PC-Compounds ::= { { id { id cid 61250101 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 11, 17, 10, 5, 10, 26, 9, 32, 33, 6, 8, 21, 7, 22, 23, 11, 24, 25, 27, 28, 29, 10, 12, 30, 13, 14, 15, 16, 31, 18, 34, 19, 35, 17, 36, 37, 20, 38, 20, 39, 40 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 8, below 21, parity any, type tetrahedral }, tetrahedral { center 9, above 4, top 10, bottom 12, below 30, 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 }, conformers { { x { { 37278, 10, -4 }, { -3438, 10, -4 }, { 3188, 10, -4 }, { -29028, 10, -4 }, { 17382, 10, -4 }, { 25514, 10, -4 }, { 22507, 10, -4 }, { 21201, 10, -4 }, { -20456, 10, -4 }, { -616, 10, -3 }, { 24872, 10, -4 }, { -24723, 10, -4 }, { 16904, 10, -4 }, { -22531, 10, -4 }, { -30845, 10, -4 }, { 2493, 10, -3 }, { 37231, 10, -4 }, { -26464, 10, -4 }, { -34777, 10, -4 }, { -32587, 10, -4 }, { 19644, 10, -4 }, { 23594, 10, -4 }, { 36211, 10, -4 }, { 12142, 10, -4 }, { 28875, 10, -4 }, { -35, 10, -4 }, { 31897, 10, -4 }, { 15691, 10, -4 }, { 1891, 10, -3 }, { -21154, 10, -4 }, { 6594, 10, -4 }, { -38569, 10, -4 }, { -26012, 10, -4 }, { -1776, 10, -3 }, { -32542, 10, -4 }, { 22102, 10, -4 }, { 46501, 10, -4 }, { -24748, 10, -4 }, { -39506, 10, -4 }, { -35636, 10, -4 } }, y { { -10457, 10, -4 }, { 17187, 10, -4 }, { 1785, 10, -3 }, { 23537, 10, -4 }, { 18933, 10, -4 }, { 12482, 10, -4 }, { -24, 10, -2 }, { 33609, 10, -4 }, { 1619, 10, -3 }, { 17057, 10, -4 }, { -11072, 10, -4 }, { 1754, 10, -4 }, { -19836, 10, -4 }, { -4798, 10, -4 }, { -4985, 10, -4 }, { -24933, 10, -4 }, { -1892, 10, -3 }, { -18091, 10, -4 }, { -18277, 10, -4 }, { -24831, 10, -4 }, { 13842, 10, -4 }, { 17827, 10, -4 }, { 13687, 10, -4 }, { -3653, 10, -4 }, { -608, 10, -3 }, { 18271, 10, -4 }, { 34653, 10, -4 }, { 38178, 10, -4 }, { 39372, 10, -4 }, { 21319, 10, -4 }, { -22248, 10, -4 }, { 23755, 10, -4 }, { 33268, 10, -4 }, { 334, 10, -4 }, { -23, 10, -3 }, { -32087, 10, -4 }, { -19557, 10, -4 }, { -23197, 10, -4 }, { -23542, 10, -4 }, { -35185, 10, -4 } }, z { { 1416, 10, -4 }, { 1728, 10, -3 }, { -4952, 10, -4 }, { 9387, 10, -4 }, { -2539, 10, -4 }, { -13884, 10, -4 }, { -16204, 10, -4 }, { -85, 10, -3 }, { 38, 10, -4 }, { 5285, 10, -4 }, { -4097, 10, -4 }, { -165, 10, -3 }, { 2897, 10, -4 }, { -13767, 10, -4 }, { 8916, 10, -4 }, { 13383, 10, -4 }, { 12046, 10, -4 }, { -15319, 10, -4 }, { 7365, 10, -4 }, { -4752, 10, -4 }, { 6905, 10, -4 }, { -2328, 10, -3 }, { -11734, 10, -4 }, { -19553, 10, -4 }, { -24341, 10, -4 }, { -14577, 10, -4 }, { 1247, 10, -4 }, { 7444, 10, -4 }, { -9884, 10, -4 }, { -9637, 10, -4 }, { 737, 10, -4 }, { 5792, 10, -4 }, { 9836, 10, -4 }, { -22073, 10, -4 }, { 18534, 10, -4 }, { 20968, 10, -4 }, { 17553, 10, -4 }, { -2475, 10, -3 }, { 15604, 10, -4 }, { -5955, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03A69A3500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 283829, 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 { 35521, 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 { "11578080 2 18189312646298503692", "12553582 1 18193561073322842380", "12596599 1 17844269482184673159", "13004483 165 17611169478242997944", "13931106 250 17612010604527775748", "14081887 123 18055330480316860922", "14251745 187 17550389978217994258", "14787075 74 17698166497397760020", "15375462 189 18269284615205616767", "18981168 100 11386640746572532593", "19026451 147 17983553476213461887", "19777482 4 16377730702463510362", "20291156 8 18409731729354221302", "20442098 301 18202009845140289805", "20905425 154 18127974311209250198", "21421861 104 18340497762875603745", "21452121 199 18269540775429021488", "21452121 71 18335135359057549412", "21731516 1 18272933872944779111", "23184049 29 18341892995644004869", "23419403 2 17407055203085769932", "23557571 272 17846495890024896122", "23728640 28 18198619926607167323", "2871803 45 18124881406638897685", "7097593 13 18263648363788090239", "7471813 234 18268408270068608806" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38989, 10, -2 }, { 692, 10, -2 }, { 375, 10, -2 }, { 151, 10, -2 }, { 8, 10, -1 }, { 104, 10, -2 }, { 16, 10, -2 }, { -383, 10, -2 }, { -26, 10, -2 }, { -136, 10, -2 }, { -91, 10, -2 }, { -5, 10, -2 }, { -25, 10, -2 }, { -177, 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 { 811479, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2223, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 54, 387, 215, 401, 282, 404, 449, 465, 394, 406, 109, 363, 320, 399, 50, 438, 283, 170, 456, 226, 247, 292, 82, 431, 265, 168, 256, 172, 333, 339, 393, 221, 418, 166, 115, 92, 121, 237, 349, 146, 103, 3, 105, 332, 108, 472, 64, 253, 110, 167, 210, 155, 187, 278, 20, 140, 28, 305, 275, 383, 454, 298, 257, 279, 428, 73, 432, 340, 413, 71, 296, 191, 244, 33, 79, 75, 163, 45, 246, 24, 252, 128, 18, 87, 184, 206, 16, 212, 268, 422, 309, 289, 57, 7, 264, 315, 139, 100, 102, 219, 116, 229, 193, 443, 182, 335, 360, 51, 178, 348, 151, 49, 286, 106, 436, 343, 412, 288, 19, 5, 407, 421, 379, 356, 48, 361, 227, 437, 397, 93, 243, 12, 186, 123, 448, 308, 300, 72, 464, 153, 388, 233, 91, 326, 334, 396, 376, 207, 130, 402, 192, 285, 314, 316, 126, 365, 358, 159, 195, 125, 295, 135, 369, 321, 94, 310, 142, 127, 136, 190, 74, 260, 306, 144, 222, 424, 353, 44, 131, 330, 175, 220, 389, 66, 409, 41, 451, 148, 218, 6, 357, 120, 261, 342, 467, 95, 160, 122, 137, 234, 208, 375, 154, 36, 415, 209, 223, 90, 417, 290, 450, 114, 461, 429, 138, 26, 352, 291, 468, 8, 302, 341, 251, 445, 439, 21, 370, 84, 199, 331, 53, 88, 205, 46, 188, 112, 14, 201, 197, 171, 225, 258, 80, 232, 77, 270, 10, 228, 459, 440, 63, 362, 86, 317, 441, 119, 254, 78, 249, 65, 158, 434, 62, 345, 143, 55, 372, 245, 248, 196, 263, 274, 319, 34, 52, 70, 236, 462, 99, 211, 152, 217, 463, 161, 145, 198, 329, 124, 458, 284, 56, 39, 76, 85, 101, 444, 230, 364, 241, 419, 147, 242, 58, 386, 4, 118, 359, 2, 156, 294, 311, 373, 37, 59, 395, 133, 183, 38, 61, 149, 150, 262, 15, 47, 323, 367, 96, 13, 337, 405, 68, 165, 374, 347, 27, 371, 23, 301, 433, 416, 266, 377, 250, 204, 336, 174, 328, 141, 453, 81, 11, 83, 318, 203, 313, 181, 426, 30, 410, 259, 272, 194, 98, 327, 403, 202, 398, 17, 366, 104, 185, 162, 273, 304, 447, 368, 435, 307, 423, 157, 351, 97, 414, 60, 43, 42, 469, 460, 32, 446, 299, 180, 269, 325, 238, 22, 169, 235, 281, 107, 381, 113, 89, 430, 471, 271, 25, 312, 129, 179, 408, 392, 224, 240, 173, 355, 213, 427, 189, 400, 164, 411, 111, 31, 452, 425, 117, 382, 231, 293, 67, 457, 455, 378, 239, 346, 380, 134, 29, 277, 390, 40, 470, 324, 322, 280, 35, 200, 442, 214, 9, 177, 303, 384, 350, 69, 391, 287, 176, 216, 297, 466, 385, 132, 344, 338, 420, 276, 354, 267, 255 } } } } }, 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", "10 0.57", "11 -0.04", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.01", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "26 0.37", "3 -0.73", "31 0.15", "32 0.36", "33 0.36", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.99", "40 0.15", "5 0.3", "7 0.18", "9 0.47" } }, { 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 { 7, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "5 1 11 13 16 17 rings", "6 12 14 15 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }