, -4 }, { -443, 10, -3 }, { 31928, 10, -4 }, { 51563, 10, -4 }, { -11605, 10, -4 }, { -15057, 10, -4 }, { 7551, 10, -4 }, { 19428, 10, -4 }, { 2595, 10, -4 }, { 5164, 10, -4 }, { 48106, 10, -4 }, { -4137, 10, -4 }, { -32859, 10, -4 }, { -22769, 10, -4 }, { -39312, 10, -4 }, { -49176, 10, -4 }, { 46061, 10, -4 }, { 52172, 10, -4 }, { -37068, 10, -4 }, { 31073, 10, -4 }, { 37506, 10, -4 }, { -31297, 10, -4 }, { -3641, 10, -4 }, { 29906, 10, -4 }, { 35259, 10, -4 }, { 6043, 10, -3 }, { 5415, 10, -3 }, { -18869, 10, -4 }, { -12473, 10, -4 }, { -8846, 10, -4 }, { 7612, 10, -4 }, { 20334, 10, -4 }, { 9895, 10, -4 }, { 4382, 10, -4 }, { 15446, 10, -4 }, { 4217, 10, -4 }, { 56564, 10, -4 }, { 39484, 10, -4 }, { 45729, 10, -4 }, { -8618, 10, -4 } }, y { { -15798, 10, -4 }, { 36349, 10, -4 }, { 15561, 10, -4 }, { -15521, 10, -4 }, { -4439, 10, -4 }, { -17534, 10, -4 }, { -12066, 10, -4 }, { -15147, 10, -4 }, { -18267, 10, -4 }, { -11807, 10, -4 }, { 9233, 10, -4 }, { -3396, 10, -4 }, { -20846, 10, -4 }, { -27558, 10, -4 }, { 539, 10, -3 }, { 30301, 10, -4 }, { 16731, 10, -4 }, { -22445, 10, -4 }, { -25767, 10, -4 }, { 31216, 10, -4 }, { 21734, 10, -4 }, { 20164, 10, -4 }, { 23911, 10, -4 }, { -24925, 10, -4 }, { -7513, 10, -4 }, { -3488, 10, -4 }, { -10058, 10, -4 }, { -20436, 10, -4 }, { -20545, 10, -4 }, { -9625, 10, -4 }, { -972, 10, -4 }, { -1129, 10, -4 }, { 13464, 10, -4 }, { -22463, 10, -4 }, { -26068, 10, -4 }, { -37948, 10, -4 }, { 3354, 10, -4 }, { 2984, 10, -4 }, { 33466, 10, -4 }, { 37513, 10, -4 }, { 12881, 10, -4 }, { -21019, 10, -4 }, { -27456, 10, -4 }, { 2906, 10, -3 }, { 41559, 10, -4 }, { 22917, 10, -4 }, { 11298, 10, -4 }, { 26261, 10, -4 }, { 2259, 10, -3 }, { 2298, 10, -3 }, { 37727, 10, -4 } }, z { { -20856, 10, -4 }, { -2026, 10, -3 }, { -19588, 10, -4 }, { 9261, 10, -4 }, { 19738, 10, -4 }, { 2457, 10, -4 }, { -2165, 10, -4 }, { -12055, 10, -4 }, { 1175, 10, -4 }, { -14103, 10, -4 }, { 1503, 10, -3 }, { -198, 10, -4 }, { 7678, 10, -4 }, { -3094, 10, -4 }, { 4438, 10, -4 }, { 14265, 10, -4 }, { 19674, 10, -4 }, { -228, 10, -4 }, { 5051, 10, -4 }, { 8511, 10, -4 }, { -3241, 10, -4 }, { 3488, 10, -4 }, { -14977, 10, -4 }, { 13794, 10, -4 }, { 28045, 10, -4 }, { 24074, 10, -4 }, { -831, 10, -4 }, { 11585, 10, -4 }, { -4921, 10, -4 }, { -23652, 10, -4 }, { 5781, 10, -4 }, { -10649, 10, -4 }, { 7088, 10, -4 }, { 18396, 10, -4 }, { -13772, 10, -4 }, { -1985, 10, -4 }, { -1677, 10, -4 }, { 14815, 10, -4 }, { 6682, 10, -4 }, { 22487, 10, -4 }, { 27719, 10, -4 }, { -10908, 10, -4 }, { 15758, 10, -4 }, { 16414, 10, -4 }, { 533, 10, -3 }, { -6856, 10, -4 }, { -45, 10, -4 }, { 6815, 10, -4 }, { 9782, 10, -4 }, { -682, 10, -3 }, { -27981, 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 "0168F1B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 193741, 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 { 40655, 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 { "10670039 82 18337125510054451918", "10871710 139 18272656744137375146", "11045515 52 18409158901403540535", "14142880 1 18197216941048159395", "17980427 23 18058744511693149131", "18785283 64 17754472466275337411", "19930381 70 17693658533819632938", "21623110 236 18412546496322140456", "21795232 40 17689134030992880756", "23352939 185 18341033173852300431", "25265897 201 17057277580747373078", "469060 322 18260271858474308336" } }, { 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 }, { 784, 10, -2 }, { 459, 10, -2 }, { 193, 10, -2 }, { 1089, 10, -2 }, { 269, 10, -2 }, { -51, 10, -2 }, { -239, 10, -2 }, { 134, 10, -2 }, { 112, 10, -2 }, { -45, 10, -2 }, { -189, 10, -2 }, { 109, 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 { 904363, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2698, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 40, 59, 102, 105, 158, 233, 258, 50, 41, 66, 21, 144, 129, 171, 135, 20, 259, 4, 18, 24, 152, 130, 262, 253, 218, 15, 247, 48, 246, 77, 107, 26, 82, 173, 124, 207, 178, 98, 33, 168, 255, 52, 159, 36, 29, 147, 142, 85, 83, 161, 121, 126, 251, 191, 237, 78, 169, 136, 94, 120, 148, 149, 35, 128, 154, 106, 244, 108, 153, 9, 118, 226, 243, 252, 174, 75, 133, 7, 217, 160, 96, 86, 42, 122, 232, 242, 110, 80, 220, 165, 166, 200, 5, 140, 167, 272, 58, 64, 125, 187, 138, 214, 68, 203, 76, 84, 205, 22, 180, 208, 195, 273, 93, 172, 163, 73, 192, 23, 229, 143, 123, 17, 241, 81, 249, 12, 170, 177, 6, 119, 198, 109, 206, 176, 231, 72, 104, 239, 3, 224, 46, 202, 162, 70, 179, 101, 131, 111, 19, 146, 264, 240, 88, 181, 248, 2, 204, 10, 234, 115, 95, 37, 197, 137, 225, 56, 87, 90, 270, 199, 267, 97, 27, 228, 141, 266, 32, 183, 55, 175, 188, 260, 28, 53, 155, 189, 145, 47, 184, 11, 193, 265, 16, 25, 112, 238, 71, 54, 60, 227, 230, 164, 45, 38, 113, 51, 92, 63, 132, 134, 236, 62, 150, 14, 261, 67, 100, 182, 151, 257, 49, 212, 103, 157, 89, 256, 245, 91, 127, 30, 196, 211, 44, 8, 222, 190, 186, 156, 201, 31, 74, 57, 114, 99, 117, 39, 216, 213, 219, 223, 79, 61, 254, 13, 235, 209, 215, 185, 194, 263, 210, 221, 65, 139, 269, 43, 116, 271, 250, 69, 268 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "10 -0.14", "11 -0.29", "13 -0.15", "14 0.14", "16 0.14", "17 -0.29", "18 -0.15", "19 -0.29", "2 -0.65", "21 0.06", "23 0.66", "27 0.15", "3 -0.57", "30 0.15", "33 0.15", "34 0.15", "4 0.28", "41 0.15", "42 0.15", "43 0.15", "5 0.14", "51 0.5", "6 -0.12", "7 -0.29", "8 0.54" } }, { 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 { 112, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "3 2 3 23 anion", "4 16 17 20 21 hydrophobe", "5 4 6 7 8 10 rings", "5 9 12 14 15 19 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }