PC-Compounds ::= { { id { id cid 25670 }, 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 }, element { s, s, s, p, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 7, 11, 4, 11, 4, 5, 6, 12, 13, 8, 9, 10, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 14, 27, 28, 15, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, 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 } }, 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 }, conformers { { x { { -27292, 10, -4 }, { 2085, 10, -4 }, { 36715, 10, -4 }, { 20394, 10, -4 }, { 21315, 10, -4 }, { 17662, 10, -4 }, { -37163, 10, -4 }, { -33166, 10, -4 }, { -51953, 10, -4 }, { -34426, 10, -4 }, { -10829, 10, -4 }, { 23675, 10, -4 }, { 27037, 10, -4 }, { 24041, 10, -4 }, { 21904, 10, -4 }, { -33376, 10, -4 }, { -40255, 10, -4 }, { -23346, 10, -4 }, { -55057, 10, -4 }, { -54167, 10, -4 }, { -58323, 10, -4 }, { -24573, 10, -4 }, { -41637, 10, -4 }, { -35544, 10, -4 }, { -8737, 10, -4 }, { -9669, 10, -4 }, { 33233, 10, -4 }, { 15692, 10, -4 }, { 36686, 10, -4 }, { 28341, 10, -4 }, { 25846, 10, -4 }, { 1458, 10, -3 }, { 31919, 10, -4 }, { 28899, 10, -4 }, { 12175, 10, -4 }, { 20441, 10, -4 } }, y { { -4584, 10, -4 }, { -5059, 10, -4 }, { -456, 10, -4 }, { -171, 10, -4 }, { -9418, 10, -4 }, { 14419, 10, -4 }, { 404, 10, -4 }, { -8254, 10, -4 }, { -1693, 10, -4 }, { 1518, 10, -3 }, { -1131, 10, -4 }, { -23356, 10, -4 }, { 20029, 10, -4 }, { -29374, 10, -4 }, { 33465, 10, -4 }, { -1896, 10, -3 }, { -6716, 10, -4 }, { -5753, 10, -4 }, { 4346, 10, -4 }, { -12198, 10, -4 }, { 1219, 10, -4 }, { 17015, 10, -4 }, { 18903, 10, -4 }, { 21468, 10, -4 }, { -723, 10, -3 }, { 9438, 10, -4 }, { -25132, 10, -4 }, { -27979, 10, -4 }, { 21331, 10, -4 }, { 13313, 10, -4 }, { -4015, 10, -3 }, { -27591, 10, -4 }, { -24717, 10, -4 }, { 38076, 10, -4 }, { 32365, 10, -4 }, { 4023, 10, -3 } }, z { { 1263, 10, -3 }, { 17953, 10, -4 }, { 19175, 10, -4 }, { 8299, 10, -4 }, { -514, 10, -3 }, { 1429, 10, -4 }, { -1676, 10, -4 }, { -13658, 10, -4 }, { 1697, 10, -4 }, { -4619, 10, -4 }, { 5884, 10, -4 }, { -4071, 10, -4 }, { -7611, 10, -4 }, { -17958, 10, -4 }, { -12332, 10, -4 }, { -11302, 10, -4 }, { -21895, 10, -4 }, { -17778, 10, -4 }, { 10308, 10, -4 }, { 3926, 10, -4 }, { -674, 10, -3 }, { -9003, 10, -4 }, { -12009, 10, -4 }, { 4293, 10, -4 }, { -2907, 10, -4 }, { 349, 10, -3 }, { 938, 10, -4 }, { 1807, 10, -4 }, { -2635, 10, -4 }, { -1615, 10, -3 }, { -17505, 10, -4 }, { -23176, 10, -4 }, { -23972, 10, -4 }, { -1936, 10, -3 }, { -17236, 10, -4 }, { -3847, 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 "0000644600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 158154, 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 { 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 { "116883 192 18194965132502582220", "12596599 1 18259987037886898501", "12616999 72 18271248325734913739", "12617007 42 18264779770090393718", "13899415 180 18119237377388843798", "14250199 8 18335427863267877937", "14863182 85 17917991685529864158", "15806764 133 18042990700062648473", "18186145 218 17676487241990816593", "19786989 88 18263083365187587523", "20233049 118 16733252457498015088", "20645477 70 18335424594670898841", "20671657 53 18196098733048520150", "21524375 3 17613170967378931736", "23526113 38 18115890511164687330", "23532345 88 18343025462629572791", "23557571 272 18270950263784657489", "23598291 2 17914358799899813043", "3060560 45 18339933718111703948", "3286 77 17168132421528345625", "4175511 335 17846494837947371154", "5262128 65 18337119959817371617", "5281201 14 18337114471307901863", "633830 44 18260829276931683115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31235, 10, -2 }, { 877, 10, -2 }, { 293, 10, -2 }, { 188, 10, -2 }, { 955, 10, -2 }, { 111, 10, -2 }, { -21, 10, -2 }, { 23, 10, -2 }, { 24, 10, -2 }, { -412, 10, -2 }, { 25, 10, -1 }, { -132, 10, -2 }, { -67, 10, -2 }, { 27, 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 { 52273, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2157, 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, 33, 13, 5, 32, 29, 31, 34, 8, 14, 3, 2, 12, 25, 15, 35, 21, 6, 9, 24, 23, 11, 10, 4, 27, 18, 16, 28, 22, 7, 26, 30, 36, 19, 17, 20, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.46", "11 0.46", "12 0.28", "13 0.28", "2 -0.48", "3 -0.68", "4 1.47", "5 -0.55", "6 -0.55", "7 0.23" } }, { 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 { "1", "4 7 8 9 10 hydrophobe" } } }, count { heavy-atom 15, 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 } } }