PC-Compounds ::= { { id { id cid 66229111 }, 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 { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 6, 8, 12, 29, 12, 5, 27, 28, 6, 7, 13, 14, 15, 10, 16, 17, 9, 18, 19, 11, 20, 21, 22, 23, 24, 12, 25, 26 }, 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 } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 7, below 13, 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 { { 862, 10, -3 }, { -50074, 10, -4 }, { -43105, 10, -4 }, { 41501, 10, -4 }, { 30257, 10, -4 }, { 22876, 10, -4 }, { 35406, 10, -4 }, { -3511, 10, -4 }, { -17043, 10, -4 }, { 43161, 10, -4 }, { -27306, 10, -4 }, { -40781, 10, -4 }, { 23568, 10, -4 }, { 19537, 10, -4 }, { 29675, 10, -4 }, { 27001, 10, -4 }, { 41792, 10, -4 }, { -4519, 10, -4 }, { 32, 10, -4 }, { -16071, 10, -4 }, { -2062, 10, -3 }, { 5267, 10, -3 }, { 45459, 10, -4 }, { 37307, 10, -4 }, { -28416, 10, -4 }, { -24107, 10, -4 }, { 38044, 10, -4 }, { 45812, 10, -4 }, { -58784, 10, -4 } }, y { { -7685, 10, -4 }, { 4077, 10, -4 }, { 499, 10, -3 }, { -7657, 10, -4 }, { -1827, 10, -4 }, { -13342, 10, -4 }, { 8812, 10, -4 }, { -681, 10, -3 }, { -2168, 10, -4 }, { 20136, 10, -4 }, { -135, 10, -3 }, { 2822, 10, -4 }, { 2953, 10, -4 }, { -20919, 10, -4 }, { -18394, 10, -4 }, { 13401, 10, -4 }, { 4137, 10, -4 }, { -16713, 10, -4 }, { 17, 10, -3 }, { 7679, 10, -4 }, { -9114, 10, -4 }, { 16661, 10, -4 }, { 27906, 10, -4 }, { 24724, 10, -4 }, { -11125, 10, -4 }, { 6002, 10, -4 }, { -14832, 10, -4 }, { -552, 10, -4 }, { 6863, 10, -4 } }, z { { 1268, 10, -3 }, { -11135, 10, -4 }, { 10483, 10, -4 }, { -11576, 10, -4 }, { -4149, 10, -4 }, { 2877, 10, -4 }, { 5755, 10, -4 }, { -681, 10, -4 }, { 4614, 10, -4 }, { -886, 10, -4 }, { -6642, 10, -4 }, { -1337, 10, -4 }, { -11405, 10, -4 }, { -4305, 10, -4 }, { 9843, 10, -4 }, { 11072, 10, -4 }, { 13358, 10, -4 }, { -5246, 10, -4 }, { -8332, 10, -4 }, { 9371, 10, -4 }, { 12328, 10, -4 }, { -5033, 10, -4 }, { 648, 10, -3 }, { -8918, 10, -4 }, { -11459, 10, -4 }, { -14105, 10, -4 }, { -17941, 10, -4 }, { -17471, 10, -4 }, { -7586, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03F2937700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.05.21" }, value fval { 62006, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 35578, 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 { "10751810 167 16415480445801860187", "11543360 7 17988921201769476671", "12616999 72 16773799203608999446", "13237642 15 17240491316465457185", "14123255 52 18259979383727753883", "14251710 61 11240006671588220472", "14455015 7 11455893602438572781", "177051 138 9511465528330767082", "17834072 33 18201430428640958239", "18186145 218 18409450280226292850", "1986462 14 15554442981948900347", "20432913 95 9439402436629127381", "20621476 91 16444201996233449065", "20645477 70 17989212525359619430", "20671657 53 14548735101410988555", "20767249 442 17822008722671169058", "20871998 22 10880001246381551450", "20871999 31 17702937183739769007", "212847 35 17603584119537817302", "22485316 2 14836115550863578246", "22959321 54 18407759231300705384", "22959321 60 17312821576312228297", "23402655 69 18059859497607966428", "23559900 14 16371006231008152066", "23590187 173 18261107491574762672", "23590187 302 17275385417484536648", "3060560 45 18342459214743083814", "32948 21 16343708677410469723", "4047638 21 18335139800006345266", "42 15 11386361534721716482", "449060 50 18259987084867671363", "449060 62 18411419527253212504", "522135 26 17418092105121256666", "633830 44 18201160966455893127", "94968 8 11743847975702595604" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value fvec { { 23408, 10, -2 }, { 1094, 10, -2 }, { 137, 10, -2 }, { 111, 10, -2 }, { 646, 10, -2 }, { 35, 10, -2 }, { -3, 10, -2 }, { 468, 10, -2 }, { 176, 10, -2 }, { -188, 10, -2 }, { -13, 10, -2 }, { 4, 10, -2 }, { -1, 10, -1 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 416498, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value fval { 1528, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 65, 58, 64, 76, 60, 2, 32, 62, 10, 35, 34, 59, 3, 41, 22, 7, 38, 44, 72, 20, 68, 43, 53, 55, 52, 9, 33, 19, 18, 29, 77, 5, 67, 12, 66, 13, 57, 61, 51, 14, 6, 4, 24, 74, 39, 71, 37, 23, 25, 15, 27, 11, 63, 47, 30, 42, 54, 26, 75, 28, 21, 70, 16, 73, 69, 8, 36, 46, 17, 50, 48, 40, 45, 49, 31, 56 } } } } }, 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 -0.46", "11 0.06", "12 0.66", "2 -0.65", "27 0.36", "28 0.36", "29 0.5", "3 -0.57", "4 -0.99", "5 0.27", "6 0.23", "8 0.23" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 7, 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 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 12 anion", "5 1 6 8 9 11 hydrophobe" } } }, count { heavy-atom 12, 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 1 } } }