PC-Compounds ::= { { id { id cid 21100 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 13, 13, 13, 14, 14, 14 }, aid2 { 5, 22, 10, 14, 12, 26, 7, 13, 20, 6, 7, 15, 8, 9, 16, 17, 10, 18, 11, 19, 12, 12, 21, 23, 24, 25, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 15, 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, 28, 29 }, conformers { { x { { 20858, 10, -4 }, { -24196, 10, -4 }, { -37858, 10, -4 }, { 39912, 10, -4 }, { 17987, 10, -4 }, { 323, 10, -3 }, { 25472, 10, -4 }, { -3717, 10, -4 }, { -3628, 10, -4 }, { -17523, 10, -4 }, { -17433, 10, -4 }, { -24379, 10, -4 }, { 46819, 10, -4 }, { -25543, 10, -4 }, { 21779, 10, -4 }, { 22174, 10, -4 }, { 23093, 10, -4 }, { 1461, 10, -4 }, { 1638, 10, -4 }, { 43243, 10, -4 }, { -22651, 10, -4 }, { 30529, 10, -4 }, { 43712, 10, -4 }, { 45086, 10, -4 }, { 57592, 10, -4 }, { -40872, 10, -4 }, { -31061, 10, -4 }, { -15701, 10, -4 }, { -31143, 10, -4 } }, y { { -7597, 10, -4 }, { 16098, 10, -4 }, { -53, 10, -2 }, { 2279, 10, -4 }, { -8172, 10, -4 }, { -7383, 10, -4 }, { 3217, 10, -4 }, { 4096, 10, -4 }, { -18124, 10, -4 }, { 4833, 10, -4 }, { -17388, 10, -4 }, { -5909, 10, -4 }, { 12954, 10, -4 }, { 26397, 10, -4 }, { -1782, 10, -3 }, { 12919, 10, -4 }, { 2911, 10, -4 }, { 12493, 10, -4 }, { -27136, 10, -4 }, { -674, 10, -3 }, { -25827, 10, -4 }, { -7873, 10, -4 }, { 22801, 10, -4 }, { 12415, 10, -4 }, { 1208, 10, -3 }, { -13618, 10, -4 }, { 22744, 10, -4 }, { 3009, 10, -3 }, { 34655, 10, -4 } }, z { { 17153, 10, -4 }, { 6838, 10, -4 }, { -4466, 10, -4 }, { -2071, 10, -4 }, { 3116, 10, -4 }, { 1125, 10, -4 }, { -4091, 10, -4 }, { 494, 10, -3 }, { -4547, 10, -4 }, { 3082, 10, -4 }, { -6404, 10, -4 }, { -2591, 10, -4 }, { -9145, 10, -4 }, { -2937, 10, -4 }, { -482, 10, -4 }, { -189, 10, -4 }, { -14801, 10, -4 }, { 9504, 10, -4 }, { -7572, 10, -4 }, { -5466, 10, -4 }, { -10837, 10, -4 }, { 18137, 10, -4 }, { -5503, 10, -4 }, { -19942, 10, -4 }, { -7431, 10, -4 }, { -8509, 10, -4 }, { -11656, 10, -4 }, { -5992, 10, -4 }, { 1537, 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 "0000526C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 406447, 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 { 35524, 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 { "11206711 2 18201705246402555277", "12138202 97 17846215523001736918", "12186901 62 18202852049545949476", "12346645 44 18260550030652647794", "12932764 1 17274811454781677238", "13380535 21 17915185620191612643", "13538477 17 18263069050062025234", "14123260 362 17969239982767027388", "15669948 3 18342166795524895406", "15775835 57 18335707100403155480", "16945 1 18272074024829492955", "17134986 127 17979359659570293805", "17834072 32 18265336109942232837", "18186145 218 17916036680777502308", "201361 129 18040998393609342330", "20510252 161 18273218581947389857", "20645476 183 18260823860255847063", "20645477 56 18201163230151409024", "20871999 31 18131914866425788053", "21501502 16 18198339559505431831", "22926399 37 17968373549822927925", "23236772 104 18187085065656882027", "23402539 116 18271802479569140967", "23557571 272 17989220256358709316", "23559900 14 17774724161390725286", "23598291 2 18115298956786791714", "2748010 2 17985266270879812815", "4175511 318 17917997208614753004", "474 4 17604435223131870228", "53812653 8 18411134736271813307", "77492 1 18187635908430039138", "88987 49 18200574943985513762", "9981440 41 17326053353261997784" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26552, 10, -2 }, { 681, 10, -2 }, { 21, 10, -1 }, { 96, 10, -2 }, { 677, 10, -2 }, { 95, 10, -2 }, { 23, 10, -2 }, { 299, 10, -2 }, { -167, 10, -2 }, { -166, 10, -2 }, { -32, 10, -2 }, { 44, 10, -2 }, { -9, 10, -2 }, { -87, 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 { 538875, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1562, 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, 34, 23, 18, 21, 20, 29, 6, 35, 19, 31, 7, 5, 30, 15, 33, 3, 9, 24, 17, 25, 27, 11, 28, 12, 32, 4, 16, 22, 2, 14, 8, 13, 10, 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 { "20", "1 -0.68", "10 0.08", "11 -0.15", "12 0.08", "13 0.27", "14 0.28", "18 0.15", "19 0.15", "2 -0.36", "20 0.36", "21 0.15", "22 0.4", "26 0.45", "3 -0.53", "4 -0.9", "5 0.42", "6 -0.14", "7 0.27", "8 -0.15", "9 -0.15" } }, { 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 { 4, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }