PC-Compounds ::= { { id { id cid 71562776 }, 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 }, element { f, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 18, 19, 19, 19, 22, 22, 22 }, aid2 { 15, 11, 19, 20, 22, 20, 21, 34, 21, 9, 18, 9, 10, 12, 13, 11, 23, 14, 15, 24, 17, 25, 15, 26, 17, 18, 20, 27, 28, 21, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 22449, 10, -4 }, { 35935, 10, -4 }, { -58373, 10, -4 }, { -56148, 10, -4 }, { 68718, 10, -4 }, { 51727, 10, -4 }, { -19429, 10, -4 }, { 2857, 10, -4 }, { -10899, 10, -4 }, { 12887, 10, -4 }, { 26147, 10, -4 }, { 6086, 10, -4 }, { -14675, 10, -4 }, { 29377, 10, -4 }, { 19346, 10, -4 }, { -37144, 10, -4 }, { -28066, 10, -4 }, { -32364, 10, -4 }, { 48944, 10, -4 }, { -51195, 10, -4 }, { 56223, 10, -4 }, { -72401, 10, -4 }, { 10514, 10, -4 }, { -1587, 10, -4 }, { -7569, 10, -4 }, { 39531, 10, -4 }, { -31236, 10, -4 }, { -3873, 10, -3 }, { 54578, 10, -4 }, { 48426, 10, -4 }, { -76677, 10, -4 }, { -77249, 10, -4 }, { -74044, 10, -4 }, { 73702, 10, -4 } }, y { { -37454, 10, -4 }, { 6286, 10, -4 }, { 833, 10, -4 }, { 17188, 10, -4 }, { 15043, 10, -4 }, { 2813, 10, -3 }, { -9249, 10, -4 }, { -7202, 10, -4 }, { -2781, 10, -4 }, { 1789, 10, -4 }, { -2477, 10, -4 }, { -20459, 10, -4 }, { 7353, 10, -4 }, { -15733, 10, -4 }, { -24725, 10, -4 }, { 467, 10, -3 }, { 11092, 10, -4 }, { -5344, 10, -4 }, { 4036, 10, -4 }, { 835, 10, -3 }, { 1712, 10, -3 }, { 3532, 10, -4 }, { 12145, 10, -4 }, { -27608, 10, -4 }, { 1231, 10, -3 }, { -19519, 10, -4 }, { 19012, 10, -4 }, { -10876, 10, -4 }, { -2412, 10, -4 }, { -279, 10, -4 }, { -3218, 10, -4 }, { 1676, 10, -4 }, { 13855, 10, -4 }, { 23434, 10, -4 } }, z { { -5467, 10, -4 }, { 7392, 10, -4 }, { 7154, 10, -4 }, { -8892, 10, -4 }, { -4253, 10, -4 }, { 3413, 10, -4 }, { 6996, 10, -4 }, { -506, 10, -4 }, { -1261, 10, -4 }, { 3114, 10, -4 }, { 3834, 10, -4 }, { -3403, 10, -4 }, { -9923, 10, -4 }, { 936, 10, -4 }, { -2681, 10, -4 }, { -1774, 10, -4 }, { -10123, 10, -4 }, { 6523, 10, -4 }, { 1977, 10, -4 }, { -1755, 10, -4 }, { 608, 10, -4 }, { 8092, 10, -4 }, { 5457, 10, -4 }, { -6277, 10, -4 }, { -16461, 10, -4 }, { 1629, 10, -4 }, { -16853, 10, -4 }, { 13353, 10, -4 }, { 8801, 10, -4 }, { -8097, 10, -4 }, { 15552, 10, -4 }, { -1538, 10, -4 }, { 11321, 10, -4 }, { -5246, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0443F61800000001" }, { 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 { 662163, 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 { 40661, 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 { "10 15 17968096442770175321", "10165383 225 18413109489594538552", "10411042 1 17836368143147619486", "106641 1 17968101954109930601", "10835480 77 18334851663852434965", "11724838 91 18114181981800683175", "11796584 16 13110956539970409684", "12236239 1 16773789265054851435", "12403259 118 17896319306418822068", "12403259 415 18115869603484929999", "12670543 26 11887958744082978737", "12730499 353 18411141316214568802", "13533116 47 18059292050876969235", "13631057 29 17986380308277349647", "13955234 65 18338515223394849538", "14251732 16 18335422391801192483", "14251752 14 13254805616014415945", "14461889 52 17967823777193375875", "14790565 3 18266459995804585324", "15183329 4 13398640436909187757", "15475509 35 16371557082792919330", "15961568 22 18113337492346530188", "17844677 252 18269280050124931369", "17980427 23 17604150457761909310", "18335252 114 18341606011015726300", "18335252 98 18411142459519947027", "19784866 170 18334857233717531652", "204376 136 18340766031149781570", "20612939 158 18200878375067344774", "20645477 70 18200593566763827271", "21049683 271 18117850902454664614", "21315764 119 13614249182822963969", "220451 1 17632571639945398703", "22224240 67 18334574676657047443", "23557571 272 17386290865691332430", "23559900 14 17677907729178104519", "2916195 48 18113897139812445873", "293599 30 18340205284619883336", "34797466 226 18060145310485822231", "3545911 37 18408605850800571033", "4073 2 18335145289402343987", "4340502 62 17385441020850147962", "5104073 3 18042688300068653617", "5385378 56 18412824664738516130", "59682541 35 18187372064895374777", "59682541 52 16773251625813237220", "6025842 7 18271524200264707366", "621550 34 18260825951820108654", "6438161 24 12031793526645104092", "77188 2 17690558590383632350", "8272917 22 18271806779026680134" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41115, 10, -2 }, { 159, 10, -1 }, { 254, 10, -2 }, { 87, 10, -2 }, { 592, 10, -2 }, { 144, 10, -2 }, { -5, 10, -2 }, { -1144, 10, -2 }, { 21, 10, -1 }, { -418, 10, -2 }, { -46, 10, -2 }, { 62, 10, -2 }, { -9, 10, -2 }, { 96, 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 { 883658, 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 { 2283, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 37, 46, 51, 27, 20, 40, 41, 30, 56, 5, 23, 7, 26, 6, 62, 32, 39, 29, 63, 58, 52, 59, 36, 42, 13, 31, 22, 44, 28, 35, 9, 34, 54, 57, 48, 53, 12, 16, 38, 49, 19, 17, 64, 3, 43, 8, 21, 45, 4, 60, 11, 24, 55, 61, 33, 18, 50, 25, 47, 15, 10, 2, 14 } } } } }, 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 { "28", "1 -0.19", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.19", "16 0.09", "17 -0.15", "18 0.16", "19 0.34", "2 -0.36", "20 0.63", "21 0.66", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.43", "34 0.5", "4 -0.57", "5 -0.65", "6 -0.57", "7 -0.62", "9 0.31" } }, { 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 { "8", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 5 6 21 anion", "6 7 9 13 16 17 18 rings", "6 8 10 11 12 14 15 rings" } } }, count { heavy-atom 22, 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 1 } } }