PC-Compounds ::= { { id { id cid 70578437 }, 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 }, element { cl, o, o, o, c, c, 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, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 16 }, aid2 { 2, 10, 10, 15, 16, 6, 8, 9, 17, 7, 10, 18, 11, 12, 19, 20, 21, 22, 23, 24, 13, 25, 14, 26, 15, 27, 15, 28, 29, 30, 31 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 10, below 18, 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, 30, 31 }, conformers { { x { { 29718, 10, -4 }, { 22383, 10, -4 }, { 24304, 10, -4 }, { -4211, 10, -3 }, { 19426, 10, -4 }, { 14157, 10, -4 }, { -94, 10, -3 }, { 34706, 10, -4 }, { 13244, 10, -4 }, { 20925, 10, -4 }, { -8291, 10, -4 }, { -7426, 10, -4 }, { -22127, 10, -4 }, { -21262, 10, -4 }, { -28612, 10, -4 }, { -48096, 10, -4 }, { 16777, 10, -4 }, { 17359, 10, -4 }, { 38039, 10, -4 }, { 38176, 10, -4 }, { 39785, 10, -4 }, { 15353, 10, -4 }, { 17275, 10, -4 }, { 2387, 10, -4 }, { -3377, 10, -4 }, { -1871, 10, -4 }, { -278, 10, -2 }, { -25657, 10, -4 }, { -58862, 10, -4 }, { -46766, 10, -4 }, { -44546, 10, -4 } }, y { { -31726, 10, -4 }, { -17577, 10, -4 }, { -9186, 10, -4 }, { -273, 10, -3 }, { 17069, 10, -4 }, { 4239, 10, -4 }, { 2374, 10, -4 }, { 18182, 10, -4 }, { 29741, 10, -4 }, { -8113, 10, -4 }, { 184, 10, -3 }, { 1194, 10, -4 }, { 128, 10, -4 }, { -518, 10, -4 }, { -105, 10, -3 }, { -3866, 10, -4 }, { 16847, 10, -4 }, { 4887, 10, -4 }, { 18058, 10, -4 }, { 27548, 10, -4 }, { 1006, 10, -3 }, { 30415, 10, -4 }, { 38724, 10, -4 }, { 29951, 10, -4 }, { 2747, 10, -4 }, { 1587, 10, -4 }, { -281, 10, -4 }, { -1367, 10, -4 }, { -5143, 10, -4 }, { 5284, 10, -4 }, { -12762, 10, -4 } }, z { { -2273, 10, -4 }, { -7424, 10, -4 }, { 14044, 10, -4 }, { -1755, 10, -4 }, { 3466, 10, -4 }, { -3576, 10, -4 }, { -3092, 10, -4 }, { 253, 10, -3 }, { -2626, 10, -4 }, { 2318, 10, -4 }, { -14935, 10, -4 }, { 9201, 10, -4 }, { -14486, 10, -4 }, { 9651, 10, -4 }, { -2192, 10, -4 }, { 11149, 10, -4 }, { 14116, 10, -4 }, { -1408, 10, -3 }, { -7905, 10, -4 }, { 7036, 10, -4 }, { 7802, 10, -4 }, { -13354, 10, -4 }, { 2177, 10, -4 }, { -1262, 10, -4 }, { -24584, 10, -4 }, { 18531, 10, -4 }, { -23744, 10, -4 }, { 19531, 10, -4 }, { 9616, 10, -4 }, { 17021, 10, -4 }, { 16462, 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 "0434F10500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 457777, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 20297, 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 { "107287 299 18187365484293365756", "10980938 120 18339641238759049389", "11031198 65 18335703904984521268", "12326174 3 18335127701120324232", "12346645 6 18412544348875389484", "12553582 1 18198901410095289238", "12644460 14 18342748428548760867", "13533116 47 18411427207082298339", "13538477 17 17346032389337706365", "13581323 91 15285622344001231601", "13760787 19 17988926734125087127", "14252887 29 18186807993179898739", "14289901 80 18341898558322725811", "15219456 202 17895179022086289053", "15279307 12 17987794258027391038", "15422964 175 18195523688667659950", "15775835 57 17560242547412171609", "16945 1 18340475759568274628", "1813 80 17843418292981555678", "18186145 218 17894629219576146493", "19026448 4 18260547823334856861", "19026448 5 18202565103445522223", "19049666 15 17750496426049887197", "19765921 60 17485361506166552697", "19786989 88 18336255855357469964", "20361792 2 18197773306753750254", "204376 136 18122623014303795576", "20559304 39 17988927768610948632", "20645476 183 17631732802382545277", "20645477 70 18336249194333036919", "20671657 53 18339085860980573034", "20871998 22 18267299842346617170", "21041028 32 18269554953343074680", "21524375 3 17757264152310949760", "2255824 54 18342182193256594558", "23493267 7 16987729059221860735", "23526113 38 17899950791050252148", "23557571 272 17313103042387865749", "23598291 2 18060412525738515695", "23728640 28 16175373146645991546", "3060560 45 18341333400613878012", "31174 14 18334294279543009173", "3286 77 18187082819568528899", "458136 41 18337397165923488396", "474 4 18126565858310693216", "6049 1 18041555850035997605", "633830 44 17915182540568751532", "7364860 26 18412827997274200982", "77492 1 17632289103357404893", "81228 2 17545863955110047608", "81539 233 18262800795358369244", "8272917 22 18341622524647618137", "88987 49 15410604930510955717" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31353, 10, -2 }, { 691, 10, -2 }, { 257, 10, -2 }, { 125, 10, -2 }, { 675, 10, -2 }, { 47, 10, -2 }, { -12, 10, -2 }, { 16, 10, -1 }, { 159, 10, -2 }, { -451, 10, -2 }, { -18, 10, -2 }, { 63, 10, -2 }, { 11, 10, -2 }, { 32, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 629983, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1866, 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, 80, 64, 35, 9, 84, 57, 29, 50, 69, 12, 25, 49, 19, 68, 36, 58, 85, 40, 78, 91, 77, 82, 41, 95, 24, 16, 60, 94, 17, 89, 37, 87, 79, 21, 27, 42, 43, 72, 56, 23, 70, 44, 26, 6, 61, 55, 30, 32, 38, 71, 54, 15, 11, 83, 93, 81, 20, 92, 18, 48, 65, 46, 76, 13, 45, 52, 8, 90, 34, 74, 22, 75, 59, 86, 63, 88, 67, 73, 62, 7, 47, 33, 14, 51, 3, 31, 4, 53, 5, 10, 2, 39, 66, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "17", "1 -0.06", "10 0.66", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 0.28", "2 -0.09", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "4 -0.36", "6 0.2", "7 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "4", "1 3 acceptor", "1 4 acceptor", "3 5 8 9 hydrophobe", "6 7 11 12 13 14 15 rings" } } }, count { heavy-atom 16, 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 } } }