PC-Compounds ::= { { id { id cid 9931954 }, 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 }, element { f, o, n, n, n, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 24, 24 }, aid2 { 17, 14, 9, 10, 27, 12, 14, 30, 23, 24, 39, 7, 8, 9, 10, 11, 12, 25, 26, 13, 15, 14, 16, 28, 29, 18, 19, 17, 31, 17, 32, 21, 33, 22, 34, 21, 22, 23, 35, 36, 37, 38, 40, 41, 42 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, 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, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -5315, 10, -3 }, { -4731, 10, -3 }, { -5389, 10, -4 }, { -27001, 10, -4 }, { 64393, 10, -4 }, { -7308, 10, -4 }, { -20454, 10, -4 }, { -4101, 10, -4 }, { 1683, 10, -4 }, { -18892, 10, -4 }, { -33518, 10, -4 }, { -14238, 10, -4 }, { 16133, 10, -4 }, { -36362, 10, -4 }, { -29688, 10, -4 }, { -44435, 10, -4 }, { -42515, 10, -4 }, { 23112, 10, -4 }, { 23048, 10, -4 }, { 44004, 10, -4 }, { 37061, 10, -4 }, { 36997, 10, -4 }, { 58915, 10, -4 }, { 79014, 10, -4 }, { 5834, 10, -4 }, { -3807, 10, -4 }, { -1347, 10, -4 }, { -16097, 10, -4 }, { -10486, 10, -4 }, { -29834, 10, -4 }, { -28186, 10, -4 }, { -54653, 10, -4 }, { 17845, 10, -4 }, { 1773, 10, -3 }, { 42398, 10, -4 }, { 42285, 10, -4 }, { 62471, 10, -4 }, { 62469, 10, -4 }, { 61232, 10, -4 }, { 82852, 10, -4 }, { 82787, 10, -4 }, { 82981, 10, -4 } }, y { { -25869, 10, -4 }, { 22711, 10, -4 }, { -16935, 10, -4 }, { 29008, 10, -4 }, { 8078, 10, -4 }, { 5197, 10, -4 }, { -422, 10, -4 }, { 19709, 10, -4 }, { -5255, 10, -4 }, { -14307, 10, -4 }, { 4947, 10, -4 }, { 27438, 10, -4 }, { -525, 10, -3 }, { 19426, 10, -4 }, { -23177, 10, -4 }, { -3945, 10, -4 }, { -17727, 10, -4 }, { -5027, 10, -4 }, { -5473, 10, -4 }, { -525, 10, -3 }, { -5027, 10, -4 }, { -5474, 10, -4 }, { -5248, 10, -4 }, { 7871, 10, -4 }, { 21288, 10, -4 }, { 23512, 10, -4 }, { -26197, 10, -4 }, { 22666, 10, -4 }, { 37558, 10, -4 }, { 38604, 10, -4 }, { -3391, 10, -3 }, { -215, 10, -4 }, { -4841, 10, -4 }, { -5642, 10, -4 }, { -4833, 10, -4 }, { -563, 10, -3 }, { -10657, 10, -4 }, { -11054, 10, -4 }, { 12968, 10, -4 }, { 3036, 10, -4 }, { 18143, 10, -4 }, { 2715, 10, -4 } }, z { { 1198, 10, -4 }, { -6709, 10, -4 }, { 267, 10, -4 }, { 133, 10, -3 }, { -571, 10, -4 }, { -326, 10, -4 }, { -217, 10, -4 }, { -176, 10, -4 }, { -155, 10, -4 }, { 358, 10, -4 }, { -485, 10, -4 }, { 8153, 10, -4 }, { -19, 10, -3 }, { -2086, 10, -4 }, { 868, 10, -4 }, { 0, 10, 0 }, { 732, 10, -4 }, { 11869, 10, -4 }, { -12287, 10, -4 }, { -267, 10, -4 }, { 11831, 10, -4 }, { -12324, 10, -4 }, { -309, 10, -4 }, { -504, 10, -4 }, { 4181, 10, -4 }, { -10457, 10, -4 }, { 559, 10, -4 }, { 17845, 10, -4 }, { 10026, 10, -4 }, { -41, 10, -3 }, { 1342, 10, -4 }, { -205, 10, -4 }, { 2138, 10, -3 }, { -21771, 10, -4 }, { 21296, 10, -4 }, { -21819, 10, -4 }, { 8563, 10, -4 }, { -8928, 10, -4 }, { -8947, 10, -4 }, { 8536, 10, -4 }, { -611, 10, -4 }, { -9311, 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 "00978CB200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 579217, 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 { 50882, 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 { "10319926 262 18269536283721509538", "10366900 7 17560508508961500752", "10411042 1 18122344842552886203", "10498660 4 18339644434293669928", "10595046 47 18335421266820506130", "10730089 173 18410575076653562040", "11315181 36 17676490587960347918", "11578080 2 13972585434032088433", "12107183 9 17686049501608047602", "12236239 1 17894629236777283706", "12403259 415 17775277288215695490", "12596602 18 18114177532589059226", "12788726 201 18333445452535695731", "13073987 5 18334293154678763842", "13140716 1 18339927121215926073", "13403585 85 18411980278214987780", "13631057 29 18261391195407651555", "13782708 43 17632301142789500830", "16087824 20 18410292464460369669", "17844677 252 18411707586673172742", "17980427 23 18260272949095289412", "18336668 15 18113903787847301396", "19427546 20 18333167276172391549", "19489759 90 18260829301963190342", "200 152 16515399672871954934", "20510252 161 18342740680833992915", "20511986 3 17677319529085108320", "21033648 29 17489010605033649074", "21033650 10 18120120341286862982", "21065198 48 18187077335349070362", "21236236 1 18411981351466188327", "21267235 1 18337396044969107827", "21792961 116 17560806494937111646", "2297311 6 18342463659453687150", "23402539 116 18409726253444862582", "23557571 272 18342460352550278902", "23559900 14 18199190590343191782", "283562 15 18410857642467823467", "335352 9 18410568505970661007", "34797466 226 17916598656364392804", "4073 2 18041286526297623602", "4214541 1 18409166584735477484", "445580 37 18337120025201970740", "469060 322 18337411382587005211", "484989 97 18262509412836255159", "5104073 3 18335704880248007562", "59567204 34 18410009927967249973", "6327066 14 18044367232918522573", "67856867 119 18188495795453784404", "7237137 82 18335421270218726853", "7808743 9 18338516314174013944" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46582, 10, -2 }, { 1429, 10, -2 }, { 264, 10, -2 }, { 9, 10, -1 }, { 236, 10, -1 }, { 115, 10, -2 }, { 0, 10, 0 }, { 37, 10, -2 }, { -69, 10, -2 }, { -483, 10, -2 }, { 18, 10, -2 }, { 65, 10, -2 }, { -2, 10, -2 }, { 29, 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 { 1035593, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2498, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 14, 13, 12, 5, 9, 4, 7, 10, 6, 8, 15, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.19", "10 -0.15", "11 0.09", "12 0.3", "13 0.05", "14 0.54", "15 -0.15", "16 -0.15", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.41", "24 0.27", "27 0.27", "3 0.03", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "39 0.36", "4 -0.73", "5 -0.9", "6 -0.18", "8 0.18", "9 -0.2" } }, { 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 { 36, 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 { "10", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "5 3 6 7 9 10 rings", "6 13 18 19 20 21 22 rings", "6 7 10 11 15 16 17 rings", "7 4 6 7 8 11 12 14 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 3 } } }