PC-Compounds ::= { { id { id cid 18196 }, 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 }, element { n, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 4, 5, 8, 6, 9, 10, 7, 11, 12, 6, 13, 14, 7, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, 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, 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 }, conformers { { x { { 1, 10, -3 }, { 36481, 10, -4 }, { -36499, 10, -4 }, { 11993, 10, -4 }, { -12031, 10, -4 }, { 24473, 10, -4 }, { -24494, 10, -4 }, { -172, 10, -4 }, { 3649, 10, -3 }, { 48499, 10, -4 }, { -4851, 10, -3 }, { -3624, 10, -3 }, { 12347, 10, -4 }, { 11385, 10, -4 }, { -11404, 10, -4 }, { -12352, 10, -4 }, { 2408, 10, -3 }, { 2534, 10, -3 }, { -25254, 10, -4 }, { -24191, 10, -4 }, { -8387, 10, -4 }, { -751, 10, -4 }, { 8481, 10, -4 }, { 29266, 10, -4 }, { 34607, 10, -4 }, { 46204, 10, -4 }, { 57505, 10, -4 }, { 49171, 10, -4 }, { 48713, 10, -4 }, { -48905, 10, -4 }, { -4896, 10, -3 }, { -57535, 10, -4 }, { -29168, 10, -4 }, { -4598, 10, -3 }, { -33999, 10, -4 } }, y { { -4569, 10, -4 }, { 2216, 10, -4 }, { 2044, 10, -4 }, { 2008, 10, -4 }, { 2197, 10, -4 }, { -4493, 10, -4 }, { -4589, 10, -4 }, { -18676, 10, -4 }, { 16288, 10, -4 }, { -4499, 10, -4 }, { -423, 10, -3 }, { 16303, 10, -4 }, { 1729, 10, -4 }, { 12511, 10, -4 }, { 12564, 10, -4 }, { 233, 10, -3 }, { -4383, 10, -4 }, { -14906, 10, -4 }, { -14951, 10, -4 }, { -4637, 10, -4 }, { -24191, 10, -4 }, { -19992, 10, -4 }, { -24247, 10, -4 }, { 22177, 10, -4 }, { 17635, 10, -4 }, { 20871, 10, -4 }, { 205, 10, -4 }, { -4274, 10, -4 }, { -14959, 10, -4 }, { -14851, 10, -4 }, { -3392, 10, -4 }, { 362, 10, -4 }, { 21822, 10, -4 }, { 20879, 10, -4 }, { 18148, 10, -4 } }, z { { -1638, 10, -4 }, { 2527, 10, -4 }, { 257, 10, -3 }, { 3457, 10, -4 }, { 3206, 10, -4 }, { -2442, 10, -4 }, { -2399, 10, -4 }, { 2262, 10, -4 }, { -1454, 10, -4 }, { -2406, 10, -4 }, { -2964, 10, -4 }, { -72, 10, -3 }, { 14432, 10, -4 }, { 436, 10, -4 }, { -261, 10, -4 }, { 14186, 10, -4 }, { -13418, 10, -4 }, { 764, 10, -4 }, { 1001, 10, -4 }, { -13379, 10, -4 }, { -2392, 10, -4 }, { 13129, 10, -4 }, { -1407, 10, -4 }, { 4276, 10, -4 }, { -12167, 10, -4 }, { 785, 10, -4 }, { 1697, 10, -4 }, { -13344, 10, -4 }, { 852, 10, -4 }, { -297, 10, -4 }, { -13884, 10, -4 }, { 1224, 10, -4 }, { 5551, 10, -4 }, { 1421, 10, -4 }, { -11291, 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 "0000471400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 301038, 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 { 15223, 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 { "11062470 55 18410856563940038122", "114248 4 16630805525629929399", "122479 349 18261958547839337346", "12346645 44 18408602531123271131", "12815109 37 9511462221132044079", "13081056 2 18411136947990112173", "14123238 8 17846216674306043023", "14252887 29 11819275521176532240", "14325111 11 18410856559655704827", "14415576 193 18411422804149794156", "177051 138 9511471021852440472", "17834072 33 18343016735477514975", "17834076 25 14273453674110602655", "18186145 218 18408316688122551012", "187816 3 17632861931814838738", "20281407 28 9439404635662906366", "20645477 56 18338231691112505416", "20645477 70 17561092358626899798", "20719005 15 18413107264242128086", "20828058 44 8286197253759099137", "21119208 17 17060338517754841172", "212847 35 18333733524808713876", "22485316 2 9583519810722088884", "23402539 116 18272645732004732364", "23402655 69 18131070420210678180", "265663 24 18273211997541128278", "366044 4 18409448094051327762", "4047638 21 18409167736192881704", "42788 4 18410855464423129101", "4990 188 18059861644838576014", "6430166 295 18410289194765995104" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23201, 10, -2 }, { 1022, 10, -2 }, { 147, 10, -2 }, { 66, 10, -2 }, { 7, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { 195, 10, -2 }, { -101, 10, -2 }, { 1, 10, -2 }, { 1, 10, -2 }, { -1, 10, -2 }, { -1, 10, -2 }, { -5, 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 { 420635, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1508, 10, -1 } } } } }, 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, 21, 16, 17, 30, 31, 6, 7, 27, 28, 19, 34, 10, 14, 23, 29, 8, 12, 11, 35, 4, 20, 25, 5, 15, 24, 36, 18, 22, 32, 33, 9, 2, 3, 13, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.81", "10 0.27", "11 0.27", "12 0.27", "2 -0.81", "3 -0.81", "4 0.27", "5 0.27", "6 0.27", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { "3", "1 1 cation", "1 2 cation", "1 3 cation" } } }, count { heavy-atom 12, 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 } } }