PC-Compounds ::= { { id { id cid 46843925 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25 }, aid2 { 6, 11, 12, 23, 9, 8, 9, 10, 22, 42, 43, 7, 12, 26, 9, 27, 28, 11, 14, 13, 29, 30, 15, 16, 18, 20, 17, 31, 19, 32, 21, 33, 19, 34, 22, 35, 36, 24, 37, 23, 38, 25, 39, 25, 40, 41 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 12, below 26, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 12456, 10, -4 }, { 32779, 10, -4 }, { 12073, 10, -4 }, { -3938, 10, -4 }, { -20567, 10, -4 }, { 25456, 10, -4 }, { 20167, 10, -4 }, { -7358, 10, -4 }, { 9168, 10, -4 }, { -14955, 10, -4 }, { -245, 10, -4 }, { 36382, 10, -4 }, { -23618, 10, -4 }, { -18451, 10, -4 }, { -4091, 10, -4 }, { 49673, 10, -4 }, { -22111, 10, -4 }, { -18098, 10, -4 }, { -14889, 10, -4 }, { -37187, 10, -4 }, { 5455, 10, -3 }, { -26144, 10, -4 }, { 43891, 10, -4 }, { -45232, 10, -4 }, { -39711, 10, -4 }, { 30186, 10, -4 }, { 28366, 10, -4 }, { 16526, 10, -4 }, { -20622, 10, -4 }, { -11073, 10, -4 }, { -24255, 10, -4 }, { 1179, 10, -4 }, { 55178, 10, -4 }, { -30582, 10, -4 }, { -7533, 10, -4 }, { -17749, 10, -4 }, { -41635, 10, -4 }, { 64578, 10, -4 }, { 42639, 10, -4 }, { -55796, 10, -4 }, { -46086, 10, -4 }, { -10729, 10, -4 }, { -26396, 10, -4 } }, y { { 7093, 10, -4 }, { -13594, 10, -4 }, { -864, 10, -3 }, { 4742, 10, -4 }, { -35002, 10, -4 }, { 9688, 10, -4 }, { 11087, 10, -4 }, { 15465, 10, -4 }, { 1324, 10, -4 }, { -2561, 10, -4 }, { 17997, 10, -4 }, { -819, 10, -4 }, { -9448, 10, -4 }, { 23596, 10, -4 }, { 28654, 10, -4 }, { -225, 10, -4 }, { 34208, 10, -4 }, { -18971, 10, -4 }, { 36782, 10, -4 }, { -6322, 10, -4 }, { -13486, 10, -4 }, { -25369, 10, -4 }, { -21239, 10, -4 }, { -12718, 10, -4 }, { -22243, 10, -4 }, { 19261, 10, -4 }, { 9858, 10, -4 }, { 21301, 10, -4 }, { 4156, 10, -4 }, { -10275, 10, -4 }, { 22256, 10, -4 }, { 30649, 10, -4 }, { 8643, 10, -4 }, { 40475, 10, -4 }, { -21464, 10, -4 }, { 45, 10, -1 }, { 1058, 10, -4 }, { -16959, 10, -4 }, { -31786, 10, -4 }, { -10285, 10, -4 }, { -27158, 10, -4 }, { -37264, 10, -4 }, { -39634, 10, -4 } }, z { { -14464, 10, -4 }, { -96, 10, -4 }, { 22999, 10, -4 }, { 12704, 10, -4 }, { -17835, 10, -4 }, { -1864, 10, -4 }, { 12432, 10, -4 }, { 3785, 10, -4 }, { 16313, 10, -4 }, { 18969, 10, -4 }, { -8135, 10, -4 }, { -3014, 10, -4 }, { 8825, 10, -4 }, { 6797, 10, -4 }, { -16447, 10, -4 }, { -6507, 10, -4 }, { -1498, 10, -4 }, { 256, 10, -4 }, { -13076, 10, -4 }, { 7962, 10, -4 }, { -5685, 10, -4 }, { -9173, 10, -4 }, { -1746, 10, -4 }, { -1468, 10, -4 }, { -10034, 10, -4 }, { -4434, 10, -4 }, { 1964, 10, -3 }, { 14148, 10, -4 }, { 25507, 10, -4 }, { 25736, 10, -4 }, { 15876, 10, -4 }, { -25757, 10, -4 }, { -9302, 10, -4 }, { 1134, 10, -4 }, { 942, 10, -4 }, { -19572, 10, -4 }, { 14582, 10, -4 }, { -7709, 10, -4 }, { 222, 10, -4 }, { -2138, 10, -4 }, { -17339, 10, -4 }, { -17227, 10, -4 }, { -24678, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.08.11" }, value sval "02CAC81500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 886266, 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 { 40606, 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 { "104564 63 18260823770314312657", "10871710 139 18260836946999689579", "11552529 35 18271811185789719696", "11578080 2 18201990032762739192", "12035759 4 17749664095605073385", "12160290 23 18116412770587553057", "12422481 6 17978825348933290073", "12633257 1 17059515009268312771", "12788726 201 18260259724827615928", "13004483 165 18410851087909535511", "13681431 1 17900537092767696597", "13911987 19 16670254010292188988", "14251751 93 18044096761256983928", "14251757 17 15864341519073761174", "14840074 17 18268169654454194990", "14910302 57 18272922822009621170", "14955137 171 18264222460019850139", "15849732 13 18411149039261735969", "17357779 13 17894916256324547876", "1813 80 18263072374392533979", "20602899 9 17985540057691068457", "20626108 58 17914611906834259815", "20775530 9 17984413302796181438", "22620623 9 18337390435525385400", "22907989 373 18191573177822327629", "229495 10 17487879310611556880", "23419403 2 17560218306658808528", "23559900 14 17631728399613870690", "25222932 49 15189081048891441055", "26353 1 18116139155300403565", "3027735 51 18200306607282581111", "340366 18 18196085767365128311", "376196 1 11626383445717788136", "38695281 34 17471006982581892229", "44062 13 18120379753080332094", "46194498 28 17537141911640141551", "463206 1 18265337389789693838", "6913067 236 18267011946784462360", "70251023 43 18336546105073711954", "81228 2 18260264170224873185" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49664, 10, -2 }, { 854, 10, -2 }, { 404, 10, -2 }, { 175, 10, -2 }, { 866, 10, -2 }, { 185, 10, -2 }, { 37, 10, -2 }, { -698, 10, -2 }, { -176, 10, -2 }, { -379, 10, -2 }, { -226, 10, -2 }, { -4, 10, -1 }, { -7, 10, -2 }, { -52, 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 { 1074603, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2719, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.08.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 66, 40, 30, 16, 56, 22, 52, 32, 17, 58, 69, 62, 50, 68, 57, 51, 34, 70, 31, 67, 47, 59, 12, 21, 48, 41, 7, 49, 60, 19, 63, 4, 18, 54, 43, 64, 20, 5, 46, 29, 2, 53, 15, 61, 14, 55, 23, 1, 28, 6, 35, 38, 13, 42, 44, 65, 45, 9, 26, 24, 37, 39, 25, 27, 11, 36, 10, 33, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.33", "10 0.44", "11 0.1", "12 -0.04", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 0.1", "23 -0.01", "24 -0.15", "25 -0.15", "3 -0.57", "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 -0.48", "40 0.15", "41 0.15", "42 0.4", "43 0.4", "5 -0.9", "6 0.41", "7 0.06", "8 0.12", "9 0.57" } }, { 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 { 38, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "5 2 12 16 21 23 rings", "6 13 18 20 22 24 25 rings", "6 8 11 14 15 17 19 rings", "7 1 4 6 7 8 9 11 rings" } } }, count { heavy-atom 25, 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 2 } } }