PC-Compounds ::= { { id { id cid 60698 }, 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, 46, 47, 48, 49, 50, 51, 52 }, element { o, o, n, n, n, n, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28 }, aid2 { 15, 17, 28, 10, 11, 12, 7, 14, 15, 14, 22, 18, 26, 8, 9, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 13, 38, 39, 16, 40, 41, 18, 17, 19, 20, 21, 42, 23, 43, 24, 44, 27, 45, 26, 46, 25, 47, 25, 48, 49, 50, 28, 51, 52 }, order { double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, 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, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -49058, 10, -4 }, { -25902, 10, -4 }, { 15374, 10, -4 }, { -2684, 10, -3 }, { -21178, 10, -4 }, { -43798, 10, -4 }, { -13175, 10, -4 }, { -6735, 10, -4 }, { -4987, 10, -4 }, { 8056, 10, -4 }, { 9743, 10, -4 }, { 29582, 10, -4 }, { 37529, 10, -4 }, { -29608, 10, -4 }, { -37785, 10, -4 }, { 52233, 10, -4 }, { -35114, 10, -4 }, { -40596, 10, -4 }, { 57221, 10, -4 }, { 6053, 10, -3 }, { -40511, 10, -4 }, { -24381, 10, -4 }, { 70824, 10, -4 }, { 74132, 10, -4 }, { 79282, 10, -4 }, { -35491, 10, -4 }, { -3407, 10, -3 }, { -25279, 10, -4 }, { -12753, 10, -4 }, { -1199, 10, -3 }, { -6715, 10, -4 }, { -8925, 10, -4 }, { -5555, 10, -4 }, { 8979, 10, -4 }, { 12307, 10, -4 }, { 14653, 10, -4 }, { 10783, 10, -4 }, { 33528, 10, -4 }, { 31078, 10, -4 }, { 34326, 10, -4 }, { 36108, 10, -4 }, { -47202, 10, -4 }, { 50718, 10, -4 }, { 56614, 10, -4 }, { -48075, 10, -4 }, { -17706, 10, -4 }, { 7483, 10, -3 }, { 80716, 10, -4 }, { 89871, 10, -4 }, { -38055, 10, -4 }, { -35636, 10, -4 }, { -1824, 10, -3 } }, y { { -4176, 10, -4 }, { -23522, 10, -4 }, { 3862, 10, -4 }, { 1643, 10, -4 }, { 24664, 10, -4 }, { 30274, 10, -4 }, { -2523, 10, -4 }, { 5137, 10, -4 }, { -668, 10, -4 }, { 1534, 10, -4 }, { -4093, 10, -4 }, { 848, 10, -4 }, { 4478, 10, -4 }, { 15564, 10, -4 }, { -7505, 10, -4 }, { 1628, 10, -4 }, { -21486, 10, -4 }, { 17705, 10, -4 }, { -10831, 10, -4 }, { 11517, 10, -4 }, { -32849, 10, -4 }, { 37233, 10, -4 }, { -13466, 10, -4 }, { 8882, 10, -4 }, { -3609, 10, -4 }, { 39989, 10, -4 }, { -4321, 10, -3 }, { -37021, 10, -4 }, { -13058, 10, -4 }, { 2735, 10, -4 }, { 15972, 10, -4 }, { -6896, 10, -4 }, { 9662, 10, -4 }, { -8943, 10, -4 }, { 7699, 10, -4 }, { -1985, 10, -4 }, { -14845, 10, -4 }, { 6679, 10, -4 }, { -9738, 10, -4 }, { -1139, 10, -4 }, { 15079, 10, -4 }, { 1011, 10, -3 }, { -18586, 10, -4 }, { 21268, 10, -4 }, { -33874, 10, -4 }, { 45042, 10, -4 }, { -23194, 10, -4 }, { 16555, 10, -4 }, { -566, 10, -3 }, { 50091, 10, -4 }, { -53856, 10, -4 }, { -40608, 10, -4 } }, z { { -8136, 10, -4 }, { 8616, 10, -4 }, { -5467, 10, -4 }, { -3008, 10, -4 }, { -3926, 10, -4 }, { 11678, 10, -4 }, { -4948, 10, -4 }, { -165, 10, -2 }, { 7831, 10, -4 }, { -17995, 10, -4 }, { 5531, 10, -4 }, { -7208, 10, -4 }, { 5342, 10, -4 }, { 504, 10, -4 }, { -4433, 10, -4 }, { 3599, 10, -4 }, { -881, 10, -4 }, { 8014, 10, -4 }, { 7094, 10, -4 }, { -1472, 10, -4 }, { -5692, 10, -4 }, { -264, 10, -4 }, { 5477, 10, -4 }, { -3086, 10, -4 }, { 385, 10, -4 }, { 7401, 10, -4 }, { 1483, 10, -4 }, { 10061, 10, -4 }, { -7908, 10, -4 }, { -25835, 10, -4 }, { -15841, 10, -4 }, { 15937, 10, -4 }, { 11486, 10, -4 }, { -21159, 10, -4 }, { -26015, 10, -4 }, { 15063, 10, -4 }, { 3567, 10, -4 }, { -15634, 10, -4 }, { -9734, 10, -4 }, { 14173, 10, -4 }, { 7833, 10, -4 }, { 11958, 10, -4 }, { 11042, 10, -4 }, { -4224, 10, -4 }, { -13338, 10, -4 }, { -3694, 10, -4 }, { 8175, 10, -4 }, { -7055, 10, -4 }, { -877, 10, -4 }, { 10343, 10, -4 }, { 521, 10, -4 }, { 17429, 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 "0000ED1A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 885022, 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 { 40598, 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 { "10290309 65 17904764384047930581", "10319926 