PC-Compounds ::= { { id { id cid 91779 }, 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 }, element { s, s, o, o, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 19, 20, 20, 21, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 3, 4, 15, 16, 5, 6, 11, 17, 22, 24, 27, 25, 28, 17, 21, 22, 36, 22, 23, 38, 23, 24, 23, 25, 17, 18, 19, 29, 30, 20, 31, 32, 33, 34, 21, 35, 37, 26, 26, 39, 40, 41, 42, 43, 44, 45 }, order { double, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, 44, 45 }, conformers { { x { { 49717, 10, -4 }, { 19226, 10, -4 }, { 5931, 10, -3 }, { 42949, 10, -4 }, { 26672, 10, -4 }, { 1891, 10, -3 }, { -671, 10, -3 }, { -48209, 10, -4 }, { -65527, 10, -4 }, { 15413, 10, -4 }, { 3085, 10, -4 }, { -19926, 10, -4 }, { -33994, 10, -4 }, { -42798, 10, -4 }, { 37745, 10, -4 }, { 58093, 10, -4 }, { 24955, 10, -4 }, { 40949, 10, -4 }, { 68972, 10, -4 }, { 31401, 10, -4 }, { 18894, 10, -4 }, { -8091, 10, -4 }, { -32955, 10, -4 }, { -46555, 10, -4 }, { -55089, 10, -4 }, { -57592, 10, -4 }, { -36486, 10, -4 }, { -6236, 10, -3 }, { 62419, 10, -4 }, { 5077, 10, -3 }, { 50825, 10, -4 }, { 64848, 10, -4 }, { 76443, 10, -4 }, { 74075, 10, -4 }, { 33678, 10, -4 }, { 1233, 10, -4 }, { 11093, 10, -4 }, { -19404, 10, -4 }, { -67566, 10, -4 }, { -39444, 10, -4 }, { -29391, 10, -4 }, { -31802, 10, -4 }, { -58038, 10, -4 }, { -55632, 10, -4 }, { -71664, 10, -4 } }, y { { -3442, 10, -4 }, { 8668, 10, -4 }, { -14237, 10, -4 }, { -198, 10, -3 }, { 21089, 10, -4 }, { -1074, 10, -4 }, { -8056, 10, -4 }, { -26567, 10, -4 }, { 15139, 10, -4 }, { -136, 10, -4 }, { 12527, 10, -4 }, { 9865, 10, -4 }, { -8525, 10, -4 }, { 12676, 10, -4 }, { -4582, 10, -4 }, { 11922, 10, -4 }, { 551, 10, -4 }, { -10825, 10, -4 }, { 14533, 10, -4 }, { -11728, 10, -4 }, { -6275, 10, -4 }, { 3585, 10, -4 }, { 437, 10, -3 }, { -1344, 10, -3 }, { 711, 10, -3 }, { -602, 10, -3 }, { -3373, 10, -3 }, { 28582, 10, -4 }, { 11263, 10, -4 }, { 20011, 10, -4 }, { -14986, 10, -4 }, { 15202, 10, -4 }, { 6532, 10, -4 }, { 23956, 10, -4 }, { -16533, 10, -4 }, { 22241, 10, -4 }, { -6712, 10, -4 }, { 19638, 10, -4 }, { -10229, 10, -4 }, { -43956, 10, -4 }, { -34226, 10, -4 }, { -29289, 10, -4 }, { 33893, 10, -4 }, { 28957, 10, -4 }, { 33636, 10, -4 } }, z { { -5169, 10, -4 }, { -8248, 10, -4 }, { -327, 10, -3 }, { -17991, 10, -4 }, { -10014, 10, -4 }, { -19096, 10, -4 }, { -8432, 10, -4 }, { -7913, 10, -4 }, { 6502, 10, -4 }, { 15589, 10, -4 }, { -3903, 10, -4 }, { -1402, 10, -4 }, { -472, 10, -3 }, { 261, 10, -3 }, { 7463, 10, -4 }, { -1965, 10, -4 }, { 6036, 10, -4 }, { 19469, 10, -4 }, { -12142, 10, -4 }, { 29536, 10, -4 }, { 2712, 10, -3 }, { -4878, 10, -4 }, { -1156, 10, -4 }, { -4373, 10, -4 }, { 2732, 10, -4 }, { -691, 10, -4 }, { -11618, 10, -4 }, { 9921, 10, -4 }, { 8067, 10, -4 }, { -2096, 10, -4 }, { 21236, 10, -4 }, { -2226, 10, -3 }, { -12105, 10, -4 }, { -9923, 10, -4 }, { 38982, 10, -4 }, { -1106, 10, -4 }, { 34649, 10, -4 }, { 1339, 10, -4 }, { -502, 10, -4 }, { -14141, 10, -4 }, { -3289, 10, -4 }, { -20466, 10, -4 }, { 1373, 10, -4 }, { 18554, 10, -4 }, { 12676, 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 "0001668300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 583713, 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 { 5594, 10, -2 } }, { 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 17989199361416537387", "10673678 19 17630892801833944776", "10763959 59 15626503878215721632", "11045977 3 17275098440617932851", "11135926 11 16877656868761540378", "11545043 162 17632294605579996939", "11796584 16 18060422395800695662", "12236239 1 18334014982004136084", "12403259 415 17132109173596630387", "12596602 18 18408605872481473864", "12616971 3 17821999879222899515", "12788726 201 18189616051446701801", "13782708 43 16916778652055956271", "14840074 17 17530963566735585135", "15183329 4 18333726910537686885", "15348495 7 17560792273356246787", "15537594 2 17894347765889669147", "16994733 274 18270116950578978912", "18681886 176 18271525415750715668", "19319366 153 17095516310465921146", "20511986 3 18113606889922124509", "20554085 129 17916012470796136233", "20645477 70 15791728581501043760", "21033648 29 17203314620458710483", "21315763 178 17894347778379016629", "21521721 280 17240773912782481884", "21623969 137 15574432124389546910", "21792961 116 16343436007929372004", "220451 1 18260829293256977345", "22224240 67 17240762934940992708", "23516275 137 18119552975675454826", "23522609 53 18115610182775745381", "23559900 14 17988925591416080705", "24771293 8 18042403698709913388", "314194 84 17385996239477353587", "351380 3 18040991830604064275", "4073 2 18188778386836609264", "4340502 62 16805326600371949392", "508706 21 17632003269474790079", "5104073 3 18409730703410913105", "5265222 85 17773318044563097982", "5758199 1 17749113322548866828", "602551 16 18200584899640993627", "70251023 43 17534058572220127514" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51794, 10, -2 }, { 1789, 10, -2 }, { 24, 10, -1 }, { 199, 10, -2 }, { 808, 10, -2 }, { 58, 10, -2 }, { 127, 10, -2 }, { -391, 10, -2 }, { -98, 10, -2 }, { 336, 10, -2 }, { -33, 10, -2 }, { -228, 10, -2 }, { 87, 10, -2 }, { -408, 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 { 1063438, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2982, 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, 70, 89, 100, 33, 59, 87, 36, 30, 69, 96, 66, 78, 23, 102, 47, 35, 129, 60, 121, 114, 50, 81, 95, 93, 55, 118, 41, 67, 5, 126, 19, 58, 27, 53, 123, 56, 110, 94, 3, 85, 117, 92, 21, 74, 37, 125, 39, 82, 111, 77, 130, 98, 112, 84, 34, 15, 105, 113, 20, 131, 64, 103, 68, 57, 122, 72, 107, 119, 101, 86, 31, 115, 14, 52, 6, 108, 90, 9, 99, 48, 7, 29, 49, 12, 76, 11, 104, 128, 63, 42, 79, 43, 16, 26, 120, 46, 124, 62, 40, 80, 106, 132, 83, 18, 54, 44, 65, 4, 17, 61, 32, 2, 45, 28, 116, 25, 51, 91, 71, 88, 10, 8, 97, 24, 22, 38, 13, 75, 73, 109, 127 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 1.2", "10 -0.62", "11 -0.79", "12 -0.55", "13 -0.62", "14 -0.62", "15 -0.01", "16 0.11", "17 0.3", "18 -0.15", "2 1.45", "20 -0.15", "21 0.16", "22 0.87", "23 0.74", "24 0.39", "25 0.39", "26 -0.15", "27 0.28", "28 0.28", "3 -0.65", "31 0.15", "35 0.15", "36 0.42", "37 0.15", "38 0.37", "39 0.15", "4 -0.65", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.36", "9 -0.36" } }, { 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 { 9, 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 { "11", "1 10 acceptor", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "6 10 15 17 18 20 21 rings", "6 13 14 23 24 25 26 rings" } } }, count { heavy-atom 28, 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 5 } } }