PC-Compounds ::= { { id { id cid 5301444 }, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, element { o, o, o, n, n, n, n, n, c, c, c, c, 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, h, h }, charge { { aid 7, value 1 }, { aid 8, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24 }, aid2 { 12, 13, 15, 18, 9, 10, 11, 14, 19, 33, 7, 24, 8, 12, 25, 26, 13, 27, 28, 14, 15, 29, 30, 31, 32, 18, 16, 17, 20, 18, 21, 24, 34, 35, 22, 36, 23, 37, 23, 38, 39, 40, 41 }, order { single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -7661, 10, -4 }, { 25628, 10, -4 }, { -374, 10, -4 }, { -1358, 10, -4 }, { -15495, 10, -4 }, { -40913, 10, -4 }, { -52982, 10, -4 }, { -64032, 10, -4 }, { -10045, 10, -4 }, { -1203, 10, -4 }, { 469, 10, -3 }, { -6722, 10, -4 }, { 1728, 10, -4 }, { -1869, 10, -4 }, { 19608, 10, -4 }, { 27048, 10, -4 }, { 20269, 10, -4 }, { 5561, 10, -4 }, { -22492, 10, -4 }, { 4105, 10, -3 }, { 27466, 10, -4 }, { 48193, 10, -4 }, { 41409, 10, -4 }, { -37504, 10, -4 }, { -8858, 10, -4 }, { -20486, 10, -4 }, { -11067, 10, -4 }, { 6198, 10, -4 }, { -13828, 10, -4 }, { 3344, 10, -4 }, { 11896, 10, -4 }, { 814, 10, -4 }, { -20353, 10, -4 }, { -19634, 10, -4 }, { -20094, 10, -4 }, { 46575, 10, -4 }, { 22406, 10, -4 }, { 59049, 10, -4 }, { 46973, 10, -4 }, { -42683, 10, -4 }, { -40761, 10, -4 } }, y { { -4691, 10, -3 }, { -18544, 10, -4 }, { 27971, 10, -4 }, { -19647, 10, -4 }, { 5557, 10, -4 }, { 18479, 10, -4 }, { 18741, 10, -4 }, { 19031, 10, -4 }, { -24452, 10, -4 }, { -28079, 10, -4 }, { -7429, 10, -4 }, { -39012, 10, -4 }, { -42484, 10, -4 }, { 4306, 10, -4 }, { -7876, 10, -4 }, { 4815, 10, -4 }, { 16941, 10, -4 }, { 17251, 10, -4 }, { 11457, 10, -4 }, { 4652, 10, -4 }, { 28953, 10, -4 }, { 16629, 10, -4 }, { 28765, 10, -4 }, { 10885, 10, -4 }, { -18492, 10, -4 }, { -2365, 10, -3 }, { -27486, 10, -4 }, { -24675, 10, -4 }, { -4304, 10, -3 }, { -40023, 10, -4 }, { -43582, 10, -4 }, { -49058, 10, -4 }, { -2358, 10, -4 }, { 21907, 10, -4 }, { 6035, 10, -4 }, { -4686, 10, -4 }, { 38551, 10, -4 }, { 16486, 10, -4 }, { 38088, 10, -4 }, { 15127, 10, -4 }, { 463, 10, -4 } }, z { { -802, 10, -4 }, { 1882, 10, -4 }, { -1134, 10, -4 }, { 1101, 10, -4 }, { -522, 10, -4 }, { 2769, 10, -4 }, { 5758, 10, -4 }, { 8573, 10, -4 }, { -9644, 10, -4 }, { 13057, 10, -4 }, { 699, 10, -4 }, { -12683, 10, -4 }, { 9031, 10, -4 }, { -62, 10, -4 }, { 1168, 10, -4 }, { 75, 10, -3 }, { -41, 10, -4 }, { -467, 10, -4 }, { -11605, 10, -4 }, { 1154, 10, -4 }, { -431, 10, -4 }, { 765, 10, -4 }, { -27, 10, -4 }, { -9289, 10, -4 }, { -18767, 10, -4 }, { -639, 10, -3 }, { 17817, 10, -4 }, { 20389, 10, -4 }, { -19967, 10, -4 }, { -16917, 10, -4 }, { 5077, 10, -4 }, { 17733, 10, -4 }, { 3646, 10, -4 }, { -13133, 10, -4 }, { -20828, 10, -4 }, { 1772, 10, -4 }, { -1049, 10, -4 }, { 108, 10, -3 }, { -329, 10, -4 }, { -17975, 10, -4 }, { -8187, 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 "0050E4C400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 719482, 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 { 45694, 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 { "10411042 1 17329708717895833579", "10493431 412 18410854395177310645", "1100329 8 18337097987424393234", "11421498 54 17774164488075481945", "12788726 201 17978773937758609499", "13140716 1 18408884005889102235", "13540713 5 17899410068254863372", "13583140 156 16371824362280619644", "13785724 45 17190952554130882719", "138480 1 17689711965701374150", "14790565 3 18410856572920915141", "14866123 147 18265327490063987722", "14955137 171 17974842879047598858", "15664445 248 17768822961175672679", "15927050 60 18411136952765510734", "16728300 4 17172903065675549674", "17138139 8 17698123530934679007", "17357779 13 17472684202028914750", "19591789 44 18409161121431835359", "20028762 73 18200310996474997310", "20739085 24 18191034412608768956", "21197605 99 18336839679886457883", "21307412 95 17986138291496776198", "21421861 104 17908710531796600217", "21781051 124 18041864851653033578", "23558518 356 17683522106401331288", "23845131 108 18334293172027334227", "3091708 16 9552696097564760569", "3178227 256 18264776454191187426", "335352 9 18410855452382610188", "38695281 34 18338791230672022133", "5104073 3 18118390972853686096", "59755656 520 18411698811464643972", "621550 34 18188492346668840101", "633830 44 18272931592280391085", "81228 2 17685196666657078729", "8272917 22 18269277863775854069" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4514, 10, -1 }, { 85, 10, -1 }, { 563, 10, -2 }, { 96, 10, -2 }, { 452, 10, -2 }, { 658, 10, -2 }, { -6, 10, -2 }, { -1174, 10, -2 }, { 133, 10, -2 }, { 407, 10, -2 }, { 36, 10, -2 }, { 72, 10, -2 }, { 48, 10, -2 }, { -91, 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 { 969236, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2463, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 17, 15, 30, 16, 36, 34, 33, 5, 1, 9, 23, 28, 10, 29, 11, 27, 14, 18, 13, 7, 24, 6, 20, 25, 35, 4, 8, 32, 26, 3, 31, 19, 12, 21, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.56", "10 0.37", "11 0.11", "12 0.28", "13 0.28", "14 0.11", "15 0.47", "16 0.09", "17 0.09", "18 0.47", "19 0.37", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.25", "3 -0.57", "33 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "5 -0.87", "6 -0.56", "7 0.69", "8 -0.37", "9 0.37" } }, { 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 { 62, 10, -1 } }, { 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 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "6 1 4 9 10 12 13 rings", "6 11 14 15 16 17 18 rings", "6 16 17 20 21 22 23 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }