PC-Compounds ::= { { id { id cid 70055689 }, 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 }, element { s, o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 13, 13, 13 }, aid2 { 7, 9, 10, 12, 25, 12, 7, 8, 18, 11, 23, 24, 10, 14, 9, 12, 15, 16, 17, 11, 13, 19, 20, 21, 22 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 5, bottom 10, below 14, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 9, bottom 12, below 15, parity any, type tetrahedral }, tetrahedral { center 11, above 6, top 13, bottom 10, below 19, parity counterclockwise, 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 }, conformers { { x { { -653, 10, -4 }, { -15361, 10, -4 }, { 41661, 10, -4 }, { 29609, 10, -4 }, { 64, 10, -2 }, { -33722, 10, -4 }, { -4953, 10, -4 }, { 1838, 10, -3 }, { 16792, 10, -4 }, { -16775, 10, -4 }, { -30456, 10, -4 }, { 30164, 10, -4 }, { -41086, 10, -4 }, { -7071, 10, -4 }, { 19517, 10, -4 }, { 1889, 10, -3 }, { 23206, 10, -4 }, { 6293, 10, -4 }, { -29988, 10, -4 }, { -42228, 10, -4 }, { -50828, 10, -4 }, { -38394, 10, -4 }, { -2719, 10, -3 }, { -42951, 10, -4 }, { 49527, 10, -4 } }, y { { -19828, 10, -4 }, { 8428, 10, -4 }, { -1634, 10, -4 }, { 16462, 10, -4 }, { 5567, 10, -4 }, { 9475, 10, -4 }, { -3385, 10, -4 }, { -269, 10, -3 }, { -15528, 10, -4 }, { 1742, 10, -4 }, { -1378, 10, -4 }, { 527, 10, -3 }, { -2501, 10, -4 }, { -3762, 10, -4 }, { -4655, 10, -4 }, { -14085, 10, -4 }, { -23544, 10, -4 }, { 8401, 10, -4 }, { -10883, 10, -4 }, { 6868, 10, -4 }, { -5089, 10, -4 }, { -10288, 10, -4 }, { 9476, 10, -4 }, { 7901, 10, -4 }, { 3426, 10, -4 } }, z { { -1041, 10, -4 }, { -12638, 10, -4 }, { 2261, 10, -4 }, { -4586, 10, -4 }, { 2643, 10, -4 }, { 12653, 10, -4 }, { 5042, 10, -4 }, { 4858, 10, -4 }, { -3194, 10, -4 }, { -2394, 10, -4 }, { 3482, 10, -4 }, { 289, 10, -4 }, { -7376, 10, -4 }, { 15774, 10, -4 }, { 156, 10, -2 }, { -13846, 10, -4 }, { 585, 10, -4 }, { -7172, 10, -4 }, { 8906, 10, -4 }, { -12951, 10, -4 }, { -3088, 10, -4 }, { -14598, 10, -4 }, { 20478, 10, -4 }, { 16685, 10, -4 }, { -697, 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 "042CF70900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 158091, 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 { "10219947 1 18259704505746703477", "11031198 65 17989212546559882590", "11062470 55 11025794288715771743", "11132069 177 18262230126894789401", "11471102 20 18410853239893865886", "12119455 92 18260259750645028603", "12346645 44 18272091573949508283", "12932764 1 17748823003638109018", "13380535 76 18411981381721461106", "13705890 14 14405189486491659532", "14251717 144 18411978061742974255", "14325111 11 18413108355327423131", "14897335 6 18341327872711587634", "14993402 34 18410009974446628949", "15219456 202 18116148879074485439", "15309172 13 18408606967719096843", "15775835 57 18410291436512219774", "16945 1 17968100806456869786", "17844478 74 17895198774725201365", "18175812 5 17748827436075883519", "18186145 218 18342463590691837182", "190213 19 17632295670372936749", "19422 9 17775005644150242599", "201361 129 18057617477202731963", "20201158 50 18334294253636185275", "20279233 1 17530966865307002067", "20645477 70 18265041445447815463", "20711983 171 17489311832965821721", "21028194 46 18333167275940308708", "21524375 3 18411414042353466450", "21730867 7 18334857182199243982", "23235685 24 18342734126487058666", "23402539 116 18060132124836152132", "23402655 69 18272363136442386605", "23557571 272 16515678897575778135", "2748010 2 17977092462694341742", "3248919 1 18342452617345898971", "4990 188 17561371677223708582", "57096353 35 17988636415710363861", "57812782 119 17313381206050214314", "581208 293 18411695478538139535", "81228 2 17761196014218132474" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24381, 10, -2 }, { 681, 10, -2 }, { 151, 10, -2 }, { 92, 10, -2 }, { 74, 10, -2 }, { 54, 10, -2 }, { -1, 10, -2 }, { -172, 10, -2 }, { -7, 10, -2 }, { -64, 10, -2 }, { -13, 10, -2 }, { 61, 10, -2 }, { -17, 10, -2 }, { -33, 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 { 476161, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1483, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 145, 84, 111, 139, 102, 104, 109, 132, 64, 129, 107, 60, 127, 110, 146, 68, 99, 86, 143, 31, 7, 149, 116, 29, 106, 15, 128, 94, 67, 10, 142, 136, 4, 134, 147, 41, 144, 37, 95, 133, 89, 138, 97, 79, 35, 77, 87, 125, 80, 108, 56, 42, 19, 49, 45, 119, 63, 70, 117, 135, 123, 55, 24, 33, 96, 23, 120, 148, 103, 88, 126, 85, 98, 76, 82, 2, 72, 101, 69, 122, 81, 74, 141, 6, 131, 11, 100, 113, 124, 61, 3, 44, 121, 51, 105, 114, 62, 30, 78, 12, 58, 90, 118, 71, 39, 13, 34, 47, 43, 115, 53, 66, 17, 65, 93, 57, 25, 38, 59, 91, 26, 92, 5, 130, 40, 32, 27, 20, 73, 22, 140, 52, 48, 28, 18, 137, 21, 112, 83, 14, 50, 9, 75, 46, 8, 16, 54, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.46", "10 0.45", "11 0.33", "12 0.66", "18 0.36", "2 -0.57", "23 0.36", "24 0.36", "25 0.5", "3 -0.65", "4 -0.57", "5 -0.9", "6 -0.99", "7 0.56", "8 0.33", "9 0.23" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "3 3 4 12 anion", "5 1 5 7 8 9 rings" } } }, count { heavy-atom 13, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }