PC-Compounds ::= { { id { id cid 31291 }, 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 }, element { o, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15 }, aid2 { 15, 3, 4, 16, 17, 5, 18, 19, 6, 20, 21, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 14, 36, 37, 15, 38, 39, 40, 41, 42, 43 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -78138, 10, -4 }, { 12157, 10, -4 }, { -107, 10, -3 }, { 24467, 10, -4 }, { -13396, 10, -4 }, { 37679, 10, -4 }, { -2629, 10, -3 }, { 50391, 10, -4 }, { -38966, 10, -4 }, { 63234, 10, -4 }, { -52177, 10, -4 }, { 7557, 10, -3 }, { -64471, 10, -4 }, { 88393, 10, -4 }, { -77382, 10, -4 }, { 12685, 10, -4 }, { 12319, 10, -4 }, { -1445, 10, -4 }, { -1333, 10, -4 }, { 23763, 10, -4 }, { 2454, 10, -3 }, { -13485, 10, -4 }, { -12873, 10, -4 }, { 38233, 10, -4 }, { 37527, 10, -4 }, { -26859, 10, -4 }, { -26001, 10, -4 }, { 50826, 10, -4 }, { 49738, 10, -4 }, { -38247, 10, -4 }, { -39246, 10, -4 }, { 62832, 10, -4 }, { 63973, 10, -4 }, { -52141, 10, -4 }, { -52803, 10, -4 }, { 74981, 10, -4 }, { 75895, 10, -4 }, { -64212, 10, -4 }, { -6477, 10, -3 }, { 88531, 10, -4 }, { 89446, 10, -4 }, { 97082, 10, -4 }, { -86542, 10, -4 } }, y { { 12323, 10, -4 }, { -4888, 10, -4 }, { 2816, 10, -4 }, { 4206, 10, -4 }, { -622, 10, -3 }, { -3459, 10, -4 }, { 2029, 10, -4 }, { 5083, 10, -4 }, { -6475, 10, -4 }, { -3013, 10, -4 }, { 1258, 10, -4 }, { 6018, 10, -4 }, { -7752, 10, -4 }, { -2011, 10, -4 }, { 83, 10, -4 }, { -1188, 10, -3 }, { -10941, 10, -4 }, { 8548, 10, -4 }, { 10103, 10, -4 }, { 11424, 10, -4 }, { 10007, 10, -4 }, { -13218, 10, -4 }, { -12204, 10, -4 }, { -10859, 10, -4 }, { -9149, 10, -4 }, { 7915, 10, -4 }, { 9194, 10, -4 }, { 10434, 10, -4 }, { 1271, 10, -3 }, { -12517, 10, -4 }, { -13565, 10, -4 }, { -8352, 10, -4 }, { -10582, 10, -4 }, { 8061, 10, -4 }, { 7604, 10, -4 }, { 1343, 10, -3 }, { 11533, 10, -4 }, { -13919, 10, -4 }, { -1442, 10, -3 }, { -7421, 10, -4 }, { -9289, 10, -4 }, { 4639, 10, -4 }, { -6071, 10, -4 } }, z { { -1209, 10, -4 }, { 1451, 10, -4 }, { 2102, 10, -4 }, { 162, 10, -3 }, { 1173, 10, -4 }, { 375, 10, -4 }, { 1148, 10, -4 }, { 707, 10, -4 }, { -132, 10, -4 }, { -1196, 10, -4 }, { -441, 10, -4 }, { -86, 10, -3 }, { -11, 10, -2 }, { -2373, 10, -4 }, { -1265, 10, -4 }, { 9885, 10, -4 }, { -7698, 10, -4 }, { 11447, 10, -4 }, { -6097, 10, -4 }, { -6609, 10, -4 }, { 10928, 10, -4 }, { 9612, 10, -4 }, { -8001, 10, -4 }, { 8461, 10, -4 }, { -9008, 10, -4 }, { 10388, 10, -4 }, { -7154, 10, -4 }, { 10274, 10, -4 }, { -7152, 10, -4 }, { -9265, 10, -4 }, { 8241, 10, -4 }, { -10766, 10, -4 }, { 6704, 10, -4 }, { -905, 10, -3 }, { 8491, 10, -4 }, { -8915, 10, -4 }, { 861, 10, -3 }, { -10146, 10, -4 }, { 7582, 10, -4 }, { -11888, 10, -4 }, { 5737, 10, -4 }, { -2117, 10, -4 }, { -1508, 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 "00007A3B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -19308, 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 { 10148, 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 { "11315181 36 17846784031376088211", "11638347 137 9007067859851458692", "12091667 2 18411982473534178203", "13533116 47 16950831532015914008", "13964095 4 18343864416319839659", "14123256 10 18410575084684177932", "14251764 