262 18271231777753449984", "10411042 1 18123469651416696847", "10595046 47 18335138739608306924", "10816530 145 18201446847927275305", "11049842 53 18048064920138819486", "11101153 10 18194123143098839420", "11315181 36 18333731347043815636", "11545043 162 18202278130821054354", "12082328 90 18413670219682721564", "12107183 9 17975688395204729618", "12788726 201 18118986907585714815", "12988421 55 18052261696140930569", "13009979 54 18042695068557206103", "13583140 156 17917708007134476490", "13631057 29 18337386157648606186", "14565420 104 17552379682845111049", "14844126 61 18336271223367900363", "14856354 85 18411984684635240614", "15021287 119 16950570965288347972", "15183329 4 18114176411855860914", "15230672 131 18193558857827502210", "15250474 111 18188475905550069994", "15799311 1 18262245430728889522", "15876981 60 18408608092763632804", "16990350 14 17117203893608775344", "17780758 139 18335138717310732727", "17844677 252 18412267276836425040", "17980427 26 17621027665222601141", "18927931 339 18342460386620198759", "20771845 35 17126466639348981035", "21033648 29 17417514866260106512", "21130935 74 18409721852153521394", "21236236 1 18410572881582291392", "21304303 172 18271246131882331663", "21796203 349 17542256856701941139", "21814621 53 18060127714601280186", "22956985 138 17402046094661039943", "23081809 10 17894633656804754028", "23522609 53 17896623747066141924", "23559900 14 18264760137515542497", "25147074 1 17895491318165067324", "255183 313 18269295503580761105", "3418910 222 18119534477879180996", "3504750 166 18261946359175968358", "3610482 184 18041581182106342284", "3633792 109 18115853119658917751", "3663271 9 18408881837848340264", "4073 2 18410859846197561034", "4144715 1 18341620300355972144", "497634 4 18259979392755239948", "57527293 21 17557712653040515295", "57527306 92 15575260018887187927", "57634706 229 17843984558233420601", "58260988 114 16516268321971363027", "5969126 39 18129935793183459223", "59755656 520 18335699386488794200", "6700243 42 17769975498717462604", "7288768 16 17558851493879195105", "9981440 41 17632015235005139407" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54456, 10, -2 }, { 1734, 10, -2 }, { 458, 10, -2 }, { 113, 10, -2 }, { 4317, 10, -2 }, { 66, 10, -2 }, { 25, 10, -2 }, { 147, 10, -2 }, { -208, 10, -2 }, { -1135, 10, -2 }, { -133, 10, -2 }, { -34, 10, -2 }, { -6, 10, -2 }, { -129, 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 { 1178514, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2964, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 113, 79, 17, 87, 106, 77, 107, 126, 128, 25, 71, 85, 23, 55, 90, 64, 51, 120, 2, 22, 19, 61, 45, 93, 86, 15, 101, 81, 111, 30, 50, 42, 80, 41, 31, 48, 124, 122, 36, 66, 76, 67, 27, 44, 125, 35, 123, 119, 127, 34, 63, 72, 129, 8, 95, 73, 14, 68, 20, 105, 65, 116, 7, 47, 43, 121, 5, 117, 4, 10, 92, 37, 96, 60, 109, 115, 102, 114, 16, 110, 100, 6, 108, 32, 26, 75, 18, 3, 33, 24, 74, 29, 11, 53, 69, 98, 112, 54, 40, 84, 94, 104, 9, 58, 49, 21, 52, 91, 57, 78, 13, 103, 38, 97, 88, 62, 89, 70, 59, 118, 99, 28, 12, 56, 83, 82, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.57", "10 0.27", "11 0.27", "12 0.27", "13 0.14", "14 0.43", "15 0.71", "16 -0.14", "17 0.05", "18 0.16", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 0.16", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "27 -0.15", "28 -0.01", "3 -0.81", "4 -0.48", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "6 -0.62", "7 0.3" } }, { 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 { 82, 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 1 acceptor", "1 2 acceptor", "1 3 cation", "1 6 acceptor", "5 2 17 21 27 28 rings", "6 16 19 20 23 24 25 rings", "6 3 7 8 9 10 11 rings", "6 5 6 14 18 22 26 rings" } } }, count { heavy-atom 28, 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 } } }