PC-Compounds ::= { { id { id cid 451388 }, 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 }, element { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 10, 12, 14, 16, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 28, 28, 30, 30, 30 }, aid2 { 7, 9, 10, 11, 9, 13, 14, 15, 13, 16, 17, 18, 23, 24, 21, 37, 22, 38, 25, 27, 44, 29, 45, 46, 47, 24, 26, 27, 27, 29, 40, 22, 23, 31, 24, 32, 25, 33, 34, 35, 36, 28, 39, 29, 30, 41, 42, 43 }, order { single, single, single, double, single, single, single, double, single, single, single, double, 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, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 5, top 22, bottom 23, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 6, top 24, bottom 21, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 4, top 21, bottom 25, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 4, top 19, bottom 22, below 34, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -25103, 10, -4 }, { -40595, 10, -4 }, { -237, 10, -2 }, { 9401, 10, -4 }, { 25032, 10, -4 }, { 42623, 10, -4 }, { -14044, 10, -4 }, { 44527, 10, -4 }, { -38078, 10, -4 }, { -29555, 10, -4 }, { -20587, 10, -4 }, { 25168, 10, -4 }, { -28469, 10, -4 }, { -36595, 10, -4 }, { -54258, 10, -4 }, { -18766, 10, -4 }, { -9914, 10, -4 }, { -34015, 10, -4 }, { 24187, 10, -4 }, { 34764, 10, -4 }, { 20434, 10, -4 }, { 28817, 10, -4 }, { 6789, 10, -4 }, { 2325, 10, -3 }, { -1649, 10, -4 }, { 14014, 10, -4 }, { 35158, 10, -4 }, { 13669, 10, -4 }, { 24882, 10, -4 }, { 2612, 10, -4 }, { 20492, 10, -4 }, { 27219, 10, -4 }, { 1122, 10, -4 }, { 28311, 10, -4 }, { 3226, 10, -4 }, { -3613, 10, -4 }, { 24053, 10, -4 }, { 4514, 10, -3 }, { 5821, 10, -4 }, { 4256, 10, -3 }, { 6479, 10, -4 }, { -5179, 10, -4 }, { -2121, 10, -4 }, { -23896, 10, -4 }, { -42963, 10, -4 }, { -16174, 10, -4 }, { -5419, 10, -4 } }, y { { 16495, 10, -4 }, { -3117, 10, -4 }, { -15172, 10, -4 }, { 12065, 10, -4 }, { 36981, 10, -4 }, { 22218, 10, -4 }, { 18642, 10, -4 }, { -964, 10, -3 }, { 10794, 10, -4 }, { 31489, 10, -4 }, { 7981, 10, -4 }, { -40106, 10, -4 }, { -3673, 10, -4 }, { -14415, 10, -4 }, { -4703, 10, -4 }, { -27046, 10, -4 }, { -9336, 10, -4 }, { -19148, 10, -4 }, { -3933, 10, -4 }, { -2474, 10, -3 }, { 31923, 10, -4 }, { 20058, 10, -4 }, { 25547, 10, -4 }, { 8957, 10, -4 }, { 24792, 10, -4 }, { -7909, 10, -4 }, { -12488, 10, -4 }, { -19639, 10, -4 }, { -2918, 10, -3 }, { -23698, 10, -4 }, { 40186, 10, -4 }, { 17937, 10, -4 }, { 30481, 10, -4 }, { 8593, 10, -4 }, { 19153, 10, -4 }, { 34898, 10, -4 }, { 30071, 10, -4 }, { 30129, 10, -4 }, { -1057, 10, -4 }, { -31052, 10, -4 }, { -25424, 10, -4 }, { -16039, 10, -4 }, { -32914, 10, -4 }, { 36592, 10, -4 }, { -16625, 10, -4 }, { -35661, 10, -4 }, { -14279, 10, -4 } }, z { { -15614, 10, -4 }, { -61, 10, -4 }, { 20906, 10, -4 }, { 10056, 10, -4 }, { 15871, 10, -4 }, { 116, 10, -3 }, { -4, 10, -1 }, { 1152, 10, -3 }, { -7859, 10, -4 }, { -19746, 10, -4 }, { -27123, 10, -4 }, { -16976, 10, -4 }, { 106, 10, -2 }, { -10908, 10, -4 }, { 5935, 10, -4 }, { 11111, 10, -4 }, { 26992, 10, -4 }, { 3105, 10, -3 }, { 1576, 10, -4 }, { -2719, 10, -4 }, { 3341, 10, -4 }, { -927, 10, -4 }, { 5578, 10, -4 }, { 7819, 10, -4 }, { -7076, 10, -4 }, { -7024, 10, -4 }, { 4031, 10, -4 }, { -13467, 10, -4 }, { -11372, 10, -4 }, { -22673, 10, -4 }, { -3813, 10, -4 }, { -11567, 10, -4 }, { 13556, 10, -4 }, { 1754, 10, -3 }, { -15068, 10, -4 }, { -10809, 10, -4 }, { 22632, 10, -4 }, { -3904, 10, -4 }, { -857, 10, -3 }, { -1093, 10, -4 }, { -3277, 10, -3 }, { -23348, 10, -4 }, { -1913, 10, -3 }, { -25923, 10, -4 }, { -18032, 10, -4 }, { 15017, 10, -4 }, { 34174, 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 "0006E33C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -69243, 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 { 91435, 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 { "108634 29 18186522072706522994", "11828532 37 17676775387622041891", "12156800 1 15534088985482340039", "12293681 25 18193567657608499178", "12633257 1 18410297999412210891", "13402501 40 18333729126408528017", "1361 2 18053087713040938607", "13615921 28 17179370336581794775", "14251757 17 18194111915853159319", "14659021 117 16970548812419160462", "14725015 67 18188198815650006907", "19591789 44 18125995212218553996", "19930381 70 18342174449747317799", "20600515 1 17168422783298937253", "20764821 26 17979090287927669066", "21285901 2 18115017619602403989", "23557571 272 17459474536125348881", "238 59 18125972018957357949", "255183 313 17618783999987842480", "3493558 16 16194817039668922201", "35225 105 17026522032710212631", "57307002 85 18041572415898730016", "9709674 26 18187921824292397785", "9925002 15 16105303083020098433" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53093, 10, -2 }, { 808, 10, -2 }, { 469, 10, -2 }, { 241, 10, -2 }, { 406, 10, -2 }, { 59, 10, -2 }, { -5, 10, -1 }, { -13, 10, -1 }, { -13, 10, -1 }, { -352, 10, -2 }, { 101, 10, -2 }, { 219, 10, -2 }, { -111, 10, -2 }, { 353, 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 { 1055492, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3162, 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 { 1, 151, 326, 301, 137, 347, 189, 192, 218, 75, 138, 119, 240, 215, 249, 136, 61, 100, 31, 259, 351, 65, 184, 104, 203, 237, 51, 302, 43, 286, 160, 79, 107, 83, 150, 156, 354, 3, 238, 252, 166, 274, 139, 320, 7, 255, 174, 186, 299, 94, 328, 295, 71, 213, 273, 13, 210, 264, 266, 130, 289, 333, 311, 52, 304, 310, 152, 44, 16, 161, 97, 135, 263, 234, 193, 352, 86, 278, 172, 231, 246, 54, 178, 95, 124, 155, 78, 66, 159, 9, 239, 262, 99, 118, 306, 309, 283, 27, 10, 126, 350, 47, 142, 341, 290, 314, 216, 229, 207, 18, 194, 123, 360, 12, 349, 185, 296, 199, 212, 147, 145, 96, 280, 345, 179, 36, 221, 26, 337, 73, 175, 187, 50, 68, 45, 335, 329, 233, 319, 243, 87, 125, 113, 4, 260, 245, 168, 321, 111, 282, 35, 33, 261, 146, 64, 14, 182, 144, 276, 188, 57, 298, 181, 353, 177, 91, 6, 230, 256, 89, 76, 37, 158, 224, 355, 330, 127, 244, 206, 285, 39, 122, 211, 106, 8, 70, 20, 143, 163, 67, 357, 227, 292, 25, 131, 265, 173, 85, 247, 120, 336, 253, 339, 334, 251, 15, 281, 198, 257, 63, 169, 102, 121, 318, 325, 307, 2, 324, 112, 219, 313, 29, 267, 344, 242, 228, 77, 93, 34, 140, 340, 288, 117, 69, 115, 157, 116, 28, 190, 81, 17, 343, 48, 101, 72, 214, 38, 171, 129, 149, 197, 195, 317, 268, 200, 92, 258, 110, 105, 323, 254, 153, 226, 225, 308, 56, 250, 358, 148, 162, 209, 201, 293, 49, 60, 42, 88, 217, 30, 294, 41, 5, 235, 108, 241, 82, 297, 11, 327, 322, 23, 154, 202, 90, 128, 164, 303, 208, 46, 167, 277, 59, 196, 332, 19, 109, 331, 62, 114, 356, 180, 141, 22, 98, 312, 222, 80, 21, 348, 284, 291, 236, 132, 58, 271, 24, 305, 270, 204, 359, 176, 32, 300, 183, 279, 53, 342, 133, 205, 55, 287, 346, 103, 84, 223, 316, 269, 134, 248, 338, 40, 74, 191, 165, 232, 220, 170, 275, 272, 315 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 1.51", "10 -0.77", "11 -0.7", "12 -0.57", "13 -0.54", "14 -0.77", "15 -0.7", "16 -0.77", "17 -0.77", "18 -0.7", "19 -0.47", "2 1.51", "20 -0.49", "21 0.28", "22 0.28", "23 0.28", "24 0.58", "25 0.28", "26 -0.04", "27 0.69", "28 -0.12", "29 0.62", "3 1.51", "30 0.14", "37 0.4", "38 0.4", "39 0.15", "4 -0.56", "40 0.37", "44 0.5", "45 0.5", "46 0.5", "47 0.5", "5 -0.68", "6 -0.68", "7 -0.55", "8 -0.57", "9 -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 { 9, 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 { "18", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 17 acceptor", "1 18 acceptor", "1 20 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 8 acceptor", "4 3 16 17 18 anion", "5 4 21 22 23 24 rings", "6 19 20 26 27 28 29 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }