PC-Compounds ::= { { id { id cid 2930528 }, 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 }, element { o, o, o, o, o, o, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 17, 17, 18, 18, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 29 }, aid2 { 16, 41, 16, 21, 22, 21, 28, 29, 28, 10, 15, 37, 9, 10, 11, 30, 12, 13, 31, 16, 32, 14, 33, 34, 15, 17, 14, 35, 36, 18, 19, 38, 20, 39, 20, 21, 40, 23, 24, 25, 28, 26, 42, 27, 43, 27, 44, 45, 46, 47, 48 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 30, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 8, bottom 16, below 32, parity any, 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 }, conformers { { x { { -68248, 10, -4 }, { -63234, 10, -4 }, { 25352, 10, -4 }, { 20506, 10, -4 }, { 46512, 10, -4 }, { 3092, 10, -3 }, { -3704, 10, -3 }, { -44674, 10, -4 }, { -30045, 10, -4 }, { -45767, 10, -4 }, { -50263, 10, -4 }, { -19945, 10, -4 }, { -30997, 10, -4 }, { -41988, 10, -4 }, { -23884, 10, -4 }, { -59788, 10, -4 }, { -6464, 10, -4 }, { -14334, 10, -4 }, { 2926, 10, -4 }, { -1027, 10, -4 }, { 16809, 10, -4 }, { 38899, 10, -4 }, { 46232, 10, -4 }, { 44401, 10, -4 }, { 59738, 10, -4 }, { 57907, 10, -4 }, { 65575, 10, -4 }, { 40337, 10, -4 }, { 41584, 10, -4 }, { -50263, 10, -4 }, { -27471, 10, -4 }, { -42916, 10, -4 }, { -48969, 10, -4 }, { -60879, 10, -4 }, { -23543, 10, -4 }, { -44474, 10, -4 }, { -39122, 10, -4 }, { -3373, 10, -4 }, { -17214, 10, -4 }, { 5983, 10, -4 }, { -77511, 10, -4 }, { 38441, 10, -4 }, { 66021, 10, -4 }, { 62454, 10, -4 }, { 76099, 10, -4 }, { 42773, 10, -4 }, { 47457, 10, -4 }, { 31087, 10, -4 } }, y { { -11959, 10, -4 }, { 8141, 10, -4 }, { 8633, 10, -4 }, { 5603, 10, -4 }, { -25717, 10, -4 }, { -17108, 10, -4 }, { 5314, 10, -4 }, { -71, 10, -2 }, { -8972, 10, -4 }, { -5253, 10, -4 }, { 4407, 10, -4 }, { -1234, 10, -4 }, { -4008, 10, -4 }, { 3314, 10, -4 }, { 5614, 10, -4 }, { -2021, 10, -4 }, { -93, 10, -3 }, { 13181, 10, -4 }, { 6434, 10, -4 }, { 13564, 10, -4 }, { 6739, 10, -4 }, { 9033, 10, -4 }, { -2626, 10, -4 }, { 21285, 10, -4 }, { -2012, 10, -4 }, { 219, 10, -2 }, { 10252, 10, -4 }, { -15531, 10, -4 }, { -38944, 10, -4 }, { -1617, 10, -3 }, { -19628, 10, -4 }, { -14531, 10, -4 }, { 14271, 10, -4 }, { 286, 10, -3 }, { -5971, 10, -4 }, { 8068, 10, -4 }, { 9888, 10, -4 }, { -6478, 10, -4 }, { 18768, 10, -4 }, { 19583, 10, -4 }, { -10023, 10, -4 }, { 30357, 10, -4 }, { -1088, 10, -3 }, { 3145, 10, -3 }, { 10739, 10, -4 }, { -41558, 10, -4 }, { -45909, 10, -4 }, { -39654, 10, -4 } }, z { { 8575, 10, -4 }, { 18084, 10, -4 }, { 6358, 10, -4 }, { -16249, 10, -4 }, { -653, 10, -4 }, { 13931, 10, -4 }, { 12848, 10, -4 }, { -6939, 10, -4 }, { -11651, 10, -4 }, { 8169, 10, -4 }, { -15542, 10, -4 }, { -3392, 10, -4 }, { -25829, 10, -4 }, { -27906, 10, -4 }, { 8285, 10, -4 }, { 12238, 10, -4 }, { -737, 10, -3 }, { 15262, 10, -4 }, { -168, 10, -4 }, { 11094, 10, -4 }, { -4481, 10, -4 }, { 2952, 10, -4 }, { 2783, 10, -4 }, { -144, 10, -4 }, { -651, 10, -4 }, { -3578, 10, -4 }, { -3831, 10, -4 }, { 6065, 10, -4 }, { 1738, 10, -4 }, { -9756, 10, -4 }, { -11379, 10, -4 }, { 13304, 10, -4 }, { -10971, 10, -4 }, { -17703, 10, -4 }, { -3341, 10, -3 }, { -37281, 10, -4 }, { 21655, 10, -4 }, { -16207, 10, -4 }, { 24144, 10, -4 }, { 16816, 10, -4 }, { 11155, 10, -4 }, { 61, 10, -4 }, { -808, 10, -4 }, { -6044, 10, -4 }, { -6473, 10, -4 }, { 12294, 10, -4 }, { -4303, 10, -4 }, { -1263, 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 "002CB76000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 986186, 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 { 56107, 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 { "10319926 262 14836400341597278607", "11089746 13 10952056640778700907", "11135926 11 18411412934742287366", "12107183 9 17694511347305859576", "12236239 1 18201723976312074752", "12422481 6 17631457757045969831", "12616971 3 18131628976127491702", "12633257 1 16415476056297668267", "12730499 353 18040151830054496250", "12788726 201 17417823806919510408", "13533116 47 18413110541719147114", "13782708 43 17023190439764060939", "14294032 229 13335555910501416247", "14840074 17 18273213105763815423", "15183329 4 17703784825890458429", "15250474 111 18131340900256117494", "15419008 47 17167858707510989253", "15537594 2 18060137652195357034", "17349148 13 17489581285775390908", "17844677 252 16660363683819030893", "17857418 61 17917700293304491830", "18222031 100 16773501265869934948", "18681886 176 16271923878864399392", "20511986 3 17989196066828708352", "20554085 129 15123227655782923939", "20645477 70 18259980449533615090", "21033648 29 17677315238429097948", "21315763 178 17989483030994649784", "21421861 104 18059862710075062870", "21623969 137 18113618993150676602", "220451 1 18131350825450180486", "22061861 79 18114176415428258494", "2303208 19 17603586296543190275", "23522609 53 17702124618645417688", "23559900 14 18268140028228781704", "34797466 226 16805615780097950550", "4073 2 18266184009637531442", "4098825 35 18260824878685082301", "4340502 62 18187646942527920666", "46194498 28 17095530625153704734", "5283173 99 16733252474551712716", "59755656 520 18340208587159927871", "7226269 152 16559038186130738233" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55661, 10, -2 }, { 1751, 10, -2 }, { 226, 10, -2 }, { 186, 10, -2 }, { 17, 10, -2 }, { 214, 10, -2 }, { 93, 10, -2 }, { 72, 10, -2 }, { -137, 10, -2 }, { 503, 10, -2 }, { -46, 10, -2 }, { -365, 10, -2 }, { -13, 10, -2 }, { -125, 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 { 1231053, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 296, 10, 0 } } } } }, 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, 781, 634, 46, 658, 507, 783, 542, 307, 136, 389, 154, 811, 144, 408, 113, 742, 544, 610, 110, 418, 291, 186, 923, 178, 52, 214, 832, 224, 815, 912, 102, 242, 657, 456, 227, 3, 490, 746, 275, 934, 743, 393, 120, 821, 61, 534, 296, 471, 93, 619, 196, 491, 138, 112, 281, 873, 949, 388, 38, 258, 298, 7, 638, 477, 617, 502, 732, 439, 84, 299, 367, 566, 167, 645, 417, 688, 762, 277, 434, 217, 244, 151, 322, 692, 170, 939, 134, 116, 482, 828, 487, 169, 289, 452, 174, 932, 465, 245, 219, 96, 42, 11, 127, 763, 30, 441, 5, 181, 123, 197, 237, 247, 73, 9, 380, 18, 708, 694, 577, 533, 192, 361, 463, 158, 573, 768, 305, 526, 233, 403, 15, 80, 401, 816, 179, 448, 753, 749, 628, 702, 621, 603, 671, 517, 49, 173, 248, 582, 427, 770, 316, 10, 351, 798, 741, 20, 440, 442, 423, 751, 272, 6, 410, 681, 226, 565, 503, 13, 459, 675, 268, 698, 67, 2, 273, 370, 53, 740, 263, 238, 464, 733, 32, 92, 806, 738, 656, 747, 91, 581, 63, 286, 796, 176, 265, 812, 314, 17, 60, 4, 241, 791, 295, 209, 140, 21, 347, 124, 447, 331, 715, 77, 34, 223, 71, 99, 148, 454, 25, 499, 163, 222, 135, 16, 145, 387, 232, 578, 545, 819, 301, 164, 65, 14, 104, 346, 27, 336, 51, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.65", "10 0.43", "11 0.14", "12 -0.14", "13 -0.29", "14 -0.29", "15 0.1", "16 0.66", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 0.63", "22 0.08", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.63", "29 0.28", "3 -0.23", "35 0.15", "36 0.15", "37 0.4", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.5", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.43", "6 -0.57", "7 -0.87", "9 0.28" } }, { 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 { 66, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "3 1 2 16 anion", "5 8 9 11 13 14 rings", "6 12 15 17 18 19 20 rings", "6 22 23 24 25 26 27 rings", "6 7 8 9 10 12 15 rings" } } }, count { heavy-atom 29, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }