PC-Compounds ::= { { id { id cid 44142065 }, 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, 42, 43, 44, 45 }, element { s, o, n, n, n, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 15, 22, 20, 26, 8, 11, 30, 8, 21, 10, 21, 8, 9, 10, 9, 12, 13, 27, 14, 15, 28, 29, 17, 18, 14, 31, 32, 16, 19, 33, 20, 34, 23, 35, 22, 25, 24, 37, 36, 24, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 3965, 10, -3 }, { -60423, 10, -4 }, { 23229, 10, -4 }, { 23967, 10, -4 }, { 3712, 10, -4 }, { 2519, 10, -4 }, { -19021, 10, -4 }, { 16391, 10, -4 }, { -5178, 10, -4 }, { -3553, 10, -4 }, { 37417, 10, -4 }, { -27001, 10, -4 }, { -25148, 10, -4 }, { -17424, 10, -4 }, { 41779, 10, -4 }, { 47579, 10, -4 }, { -40024, 10, -4 }, { -21668, 10, -4 }, { 50304, 10, -4 }, { -47715, 10, -4 }, { 17075, 10, -4 }, { 46489, 10, -4 }, { -2936, 10, -3 }, { -42384, 10, -4 }, { 56514, 10, -4 }, { -67724, 10, -4 }, { -422, 10, -4 }, { 40882, 10, -4 }, { 42263, 10, -4 }, { 18767, 10, -4 }, { -35879, 10, -4 }, { -22453, 10, -4 }, { 49755, 10, -4 }, { -44439, 10, -4 }, { -11701, 10, -4 }, { 47372, 10, -4 }, { 22871, 10, -4 }, { -2523, 10, -3 }, { -47804, 10, -4 }, { 6742, 10, -3 }, { 53195, 10, -4 }, { 5388, 10, -3 }, { -7761, 10, -3 }, { -63036, 10, -4 }, { -6931, 10, -3 } }, y { { -17298, 10, -4 }, { -14858, 10, -4 }, { 7181, 10, -4 }, { 30692, 10, -4 }, { 43607, 10, -4 }, { 19657, 10, -4 }, { 8686, 10, -4 }, { 1957, 10, -3 }, { 7901, 10, -4 }, { 323, 10, -2 }, { 6279, 10, -4 }, { -337, 10, -3 }, { 21146, 10, -4 }, { 32791, 10, -4 }, { -8107, 10, -4 }, { -15493, 10, -4 }, { -3299, 10, -4 }, { -1507, 10, -3 }, { -28875, 10, -4 }, { -14927, 10, -4 }, { 42189, 10, -4 }, { -31206, 10, -4 }, { -26699, 10, -4 }, { -26627, 10, -4 }, { -39071, 10, -4 }, { -27097, 10, -4 }, { -1789, 10, -4 }, { 1132, 10, -3 }, { 11284, 10, -4 }, { -517, 10, -4 }, { 22338, 10, -4 }, { 42422, 10, -4 }, { -11476, 10, -4 }, { 5525, 10, -4 }, { -15531, 10, -4 }, { -40389, 10, -4 }, { 51335, 10, -4 }, { -35789, 10, -4 }, { -36001, 10, -4 }, { -38706, 10, -4 }, { -49162, 10, -4 }, { -37381, 10, -4 }, { -25227, 10, -4 }, { -34949, 10, -4 }, { -30218, 10, -4 } }, z { { 17223, 10, -4 }, { 7006, 10, -4 }, { 1487, 10, -4 }, { 1111, 10, -4 }, { -794, 10, -4 }, { -45, 10, -3 }, { -2019, 10, -4 }, { 693, 10, -4 }, { -866, 10, -4 }, { -1183, 10, -4 }, { 267, 10, -3 }, { -2451, 10, -4 }, { -2752, 10, -4 }, { -2332, 10, -4 }, { 2932, 10, -4 }, { -7148, 10, -4 }, { 2544, 10, -4 }, { -7859, 10, -4 }, { -3085, 10, -4 }, { 2131, 10, -4 }, { 331, 10, -4 }, { 9943, 10, -4 }, { -8271, 10, -4 }, { -3275, 10, -4 }, { -11856, 10, -4 }, { 6269, 10, -4 }, { 241, 10, -4 }, { 11782, 10, -4 }, { -581, 10, -3 }, { -339, 10, -3 }, { -3969, 10, -4 }, { -2991, 10, -4 }, { -16969, 10, -4 }, { 7106, 10, -4 }, { -12162, 10, -4 }, { 15583, 10, -4 }, { 638, 10, -4 }, { -12551, 10, -4 }, { -3924, 10, -4 }, { -10963, 10, -4 }, { -9193, 10, -4 }, { -2235, 10, -3 }, { 10589, 10, -4 }, { 12297, 10, -4 }, { -4109, 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 "02A18DF100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 934333, 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 { 40769, 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 18410294692018133350", "10462674 296 18057867221442245150", "10622 236 17679573442603511354", "10928967 22 18336270024877385138", "11103572 95 17683262614001803203", "11135926 11 18049993686846019532", "11409948 41 17983276413160104071", "11455722 242 18338798902618535902", "117089 54 18339935805166077614", "11756154 67 18339085860901179102", "11991303 11 17606961681777908997", "12107183 9 18342188748009944729", "12422481 6 17988649558226361055", "12553582 1 18411125961769594254", "12643181 29 17978224964288217350", "12969540 37 18264481952969486708", "12990986 174 18266168445103168898", "13533116 47 18265617770113512643", "13551218 46 18341050809009363239", "13690498 29 18263935345513878206", "13785724 45 18412553106371916687", "138480 1 14664703457809729924", "13911852 28 18411417345536667119", "13955234 65 18125158500659717937", "13989917 61 18121502620392740995", "14863182 85 17975690911908573164", "14866123 147 18196936557188853401", "15042514 8 18267304235771418685", "15230672 131 17041768587408470494", "15250474 111 17767958002334322767", "15320294 125 17033025305118939722", "15320295 44 18119830027906008350", "15467298 65 17623843926861537263", "15927050 60 17835525203558221198", "16120349 21 18198916820526935875", "17492 89 18410009897627957758", "17859628 70 18266459999872679768", "1979834 28 17561092405386548630", "20028762 73 17836919371902310828", "20775530 9 18342166778671716460", "21279426 13 18260255353384280501", "21307412 95 18124026836869438293", "21421861 104 18192984040061310048", "21478907 32 18410008827896400881", "22033318 11 18054543333603339201", "22849339 104 17763472712447323708", "23559900 14 18339348725959234401", "23569914 152 17905848597977937551", "3421961 26 18339358690093275352", "345986 75 17988370368177566281", "44062 13 18194398884214510262", "44880168 125 17346600725576477774", "463206 1 18334016120292315402", "508706 21 17767120909124140982", "5309563 4 18410576149947532282", "56633871 153 18272088314333756847", "613672 6 18194937730785073318", "6422251 121 18187359918095528027", "70251023 43 18334859454337307273", "7970288 3 18410292484590378138" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5181, 10, -1 }, { 1366, 10, -2 }, { 626, 10, -2 }, { 97, 10, -2 }, { 187, 10, -2 }, { 401, 10, -2 }, { -16, 10, -2 }, { -2154, 10, -2 }, { -134, 10, -2 }, { -217, 10, -2 }, { 57, 10, -2 }, { -83, 10, -2 }, { -78, 10, -2 }, { 88, 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 { 1130471, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2842, 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, 62, 52, 30, 44, 40, 7, 57, 33, 26, 45, 16, 61, 50, 5, 38, 25, 20, 14, 63, 18, 34, 53, 32, 24, 60, 1, 12, 15, 54, 59, 4, 47, 39, 58, 49, 55, 3, 48, 56, 6, 13, 28, 42, 41, 51, 22, 43, 37, 36, 8, 17, 23, 11, 46, 9, 21, 31, 35, 19, 29, 27, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 0.31", "11 0.55", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.18", "2 -0.36", "20 0.08", "21 0.47", "22 -0.11", "23 -0.15", "24 -0.15", "25 0.18", "26 0.28", "27 0.15", "3 -0.87", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "5 -0.62", "8 0.41", "9 -0.15" } }, { 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 { 5, 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 { "8", "1 2 acceptor", "1 3 donor", "3 3 4 8 cation", "3 4 5 21 cation", "5 1 15 16 19 22 rings", "6 12 17 18 20 23 24 rings", "6 4 5 6 8 10 21 rings", "6 6 7 9 10 13 14 rings" } } }, count { heavy-atom 26, 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 } } }