18 17748821908347452624", "14251764 46 15195567905443706591", "14428016 248 16805330985074857148", "17834076 25 15068620491454505258", "18006028 8 15770058332477593880", "20621476 8 18410292506101312924", "22224240 67 11312055444169725420", "232437 2 18412263947566955063", "23521765 1 18342176674223592946", "246663 6 10879993570683896221", "28498 318 18131352990762628670", "33532 11 11095894752447240020", "33684 2 18412544310378867850", "4325135 7 18412263934718645356", "59567204 34 18270963441546830697", "59682541 35 8142079858312549228", "67123 10 18410575106137921903", "8209 1 18410855464428403842" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30282, 10, -2 }, { 2903, 10, -2 }, { 87, 10, -2 }, { 63, 10, -2 }, { 624, 10, -2 }, { 5, 10, -2 }, { 0, 10, 0 }, { 273, 10, -2 }, { -298, 10, -2 }, { -6, 10, -1 }, { -1, 10, -2 }, { 7, 10, -2 }, { -1, 10, -2 }, { 8, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 541501, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1955, 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, 387, 146, 304, 133, 343, 328, 290, 4, 160, 12, 349, 273, 378, 43, 129, 336, 131, 381, 103, 164, 28, 200, 142, 362, 248, 359, 176, 221, 32, 147, 21, 59, 250, 16, 370, 73, 224, 23, 25, 74, 363, 97, 209, 113, 90, 78, 166, 253, 84, 136, 300, 325, 390, 206, 392, 71, 294, 49, 295, 267, 182, 212, 100, 394, 47, 232, 366, 257, 264, 162, 141, 85, 45, 179, 377, 53, 82, 402, 118, 369, 235, 205, 333, 76, 383, 350, 63, 58, 110, 178, 65, 379, 188, 317, 310, 238, 18, 288, 139, 10, 259, 143, 107, 292, 48, 193, 382, 303, 324, 258, 261, 31, 403, 298, 365, 57, 81, 210, 360, 242, 302, 39, 184, 321, 171, 357, 400, 161, 247, 35, 372, 24, 130, 15, 330, 346, 36, 94, 44, 170, 229, 281, 124, 289, 246, 287, 46, 309, 240, 198, 207, 157, 9, 354, 8, 323, 29, 216, 169, 61, 187, 243, 88, 312, 114, 270, 185, 305, 351, 341, 197, 307, 117, 149, 87, 115, 51, 340, 245, 167, 318, 286, 181, 388, 368, 291, 230, 189, 116, 337, 7, 80, 315, 155, 135, 64, 339, 38, 122, 218, 56, 234, 111, 348, 173, 30, 98, 223, 62, 17, 233, 86, 3, 364, 314, 180, 40, 335, 177, 373, 13, 83, 34, 299, 33, 132, 66, 401, 284, 186, 101, 54, 251, 263, 285, 2, 322, 398, 265, 69, 399, 222, 20, 123, 91, 137, 244, 356, 293, 68, 6, 92, 138, 269, 313, 108, 296, 67, 236, 125, 219, 99, 14, 280, 174, 119, 226, 211, 371, 72, 266, 11, 77, 396, 361, 225, 191, 165, 374, 385, 79, 95, 183, 196, 96, 50, 75, 151, 332, 26, 204, 55, 41, 277, 338, 376, 262, 278, 342, 153, 145, 163, 344, 27, 367, 128, 380, 156, 70, 19, 319, 268, 52, 168, 391, 148, 93, 228, 195, 152, 202, 326, 159, 37, 106, 297, 150, 42, 215, 252, 308, 311, 327, 279, 134, 158, 347, 192, 126, 393, 345, 102, 214, 227, 331, 239, 256, 127, 213, 358, 237, 275, 60, 397, 199, 208, 109, 203, 104, 274, 334, 254, 386, 241, 22, 154, 272, 355, 144, 353, 271, 255, 220, 249, 5, 89, 172, 231, 395, 120, 276, 389, 201, 140, 282, 375, 105, 301, 194, 190, 306, 329, 260, 217, 384, 320, 175, 352, 316, 112, 283, 121 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.57", "13 0.06", "15 0.45", "43 0.06" } }, { 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 { 12, 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 { "2", "1 1 acceptor", "1 14 hydrophobe" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }