PC-Compounds ::= { { id { id cid 8175 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 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 }, aid2 { 11, 3, 4, 12, 13, 5, 14, 15, 6, 16, 17, 7, 18, 19, 8, 20, 21, 9, 22, 23, 10, 24, 25, 11, 26, 27, 28, 29, 30, 31 }, order { 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 } }, 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 }, conformers { { x { { 53068, 10, -4 }, { -11869, 10, -4 }, { 1257, 10, -4 }, { -23961, 10, -4 }, { 1335, 10, -3 }, { -37374, 10, -4 }, { 26763, 10, -4 }, { -49469, 10, -4 }, { 38809, 10, -4 }, { -62512, 10, -4 }, { 51938, 10, -4 }, { -12414, 10, -4 }, { -12143, 10, -4 }, { 1626, 10, -4 }, { 1704, 10, -4 }, { -23247, 10, -4 }, { -23704, 10, -4 }, { 12922, 10, -4 }, { 12807, 10, -4 }, { -37828, 10, -4 }, { -37878, 10, -4 }, { 27013, 10, -4 }, { 27506, 10, -4 }, { -49365, 10, -4 }, { -4892, 10, -3 }, { 38858, 10, -4 }, { 38437, 10, -4 }, { -71036, 10, -4 }, { -63502, 10, -4 }, { -63043, 10, -4 }, { 60906, 10, -4 } }, y { { 1117, 10, -3 }, { -5016, 10, -4 }, { 287, 10, -3 }, { 4349, 10, -4 }, { -6507, 10, -4 }, { -3036, 10, -4 }, { 866, 10, -4 }, { 6316, 10, -4 }, { -8489, 10, -4 }, { -1498, 10, -4 }, { -1024, 10, -4 }, { -11193, 10, -4 }, { -11822, 10, -4 }, { 9547, 10, -4 }, { 9179, 10, -4 }, { 10709, 10, -4 }, { 11041, 10, -4 }, { -12785, 10, -4 }, { -13276, 10, -4 }, { -9393, 10, -4 }, { -9736, 10, -4 }, { 7529, 10, -4 }, { 7332, 10, -4 }, { 12697, 10, -4 }, { 12918, 10, -4 }, { -15131, 10, -4 }, { -14681, 10, -4 }, { 5367, 10, -4 }, { -8012, 10, -4 }, { -7709, 10, -4 }, { -7425, 10, -4 } }, z { { 194, 10, -4 }, { 347, 10, -4 }, { 256, 10, -4 }, { -204, 10, -4 }, { 484, 10, -4 }, { -442, 10, -4 }, { 169, 10, -4 }, { -246, 10, -4 }, { -332, 10, -4 }, { 231, 10, -4 }, { -457, 10, -4 }, { 9392, 10, -4 }, { -8248, 10, -4 }, { 8946, 10, -4 }, { -8703, 10, -4 }, { -9115, 10, -4 }, { 8487, 10, -4 }, { 947, 10, -3 }, { -8135, 10, -4 }, { -9371, 10, -4 }, { 8233, 10, -4 }, { -855, 10, -3 }, { 9005, 10, -4 }, { -9157, 10, -4 }, { 8487, 10, -4 }, { 8374, 10, -4 }, { -9358, 10, -4 }, { 336, 10, -4 }, { -851, 10, -3 }, { 923, 10, -3 }, { -1116, 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 "00001FEF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -2376, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 10148, 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 { "11287383 113 18261114096833355554", "114248 4 18410573980861758603", "12815109 37 18113337505278183053", "13533116 47 17240755139311269442", "14123238 8 18411138030326807695", "1420 363 18260272945143206243", "14251718 22 18411699894128367227", "14251732 16 18336548325772335259", "15242439 84 13398627260070765071", "17834072 33 18059852895726280845", "17834076 25 17632577145296873918", "187816 3 15769776857891558579", "20645477 70 18201442407453063662", "20719005 15 18410573972282431975", "20767249 13 11386368140571321779", "20767249 213 18260550038794248005", "220451 1 16559031584539300247", "22896161 15 18338516443296936335", "23402539 116 18408880746320024631", "366044 4 18260830397433325059", "42788 4 18410573976672286349", "4463277 17 18412826872156644097", "59345606 91 18412543210492745681", "8209 1 18410856559639796103" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22051, 10, -2 }, { 1513, 10, -2 }, { 89, 10, -2 }, { 61, 10, -2 }, { 393, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { 159, 10, -2 }, { 13, 10, -2 }, { -49, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { -1, 10, -2 }, { 2, 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 { 391272, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1433, 10, -1 } } } } }, 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, 143, 4, 126, 62, 144, 21, 168, 19, 155, 67, 165, 9, 53, 55, 42, 105, 2, 139, 23, 3, 114, 163, 41, 81, 145, 18, 121, 43, 80, 5, 176, 120, 51, 141, 68, 150, 61, 159, 123, 115, 173, 102, 16, 66, 8, 79, 10, 28, 169, 162, 86, 47, 135, 75, 25, 156, 7, 142, 124, 17, 52, 74, 177, 87, 84, 122, 152, 56, 65, 160, 118, 132, 31, 14, 24, 101, 175, 103, 27, 94, 45, 46, 59, 35, 171, 104, 58, 32, 172, 164, 117, 111, 91, 158, 22, 26, 147, 73, 40, 39, 167, 48, 49, 113, 134, 95, 60, 166, 137, 63, 37, 82, 69, 148, 136, 30, 78, 106, 119, 34, 151, 85, 107, 99, 13, 129, 100, 88, 11, 96, 149, 64, 146, 112, 54, 29, 38, 76, 15, 154, 97, 36, 131, 33, 12, 170, 110, 161, 109, 108, 57, 20, 157, 6, 44, 133, 98, 77, 125, 128, 70, 138, 50, 174, 71, 93, 153, 83, 90, 72, 127, 89, 140, 116, 130, 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 { "4", "1 -0.57", "11 0.45", "31 0.06", "9 0.06" } }, { 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 { 8, 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 { "2", "1 1 acceptor", "1 10 hydrophobe" } } }, count { heavy-atom 11, 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 2 } } }