PC-Compounds ::= { { id { id cid 3893 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 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 }, aid2 { 14, 38, 14, 4, 5, 15, 16, 6, 17, 18, 7, 19, 20, 8, 21, 22, 9, 23, 24, 10, 25, 26, 11, 27, 28, 12, 29, 30, 13, 31, 32, 14, 33, 34, 35, 36, 37 }, 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, 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 }, conformers { { x { { -70213, 10, -4 }, { -59285, 10, -4 }, { 16986, 10, -4 }, { 4623, 10, -4 }, { 29876, 10, -4 }, { -8577, 10, -4 }, { 42232, 10, -4 }, { -20943, 10, -4 }, { 55433, 10, -4 }, { -33834, 10, -4 }, { 68157, 10, -4 }, { -46367, 10, -4 }, { 80955, 10, -4 }, { -59042, 10, -4 }, { 16789, 10, -4 }, { 16747, 10, -4 }, { 4974, 10, -4 }, { 486, 10, -3 }, { 2996, 10, -3 }, { 30228, 10, -4 }, { -8876, 10, -4 }, { -8866, 10, -4 }, { 41726, 10, -4 }, { 42189, 10, -4 }, { -2071, 10, -3 }, { -20782, 10, -4 }, { 55634, 10, -4 }, { 55611, 10, -4 }, { -33863, 10, -4 }, { -34023, 10, -4 }, { 67964, 10, -4 }, { 68287, 10, -4 }, { -46185, 10, -4 }, { -46699, 10, -4 }, { 81657, 10, -4 }, { 81327, 10, -4 }, { 89696, 10, -4 }, { -78388, 10, -4 } }, y { { 6218, 10, -4 }, { -13708, 10, -4 }, { -3981, 10, -4 }, { 5029, 10, -4 }, { 4275, 10, -4 }, { -2736, 10, -4 }, { -4748, 10, -4 }, { 6286, 10, -4 }, { 2988, 10, -4 }, { -1996, 10, -4 }, { -5481, 10, -4 }, { 6695, 10, -4 }, { 2632, 10, -4 }, { -1474, 10, -4 }, { -10103, 10, -4 }, { -10856, 10, -4 }, { 11286, 10, -4 }, { 11842, 10, -4 }, { 10554, 10, -4 }, { 11002, 10, -4 }, { -9432, 10, -4 }, { -9112, 10, -4 }, { -11663, 10, -4 }, { -10899, 10, -4 }, { 12997, 10, -4 }, { 12574, 10, -4 }, { 10347, 10, -4 }, { 8734, 10, -4 }, { -8906, 10, -4 }, { -821, 10, -3 }, { -13046, 10, -4 }, { -10886, 10, -4 }, { 1298, 10, -3 }, { 13151, 10, -4 }, { 10084, 10, -4 }, { 7853, 10, -4 }, { -392, 10, -3 }, { 803, 10, -4 } }, z { { 28, 10, -3 }, { 651, 10, -4 }, { -603, 10, -4 }, { -216, 10, -4 }, { -211, 10, -4 }, { -357, 10, -4 }, { -217, 10, -4 }, { -22, 10, -3 }, { 482, 10, -4 }, { -486, 10, -4 }, { -339, 10, -4 }, { -16, 10, -4 }, { 932, 10, -4 }, { 321, 10, -4 }, { -9699, 10, -4 }, { 7938, 10, -4 }, { 8789, 10, -4 }, { -8813, 10, -4 }, { 878, 10, -3 }, { -8865, 10, -4 }, { 8329, 10, -4 }, { -928, 10, -3 }, { 8284, 10, -4 }, { -9301, 10, -4 }, { -8889, 10, -4 }, { 8762, 10, -4 }, { -7658, 10, -4 }, { 9831, 10, -4 }, { 8041, 10, -4 }, { -9529, 10, -4 }, { 7594, 10, -4 }, { -9877, 10, -4 }, { 8957, 10, -4 }, { -8861, 10, -4 }, { -7054, 10, -4 }, { 10546, 10, -4 }, { 268, 10, -4 }, { 528, 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 "00000F3500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -5769, 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 { 20355, 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 { "10968037 39 18260829302305886839", "11315181 36 18272655658159430793", "12091667 2 17385443215926504197", "13533116 47 16805591539714184040", "14123256 10 14490190505473151164", "1420 363 18060423516486057062", "14251764 18 18260828202942043170", "14251764 46 18410855460128161804", "15716309 27 18342174466362593534", "17834076 25 18409167710201505804", "18006028 8 17918273147321005840", "21130983 4 13254793556104886498", "22224240 67 17774997999493584198", "23035841 295 18333167271534701610", "23402539 116 18334573551839677173", "23521765 1 18341894091261364460", "33532 11 18261952952220247914", "33684 2 18410572877055163528", "42788 4 18410856559845641332", "57583515 80 17603307055144451193", "59755656 520 17530961414640654067", "8209 1 18410573985151457645" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27637, 10, -2 }, { 233, 10, -1 }, { 89, 10, -2 }, { 61, 10, -2 }, { 938, 10, -2 }, { 1, 10, -1 }, { 0, 10, 0 }, { 84, 10, -2 }, { -65, 10, -2 }, { -6, 10, -1 }, { -1, 10, -2 }, { 9, 10, -2 }, { -1, 10, -2 }, { 6, 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 { 499671, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1772, 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, 655, 321, 188, 540, 739, 3, 659, 4, 262, 49, 276, 17, 638, 149, 134, 509, 642, 203, 775, 637, 106, 14, 18, 827, 339, 61, 844, 668, 137, 79, 37, 709, 374, 119, 10, 438, 123, 432, 171, 841, 481, 368, 415, 67, 47, 265, 29, 174, 183, 820, 805, 313, 68, 63, 247, 30, 730, 671, 595, 393, 213, 27, 195, 2, 684, 286, 829, 245, 72, 439, 279, 13, 44, 473, 838, 543, 216, 200, 757, 6, 249, 92, 50, 525, 794, 320, 828, 52, 796, 266, 376, 251, 31, 373, 280, 645, 306, 40, 346, 611, 521, 75, 735, 147, 277, 597, 38, 688, 221, 409, 42, 26, 812, 181, 741, 387, 219, 717, 782, 193, 550, 410, 416, 678, 624, 285, 242, 351, 384, 489, 568, 494, 557, 344, 572, 256, 791 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.65", "12 0.06", "14 0.66", "2 -0.57", "38 0.5" } }, { 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 { 1, 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 { "4", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "3 1 2 14 anion" } } }, count { heavy-atom 14, 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 1 } } }