PC-Compounds ::= { { id { id cid 81263 }, 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, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 8, 29, 3, 5, 6, 12, 4, 13, 14, 7, 15, 16, 8, 17, 18, 19, 20, 21, 9, 22, 23, 24, 25, 10, 11, 26, 27, 28, 30, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 5, bottom 6, below 12, parity clockwise, 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 }, conformers { { x { { 29862, 10, -4 }, { 17777, 10, -4 }, { 4779, 10, -4 }, { -6877, 10, -4 }, { 22552, 10, -4 }, { 28749, 10, -4 }, { -19532, 10, -4 }, { 25886, 10, -4 }, { -3115, 10, -3 }, { -29314, 10, -4 }, { -42731, 10, -4 }, { 15805, 10, -4 }, { 6597, 10, -4 }, { 1864, 10, -4 }, { -8818, 10, -4 }, { -4155, 10, -4 }, { 31496, 10, -4 }, { 15183, 10, -4 }, { 38092, 10, -4 }, { 3075, 10, -3 }, { 25785, 10, -4 }, { -22155, 10, -4 }, { -17493, 10, -4 }, { 17197, 10, -4 }, { 34136, 10, -4 }, { -222, 10, -2 }, { -38722, 10, -4 }, { -25616, 10, -4 }, { 3192, 10, -3 }, { -44102, 10, -4 }, { -51107, 10, -4 } }, y { { -24245, 10, -4 }, { 11394, 10, -4 }, { 12308, 10, -4 }, { 442, 10, -3 }, { -2996, 10, -4 }, { 19716, 10, -4 }, { 5858, 10, -4 }, { -1123, 10, -3 }, { -2092, 10, -4 }, { -16948, 10, -4 }, { 3815, 10, -4 }, { 15969, 10, -4 }, { 8817, 10, -4 }, { 2286, 10, -3 }, { 7921, 10, -4 }, { -616, 10, -3 }, { -2613, 10, -4 }, { -8381, 10, -4 }, { 19189, 10, -4 }, { 16325, 10, -4 }, { 30249, 10, -4 }, { 16486, 10, -4 }, { 2433, 10, -4 }, { -1228, 10, -3 }, { -6803, 10, -4 }, { -19371, 10, -4 }, { -22044, 10, -4 }, { -21114, 10, -4 }, { -293, 10, -2 }, { 14531, 10, -4 }, { -1927, 10, -4 } }, z { { -838, 10, -4 }, { 4681, 10, -4 }, { -3555, 10, -4 }, { 2502, 10, -4 }, { 7397, 10, -4 }, { -2044, 10, -4 }, { -6025, 10, -4 }, { -4992, 10, -4 }, { -555, 10, -4 }, { 651, 10, -4 }, { 2777, 10, -4 }, { 14472, 10, -4 }, { -13795, 10, -4 }, { -438, 10, -3 }, { 12713, 10, -4 }, { 3121, 10, -4 }, { 1377, 10, -3 }, { 13478, 10, -4 }, { 3643, 10, -4 }, { -12257, 10, -4 }, { -2577, 10, -4 }, { -6796, 10, -4 }, { -1625, 10, -3 }, { -11548, 10, -4 }, { -1064, 10, -3 }, { 8603, 10, -4 }, { 3004, 10, -4 }, { -8774, 10, -4 }, { -8886, 10, -4 }, { 1788, 10, -4 }, { 6594, 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 "00013D6F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 97636, 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 { 25607, 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 { "12346645 6 18412261770187198244", "12841375 25 18267587910224766862", "12932764 1 17530673295517691393", "13296908 3 18259982686858063889", "14252887 29 18187933914577668577", "14325111 11 18337952389320596673", "14350558 41 18410577292313302836", "17834074 16 18410014359740308179", "18186145 218 17821725027170057497", "20201158 50 18409446985817682266", "20279233 1 18040988579387505065", "20645477 70 18408594864606758319", "20711985 365 18267867190178108273", "20871998 22 18266735792960585504", "23557571 272 17313374626086880277", "3248919 1 18339910606565636081", "58051976 378 18337105790841782980", "581208 293 18339073890917067168", "7364860 26 18412825811215319392", "81539 233 18189333631824748380" } }, { 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 }, { 72, 10, -1 }, { 208, 10, -2 }, { 77, 10, -2 }, { 461, 10, -2 }, { 93, 10, -2 }, { 1, 10, -2 }, { 112, 10, -2 }, { 23, 10, -2 }, { -202, 10, -2 }, { -16, 10, -2 }, { -12, 10, -2 }, { -3, 10, -2 }, { 13, 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 { 399768, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 142, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 113, 44, 66, 46, 64, 110, 108, 56, 58, 33, 69, 55, 79, 112, 115, 25, 78, 75, 28, 81, 94, 63, 27, 18, 12, 5, 17, 99, 105, 116, 47, 36, 57, 62, 7, 86, 53, 77, 37, 103, 8, 82, 22, 98, 39, 40, 107, 19, 29, 111, 51, 49, 87, 9, 65, 50, 23, 96, 85, 59, 52, 104, 4, 54, 89, 26, 83, 48, 73, 106, 41, 67, 68, 60, 11, 95, 45, 88, 114, 38, 80, 74, 32, 101, 100, 90, 91, 14, 93, 97, 13, 16, 20, 31, 70, 71, 24, 21, 61, 76, 34, 118, 92, 102, 72, 3, 43, 35, 30, 84, 42, 117, 2, 10, 109, 15, 6 } } } } }, 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 -0.68", "10 0.14", "11 -0.3", "29 0.4", "30 0.15", "31 0.15", "7 0.14", "8 0.28", "9 -0.28" } }, { 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 { 6, 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 { "5", "1 1 acceptor", "1 1 donor", "1 6 hydrophobe", "3 2 3 5 hydrophobe", "3 4 7 9 hydrophobe" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }