PC-Compounds ::= { { id { id cid 14582581 }, 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 }, element { o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 14, 14 }, aid2 { 9, 11, 12, 24, 13, 5, 11, 13, 14, 13, 15, 15, 26, 27, 9, 10, 16, 17, 12, 20, 11, 18, 19, 21, 22, 23, 15, 25 }, order { single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 8, bottom 12, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 4, bottom 10, below 21, 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, 22, 23, 24, 25, 26, 27 }, conformers { { x { { -16312, 10, -4 }, { -39347, 10, -4 }, { 16341, 10, -4 }, { 6063, 10, -4 }, { 706, 10, -3 }, { 29893, 10, -4 }, { 4303, 10, -3 }, { -27048, 10, -4 }, { -27312, 10, -4 }, { -12217, 10, -4 }, { -727, 10, -3 }, { -40249, 10, -4 }, { 17434, 10, -4 }, { 18819, 10, -4 }, { 31115, 10, -4 }, { -32013, 10, -4 }, { -31792, 10, -4 }, { -9726, 10, -4 }, { -7976, 10, -4 }, { -25281, 10, -4 }, { -779, 10, -3 }, { -42014, 10, -4 }, { -48807, 10, -4 }, { -31685, 10, -4 }, { 2029, 10, -3 }, { 43544, 10, -4 }, { 51809, 10, -4 } }, y { { 2635, 10, -4 }, { 18472, 10, -4 }, { -21772, 10, -4 }, { -2933, 10, -4 }, { 975, 10, -3 }, { -4634, 10, -4 }, { 13861, 10, -4 }, { -11915, 10, -4 }, { 2057, 10, -4 }, { -14598, 10, -4 }, { -8092, 10, -4 }, { 5326, 10, -4 }, { -10325, 10, -4 }, { 14805, 10, -4 }, { 7362, 10, -4 }, { -12496, 10, -4 }, { -19153, 10, -4 }, { -25234, 10, -4 }, { -971, 10, -3 }, { 9595, 10, -4 }, { -15235, 10, -4 }, { -1467, 10, -4 }, { 4846, 10, -4 }, { 18746, 10, -4 }, { 24982, 10, -4 }, { 23289, 10, -4 }, { 9377, 10, -4 } }, z { { 5252, 10, -4 }, { 8416, 10, -4 }, { 926, 10, -3 }, { 1089, 10, -4 }, { -3874, 10, -4 }, { 3435, 10, -4 }, { -2979, 10, -4 }, { -993, 10, -3 }, { -3986, 10, -4 }, { -10605, 10, -4 }, { 2199, 10, -4 }, { 3213, 10, -4 }, { 4814, 10, -4 }, { -5062, 10, -4 }, { -124, 10, -3 }, { -19654, 10, -4 }, { -3192, 10, -4 }, { -11181, 10, -4 }, { -19466, 10, -4 }, { -11695, 10, -4 }, { 10499, 10, -4 }, { 11617, 10, -4 }, { -3584, 10, -4 }, { 14398, 10, -4 }, { -9001, 10, -4 }, { -6691, 10, -4 }, { -585, 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 "00DE833500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 353859, 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 { 45726, 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 { "10465860 228 18337394842098241832", "10980938 120 18261106353155033270", "11031198 65 17968101923306563990", "11471102 20 18187639202353229604", "11769659 78 9007060153724860271", "12346645 44 18410291440727883780", "12491281 212 18411138069029044707", "12500047 106 17489866059439764446", "12932764 1 17774715467485394211", "14144814 61 18408598167241254527", "15279307 12 18411414042258663927", "15442244 35 18193834838611665082", "15669948 3 17988633125681252927", "15775835 57 18412266146584676037", "16945 1 18114453509364234374", "17844478 74 16877939408604972341", "18186145 218 18186798097775845310", "19422 9 18412538821062913311", "201361 129 18408322172611223626", "20233049 118 17846776278221679680", "20279233 1 15936402347559646467", "20645476 183 18273212027933116135", "20645477 70 17896299368806458063", "20711983 171 18131068242451035407", "23402539 116 17561080306479174749", "23402655 69 18410568483562355757", "23559900 14 17132116849441575600", "23598291 2 18341037545686097407", "25 1 18187082875476833370", "474 4 18115026419399796436", "528886 8 18188765166990517250", "53748568 43 18341328976222705886", "633830 44 18335989756938666404", "7364860 26 18340768135604758822", "77492 1 18341601620904885295", "7832392 63 18341892999975888804", "88987 49 17417511592904358191" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27116, 10, -2 }, { 707, 10, -2 }, { 183, 10, -2 }, { 91, 10, -2 }, { 49, 10, -2 }, { 15, 10, -2 }, { -6, 10, -2 }, { -335, 10, -2 }, { 29, 10, -2 }, { -2, 10, -2 }, { 14, 10, -2 }, { 3, 10, -1 }, { 18, 10, -2 }, { -132, 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 { 565785, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1531, 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, 25, 16, 24, 7, 12, 19, 33, 22, 20, 5, 29, 27, 2, 34, 35, 6, 13, 15, 3, 21, 11, 23, 28, 26, 8, 31, 9, 32, 10, 14, 4, 18, 30, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.56", "11 0.58", "12 0.28", "13 0.84", "14 0.39", "15 0.5", "2 -0.68", "24 0.4", "25 0.06", "26 0.4", "27 0.4", "3 -0.57", "4 -0.3", "5 -0.51", "6 -0.66", "7 -0.85", "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 { 3, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 8 9 10 11 rings", "6 4 5 6 13 14 15 rings" } } }, count { heavy-atom 15, 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 3 } } }