PC-Compounds ::= { { id { id cid 56996911 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { f, f, f, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 6, 7, 8, 5, 9, 6, 7, 11, 8, 12, 13, 14, 15, 16, 10, 17, 18, 19, 20, 21 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 7, below 11, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 12, 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 }, conformers { { x { { -15666, 10, -4 }, { 19689, 10, -4 }, { -33435, 10, -4 }, { 7512, 10, -4 }, { 1506, 10, -4 }, { -13543, 10, -4 }, { 7926, 10, -4 }, { -20183, 10, -4 }, { 20157, 10, -4 }, { 26037, 10, -4 }, { 3104, 10, -4 }, { -1847, 10, -3 }, { 1729, 10, -4 }, { 1015, 10, -3 }, { -16196, 10, -4 }, { -19224, 10, -4 }, { 19024, 10, -4 }, { 27113, 10, -4 }, { 27205, 10, -4 }, { 19374, 10, -4 }, { 35796, 10, -4 } }, y { { 5687, 10, -4 }, { 19709, 10, -4 }, { -7419, 10, -4 }, { -6392, 10, -4 }, { 4997, 10, -4 }, { 4697, 10, -4 }, { 17542, 10, -4 }, { -8096, 10, -4 }, { -9295, 10, -4 }, { -2143, 10, -3 }, { 4615, 10, -4 }, { 13331, 10, -4 }, { 26397, 10, -4 }, { 16608, 10, -4 }, { -16894, 10, -4 }, { -9421, 10, -4 }, { -11376, 10, -4 }, { -971, 10, -4 }, { -19592, 10, -4 }, { -30057, 10, -4 }, { -23984, 10, -4 } }, z { { 12424, 10, -4 }, { -4408, 10, -4 }, { -2706, 10, -4 }, { 2534, 10, -4 }, { -3603, 10, -4 }, { -1024, 10, -4 }, { 2109, 10, -4 }, { -5765, 10, -4 }, { -322, 10, -3 }, { 366, 10, -3 }, { -14459, 10, -4 }, { -5618, 10, -4 }, { 432, 10, -4 }, { 1278, 10, -3 }, { -643, 10, -4 }, { -16576, 10, -4 }, { -13919, 10, -4 }, { -1903, 10, -4 }, { 14392, 10, -4 }, { 2618, 10, -4 }, { -565, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0365B42F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 98275, 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 { 5074, 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 { "14128692 85 18342459222847214686", "19021347 11 18266175213639279012", "20645477 70 18338226172370102951", "20653091 64 18413392037938325568", "21040471 1 17689712391035330060", "23552333 60 18202005485806480505", "23552423 10 18410856598458025701", "23552449 11 18261940921003352251", "528862 383 18338227275648546950" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 1781, 10, -1 }, { 395, 10, -2 }, { 205, 10, -2 }, { 8, 10, -1 }, { 8, 10, -1 }, { 63, 10, -2 }, { -11, 10, -2 }, { -256, 10, -2 }, { 4, 10, -2 }, { -143, 10, -2 }, { 4, 10, -2 }, { 15, 10, -2 }, { 3, 10, -2 }, { -48, 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 { 329705, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1125, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 161, 236, 114, 225, 174, 105, 144, 234, 148, 249, 252, 253, 244, 187, 113, 98, 230, 119, 221, 235, 157, 92, 91, 21, 125, 61, 64, 103, 95, 43, 139, 94, 77, 248, 54, 57, 122, 220, 201, 59, 169, 117, 115, 67, 76, 219, 99, 124, 227, 180, 245, 138, 36, 69, 154, 167, 251, 226, 151, 229, 50, 228, 199, 111, 110, 82, 203, 189, 240, 207, 29, 83, 101, 177, 3, 191, 136, 7, 71, 53, 4, 70, 133, 140, 243, 121, 129, 186, 24, 238, 85, 149, 27, 233, 197, 2, 51, 163, 97, 20, 112, 210, 31, 142, 241, 208, 143, 231, 211, 12, 81, 152, 60, 90, 108, 62, 190, 172, 181, 123, 128, 6, 164, 38, 214, 34, 84, 232, 102, 120, 146, 104, 204, 41, 159, 175, 26, 80, 242, 126, 247, 196, 246, 88, 132, 109, 17, 86, 150, 18, 179, 55, 135, 171, 8, 212, 162, 155, 5, 216, 153, 130, 58, 47, 160, 56, 165, 107, 32, 93, 224, 73, 237, 194, 16, 39, 184, 42, 158, 19, 147, 37, 40, 168, 205, 206, 10, 89, 213, 239, 193, 250, 30, 96, 131, 44, 25, 118, 170, 182, 11, 87, 200, 52, 127, 116, 176, 75, 223, 202, 49, 156, 215, 22, 106, 33, 185, 63, 188, 35, 173, 15, 198, 218, 9, 145, 209, 66, 217, 192, 72, 46, 178, 74, 48, 68, 65, 79, 137, 23, 166, 13, 134, 222, 28, 78, 14, 100, 141, 183, 195, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.34", "2 -0.34", "3 -0.34", "4 -0.56", "5 0.28", "6 0.34", "7 0.34", "8 0.34", "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 { 5, 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 { "1", "1 4 acceptor" } } }, count { heavy-atom 10, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }