PC-Compounds ::= { { id { id cid 8446036 }, 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 { cl, o, o, n, n, n, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 21, 17, 20, 8, 9, 10, 26, 11, 12, 19, 14, 15, 17, 20, 47, 48, 11, 27, 28, 12, 29, 30, 17, 31, 32, 33, 34, 35, 36, 14, 16, 20, 37, 38, 39, 18, 40, 41, 18, 42, 43, 44, 45, 21, 22, 23, 24, 46, 25, 49, 25, 50, 51 }, order { single, double, 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, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 14, top 16, bottom 20, below 37, 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, 48, 49, 50, 51 }, conformers { { x { { 32258, 10, -4 }, { -18755, 10, -4 }, { -24709, 10, -4 }, { 115, 10, -4 }, { 26443, 10, -4 }, { -358, 10, -2 }, { -38392, 10, -4 }, { 2639, 10, -4 }, { 9586, 10, -4 }, { -14238, 10, -4 }, { 16955, 10, -4 }, { 23935, 10, -4 }, { -46788, 10, -4 }, { -41398, 10, -4 }, { -44924, 10, -4 }, { -56102, 10, -4 }, { -2307, 10, -3 }, { -49877, 10, -4 }, { 39554, 10, -4 }, { -35458, 10, -4 }, { 43576, 10, -4 }, { 49235, 10, -4 }, { 56718, 10, -4 }, { 62377, 10, -4 }, { 66119, 10, -4 }, { 2007, 10, -4 }, { -4231, 10, -4 }, { 955, 10, -4 }, { 7687, 10, -4 }, { 7315, 10, -4 }, { -15759, 10, -4 }, { -15513, 10, -4 }, { 18884, 10, -4 }, { 18257, 10, -4 }, { 25877, 10, -4 }, { 30707, 10, -4 }, { -52536, 10, -4 }, { -34482, 10, -4 }, { -49708, 10, -4 }, { -40053, 10, -4 }, { -53327, 10, -4 }, { -65446, 10, -4 }, { -58779, 10, -4 }, { -41519, 10, -4 }, { -57259, 10, -4 }, { 46534, 10, -4 }, { -47412, 10, -4 }, { -31528, 10, -4 }, { 59797, 10, -4 }, { 69693, 10, -4 }, { 76351, 10, -4 } }, y { { 25614, 10, -4 }, { -23548, 10, -4 }, { 15774, 10, -4 }, { -13932, 10, -4 }, { -4327, 10, -4 }, { -10909, 10, -4 }, { 33061, 10, -4 }, { -3789, 10, -4 }, { -11918, 10, -4 }, { -13915, 10, -4 }, { -523, 10, -3 }, { -13328, 10, -4 }, { 10473, 10, -4 }, { -3018, 10, -4 }, { -13062, 10, -4 }, { 8882, 10, -4 }, { -16605, 10, -4 }, { 227, 10, -4 }, { -393, 10, -4 }, { 19813, 10, -4 }, { 13129, 10, -4 }, { -10133, 10, -4 }, { 1674, 10, -3 }, { -6519, 10, -4 }, { 6916, 10, -4 }, { -23255, 10, -4 }, { -5259, 10, -4 }, { 6131, 10, -4 }, { -1951, 10, -4 }, { -19527, 10, -4 }, { -4115, 10, -4 }, { -21877, 10, -4 }, { 2676, 10, -4 }, { -14841, 10, -4 }, { -23696, 10, -4 }, { -10991, 10, -4 }, { 14906, 10, -4 }, { -1637, 10, -4 }, { -896, 10, -3 }, { -18809, 10, -4 }, { -19058, 10, -4 }, { 4184, 10, -4 }, { 18657, 10, -4 }, { 561, 10, -3 }, { -1596, 10, -4 }, { -20669, 10, -4 }, { 36144, 10, -4 }, { 40296, 10, -4 }, { 27165, 10, -4 }, { -14166, 10, -4 }, { 9727, 10, -4 } }, z { { -3299, 10, -4 }, { 9692, 10, -4 }, { 1613, 10, -4 }, { -7018, 10, -4 }, { -2344, 10, -4 }, { 227, 10, -4 }, { -4971, 10, -4 }, { 3849, 10, -4 }, { -18566, 10, -4 }, { -11471, 10, -4 }, { 8832, 10, -4 }, { -13644, 10, -4 }, { -5976, 10, -4 }, { -1084, 10, -3 }, { 11465, 10, -4 }, { 6085, 10, -4 }, { 452, 10, -4 }, { 17057, 10, -4 }, { 582, 10, -4 }, { -2754, 10, -4 }, { 499, 10, -4 }, { 3756, 10, -4 }, { 3469, 10, -4 }, { 6725, 10, -4 }, { 658, 10, -3 }, { -3076, 10, -4 }, { 12199, 10, -4 }, { -498, 10, -4 }, { -22713, 10, -4 }, { -26103, 10, -4 }, { -15962, 10, -4 }, { -18862, 10, -4 }, { 16187, 10, -4 }, { 13964, 10, -4 }, { -10625, 10, -4 }, { -21951, 10, -4 }, { -14218, 10, -4 }, { -19138, 10, -4 }, { -14862, 10, -4 }, { 19405, 10, -4 }, { 777, 10, -3 }, { 2762, 10, -4 }, { 10268, 10, -4 }, { 21686, 10, -4 }, { 24946, 10, -4 }, { 3987, 10, -4 }, { -8457, 10, -4 }, { -3108, 10, -4 }, { 3402, 10, -4 }, { 9164, 10, -4 }, { 8896, 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 "0080E05400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 755332, 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 { 45674, 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 { "10 15 18335143106693254880", "105312 117 16630528457316123423", "10554248 39 16128664068170019548", "11135609 149 15624838033033952772", "11370993 144 18187640297939622854", "11405975 8 18187925135959979506", "11595378 159 17676195853887072041", "12107183 9 17901936457774522770", "12166972 35 15936417761833431260", "12422481 6 18410569583337916164", "12467345 10 18334293175910695400", "12596602 18 17167866404017873809", "12969540 114 16487248885551171022", "13167372 99 18412543211194320400", "13402501 40 18342737412074197785", "13403585 85 18407759252643419667", "13583140 156 17895462666148007031", "13785724 45 17982451491513009846", "14251764 38 18409171021342515436", "14251764 75 17767690456353700225", "14341114 176 18261111898400846134", "14466204 15 18410288091122865482", "14849402 71 17605001484721803324", "15183329 4 18412541016360432952", "15188451 53 16733271265418663507", "15348495 7 17895197765560770594", "15880784 105 14851896897370995605", "1601671 61 17917992793636285664", "17844677 252 18334017224245914578", "20281389 69 18411979182771461152", "21033648 29 17917131902197134818", "21315763 129 18410290354438872030", "21315764 268 18334853913629139077", "21857420 4 12804820384609885882", "23466295 7 11167068395287522405", "23559900 14 18055637222486408158", "25122255 55 11314297314040238528", "2767999 5 17418091031574631130", "2838139 119 18271798021540864828", "351380 3 12901542459879416930", "392239 28 18260840310449641073", "4073 2 17968098672813166330", "4144715 1 18335710412086763026", "5104073 3 18041278751330274883", "5283173 99 18410290281419458880", "8863177 126 11603120382324254572", "9981440 41 18187370879284226787", "9995097 60 18341614785380665326" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4847, 10, -1 }, { 16, 10, 0 }, { 255, 10, -2 }, { 129, 10, -2 }, { 905, 10, -2 }, { 155, 10, -2 }, { -12, 10, -2 }, { 549, 10, -2 }, { 458, 10, -2 }, { -125, 10, -2 }, { -39, 10, -2 }, { -78, 10, -2 }, { -46, 10, -2 }, { 69, 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 { 100135, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 276, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 187, 390, 424, 297, 287, 33, 456, 112, 418, 427, 326, 385, 68, 365, 461, 438, 474, 210, 130, 411, 368, 204, 216, 90, 449, 361, 63, 12, 36, 364, 403, 401, 257, 388, 71, 54, 191, 198, 208, 330, 225, 402, 254, 126, 307, 109, 486, 110, 305, 161, 173, 61, 315, 16, 55, 314, 87, 212, 30, 295, 29, 317, 78, 268, 141, 223, 41, 284, 164, 280, 487, 496, 477, 26, 94, 238, 492, 35, 64, 226, 265, 357, 376, 406, 101, 85, 233, 429, 285, 436, 275, 147, 433, 441, 279, 340, 150, 491, 353, 228, 80, 264, 28, 97, 125, 4, 378, 443, 82, 156, 442, 333, 399, 288, 86, 351, 277, 104, 391, 251, 422, 203, 19, 145, 169, 311, 67, 292, 23, 381, 483, 144, 462, 344, 355, 290, 129, 218, 493, 395, 366, 272, 197, 27, 444, 478, 95, 89, 267, 342, 167, 484, 379, 464, 350, 180, 93, 79, 46, 389, 9, 414, 335, 21, 370, 271, 242, 495, 291, 360, 100, 252, 294, 132, 10, 211, 362, 193, 435, 337, 227, 236, 302, 432, 273, 34, 213, 151, 329, 176, 172, 11, 345, 488, 373, 229, 306, 253, 165, 447, 136, 184, 313, 450, 154, 299, 392, 247, 171, 31, 489, 149, 24, 452, 439, 282, 123, 189, 480, 115, 44, 120, 53, 476, 485, 66, 206, 415, 336, 469, 128, 259, 69, 426, 51, 281, 258, 278, 394, 363, 434, 209, 308, 50, 446, 108, 137, 404, 135, 153, 400, 217, 57, 77, 32, 219, 138, 76, 111, 249, 490, 459, 384, 300, 105, 6, 140, 472, 157, 65, 246, 255, 473, 301, 103, 316, 323, 230, 207, 170, 201, 142, 106, 482, 39, 407, 468, 40, 374, 241, 458, 409, 320, 190, 121, 451, 75, 460, 269, 371, 131, 17, 470, 274, 463, 18, 396, 174, 98, 14, 303, 325, 471, 243, 266, 183, 256, 99, 430, 102, 133, 52, 221, 393, 346, 359, 224, 445, 60, 413, 56, 88, 177, 419, 454, 114, 74, 192, 186, 196, 182, 466, 498, 312, 324, 194, 47, 73, 448, 37, 158, 38, 152, 327, 289, 62, 358, 118, 20, 270, 369, 318, 215, 497, 440, 240, 146, 283, 231, 494, 2, 134, 7, 286, 296, 155, 166, 188, 383, 175, 328, 117, 124, 139, 237, 107, 479, 59, 410, 332, 420, 48, 349, 347, 178, 408, 163, 293, 3, 321, 338, 45, 199, 248, 220, 49, 348, 425, 382, 372, 475, 304, 234, 457, 13, 481, 5, 453, 319, 202, 352, 354, 185, 168, 260, 261, 127, 331, 334, 200, 250, 437, 235, 431, 81, 72, 276, 387, 380, 96, 405, 341, 263, 343, 310, 42, 367, 22, 309, 148, 398, 222, 43, 416, 214, 8, 113, 205, 417, 386, 15, 377, 143, 244, 83, 421, 181, 245, 25, 412, 119, 116, 122, 58, 179, 423, 356, 84, 322, 195, 375, 70, 159, 91, 298, 428, 239, 160, 162, 465, 455, 339, 262, 467, 397, 232, 92 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 0.56", "11 0.37", "12 0.37", "13 0.06", "14 0.3", "15 0.3", "17 0.57", "19 0.1", "2 -0.57", "20 0.57", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.45", "3 -0.57", "4 -0.96", "46 0.15", "47 0.37", "48 0.37", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "6 -0.66", "7 -0.8", "8 0.5", "9 0.5" } }, { 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 { 74, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 cation", "1 7 donor", "6 19 21 22 23 24 25 rings", "6 4 5 8 9 11 12 rings", "6 6 13 14 15 16 18 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }