PC-Compounds ::= { { id { id cid 56821011 }, 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 }, element { o, o, o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 17, 23, 12, 24, 11, 13, 7, 11, 27, 10, 13, 29, 8, 25, 26, 12, 16, 11, 13, 14, 15, 17, 18, 15, 28, 30, 19, 31, 21, 20, 32, 20, 33, 34, 22, 35, 23, 36, 37, 38, 39, 40 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 57871, 10, -4 }, { -35557, 10, -4 }, { -10128, 10, -4 }, { 1166, 10, -4 }, { -15028, 10, -4 }, { 23454, 10, -4 }, { -28921, 10, -4 }, { -37986, 10, -4 }, { 6804, 10, -4 }, { 33535, 10, -4 }, { -6838, 10, -4 }, { -40884, 10, -4 }, { 10024, 10, -4 }, { 16744, 10, -4 }, { 30475, 10, -4 }, { -43533, 10, -4 }, { 4741, 10, -3 }, { -49329, 10, -4 }, { -51978, 10, -4 }, { -54877, 10, -4 }, { 51776, 10, -4 }, { 65822, 10, -4 }, { 69038, 10, -4 }, { -39057, 10, -4 }, { -31462, 10, -4 }, { -30093, 10, -4 }, { -11309, 10, -4 }, { 14996, 10, -4 }, { 25915, 10, -4 }, { 37984, 10, -4 }, { -41359, 10, -4 }, { -52031, 10, -4 }, { -56294, 10, -4 }, { -61454, 10, -4 }, { 4583, 10, -3 }, { 72737, 10, -4 }, { 78314, 10, -4 }, { -35438, 10, -4 }, { -49797, 10, -4 }, { -33941, 10, -4 } }, y { { -583, 10, -3 }, { 18528, 10, -4 }, { -26068, 10, -4 }, { 13057, 10, -4 }, { -6184, 10, -4 }, { 7599, 10, -4 }, { -8871, 10, -4 }, { -4495, 10, -4 }, { -9997, 10, -4 }, { -1827, 10, -4 }, { -15029, 10, -4 }, { 901, 10, -3 }, { 4554, 10, -4 }, { -18982, 10, -4 }, { -14871, 10, -4 }, { -14106, 10, -4 }, { 281, 10, -3 }, { 12904, 10, -4 }, { -10211, 10, -4 }, { 3294, 10, -4 }, { 15801, 10, -4 }, { 15098, 10, -4 }, { 1727, 10, -4 }, { 32085, 10, -4 }, { -363, 10, -3 }, { -19587, 10, -4 }, { 267, 10, -3 }, { -29663, 10, -4 }, { 1741, 10, -3 }, { -2269, 10, -3 }, { -24664, 10, -4 }, { 2319, 10, -3 }, { -17693, 10, -4 }, { 6314, 10, -4 }, { 24823, 10, -4 }, { 23307, 10, -4 }, { -3752, 10, -4 }, { 35301, 10, -4 }, { 3382, 10, -3 }, { 38278, 10, -4 } }, z { { -285, 10, -3 }, { 9693, 10, -4 }, { 504, 10, -4 }, { 2412, 10, -4 }, { 11654, 10, -4 }, { 315, 10, -4 }, { 14611, 10, -4 }, { 3472, 10, -4 }, { 3093, 10, -4 }, { -229, 10, -4 }, { 485, 10, -3 }, { 1529, 10, -4 }, { 1931, 10, -4 }, { 2527, 10, -4 }, { 8, 10, -2 }, { -4979, 10, -4 }, { -2089, 10, -4 }, { -8867, 10, -4 }, { -15376, 10, -4 }, { -17321, 10, -4 }, { -3267, 10, -4 }, { -4858, 10, -4 }, { -4534, 10, -4 }, { 6979, 10, -4 }, { 23894, 10, -4 }, { 16617, 10, -4 }, { 14951, 10, -4 }, { 3381, 10, -4 }, { -512, 10, -4 }, { 39, 10, -3 }, { -3604, 10, -4 }, { -10988, 10, -4 }, { -2196, 10, -3 }, { -25421, 10, -4 }, { -3042, 10, -4 }, { -6084, 10, -4 }, { -5322, 10, -4 }, { -2846, 10, -4 }, { 8254, 10, -4 }, { 14421, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0363051300000001" }, { 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 { 635341, 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 { 45673, 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 { "10554248 39 18187081750839350974", "10595046 47 18412822465203713303", "10670039 82 18411979148296100440", "11036077 4 10953461817514958125", "11089746 13 18411698799148966736", "12166972 35 13326858859751802386", "12422481 6 16370725971918188638", "12616971 3 11023820699603562186", "13103583 49 11097858462891660071", "13782708 43 14476692871320151036", "13941219 33 9295300447251555141", "14251764 75 17693102860227340761", "14528608 73 18342174479685156786", "14790565 3 18336273413869857504", "14931854 50 18340754971851607645", "15183329 4 18334292055229997630", "15348495 7 12107796228390141972", "15716309 27 11312058755325487078", "17780758 139 10737284645596282639", "17980427 23 18335150781889990725", "18335252 98 18187087270078132291", "18608769 82 18261961847018111099", "18927931 339 14189578546398481261", "20281389 69 17530963596683798460", "21033648 144 17968374555357296271", "21150785 3 18130784598537212142", "21236236 1 18411985741002327977", "21279426 13 18338525136337104382", "22393880 68 18060128826269536041", "22950370 63 9439398034451380658", "23402539 116 18202285800957534776", "23402655 69 18413105035365299395", "23559900 14 18270955872785404393", "2838139 119 18409732846261944184", "312425 54 11097858509993882524", "328310 630 17968391125188332196", "351380 3 11600006548214290132", "4169191 19 17895484742934582276", "465052 167 10375878485287765280", "5104073 3 17967822600087454954", "5283173 99 18343022185859936112", "531348 171 18131352964497349207", "5486654 36 10087623928349111341", "59755656 215 18409456856676064494", "6328613 192 18041569147766689292", "7226269 152 15140676981759717660", "7495541 125 11384110856443466194", "999808 66 12751237051688809981" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46047, 10, -2 }, { 167, 10, -1 }, { 241, 10, -2 }, { 113, 10, -2 }, { 1592, 10, -2 }, { 8, 10, -1 }, { -15, 10, -2 }, { 63, 10, -1 }, { -607, 10, -2 }, { -178, 10, -2 }, { 43, 10, -2 }, { -184, 10, -2 }, { 1, 10, -2 }, { -87, 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 { 1001949, 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 { 2488, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 129, 36, 124, 33, 86, 121, 87, 119, 80, 91, 70, 126, 125, 73, 50, 99, 71, 81, 137, 100, 106, 4, 18, 136, 68, 144, 24, 40, 140, 27, 88, 118, 108, 60, 29, 94, 90, 47, 97, 44, 96, 55, 43, 75, 103, 113, 122, 14, 117, 52, 25, 133, 85, 141, 49, 84, 64, 39, 131, 115, 54, 127, 77, 9, 102, 138, 61, 111, 78, 57, 132, 89, 42, 56, 120, 48, 134, 34, 11, 59, 51, 83, 128, 21, 107, 53, 19, 142, 93, 79, 7, 130, 37, 41, 13, 22, 82, 109, 35, 116, 139, 92, 38, 32, 110, 98, 74, 72, 114, 104, 101, 45, 26, 123, 12, 16, 66, 20, 31, 8, 69, 3, 67, 65, 15, 76, 95, 17, 112, 63, 23, 2, 30, 28, 6, 5, 105, 58, 46, 143, 135, 10 } } } } }, 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 { "35", "1 -0.28", "10 0.15", "11 0.62", "12 0.08", "13 0.62", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.01", "24 0.28", "27 0.37", "28 0.15", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.73", "6 -0.54", "7 0.44", "8 -0.14", "9 0.03" } }, { 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 { 6, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 1 17 21 22 23 rings", "6 6 9 10 13 14 15 rings", "6 8 12 16 18 19 20 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 7 } } }