PC-Compounds ::= { { id { id cid 59693505 }, 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 }, element { cl, s, n, n, 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 }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 13, 7, 8, 5, 6, 7, 22, 8, 9, 12, 23, 24, 11, 10, 13, 25, 14, 26, 15, 27, 28, 29, 30, 14, 31, 16, 32, 17, 18, 19, 22, 20, 33, 21, 34, 21, 35, 36 }, order { single, single, single, single, single, double, triple, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 11, ltop 7, lbottom 27, right 15, rtop 16, rbottom 32, parity any, type planar } }, 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 }, conformers { { x { { 6721, 10, -3 }, { 11716, 10, -4 }, { 15902, 10, -4 }, { -33772, 10, -4 }, { 28356, 10, -4 }, { 13774, 10, -4 }, { 605, 10, -3 }, { 28035, 10, -4 }, { 40441, 10, -4 }, { 39757, 10, -4 }, { -7524, 10, -4 }, { 17899, 10, -4 }, { 52158, 10, -4 }, { 51807, 10, -4 }, { -18407, 10, -4 }, { -32636, 10, -4 }, { -41509, 10, -4 }, { -37155, 10, -4 }, { -54901, 10, -4 }, { -50549, 10, -4 }, { -59421, 10, -4 }, { -37234, 10, -4 }, { 19584, 10, -4 }, { 3415, 10, -4 }, { 40897, 10, -4 }, { 39566, 10, -4 }, { -9817, 10, -4 }, { 11959, 10, -4 }, { 16273, 10, -4 }, { 28428, 10, -4 }, { 60971, 10, -4 }, { -16754, 10, -4 }, { -30422, 10, -4 }, { -61956, 10, -4 }, { -54072, 10, -4 }, { -6985, 10, -3 } }, y { { -2764, 10, -4 }, { 10519, 10, -4 }, { -6322, 10, -4 }, { 26116, 10, -4 }, { -1202, 10, -4 }, { -165, 10, -2 }, { -1264, 10, -4 }, { 8455, 10, -4 }, { -4869, 10, -4 }, { 14833, 10, -4 }, { -4774, 10, -4 }, { -30289, 10, -4 }, { 1468, 10, -4 }, { 11158, 10, -4 }, { 3388, 10, -4 }, { -341, 10, -4 }, { 6364, 10, -4 }, { -1091, 10, -3 }, { 25, 10, -2 }, { -14775, 10, -4 }, { -8069, 10, -4 }, { 17277, 10, -4 }, { -13893, 10, -4 }, { -16735, 10, -4 }, { -12341, 10, -4 }, { 22384, 10, -4 }, { -15013, 10, -4 }, { -3318, 10, -3 }, { -37744, 10, -4 }, { -3069, 10, -3 }, { 16041, 10, -4 }, { 13799, 10, -4 }, { -16248, 10, -4 }, { 7619, 10, -4 }, { -22997, 10, -4 }, { -11076, 10, -4 } }, z { { 978, 10, -3 }, { -14546, 10, -4 }, { 3562, 10, -4 }, { 19228, 10, -4 }, { 7, 10, -2 }, { 13637, 10, -4 }, { -3531, 10, -4 }, { -9282, 10, -4 }, { 6793, 10, -4 }, { -13579, 10, -4 }, { -2522, 10, -4 }, { 8715, 10, -4 }, { 2538, 10, -4 }, { -7485, 10, -4 }, { -4999, 10, -4 }, { -411, 10, -3 }, { 4307, 10, -4 }, { -12011, 10, -4 }, { 4825, 10, -4 }, { -11495, 10, -4 }, { -3077, 10, -4 }, { 12551, 10, -4 }, { 22573, 10, -4 }, { 17154, 10, -4 }, { 14651, 10, -4 }, { -21372, 10, -4 }, { 362, 10, -4 }, { -17, 10, -4 }, { 16561, 10, -4 }, { 5807, 10, -4 }, { -10738, 10, -4 }, { -7713, 10, -4 }, { -18678, 10, -4 }, { 11328, 10, -4 }, { -17654, 10, -4 }, { -2677, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038ED9C100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 554117, 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 { 20368, 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 { "10090160 65 18040432196133325714", "11045977 3 14707212144939407228", "11059845 2 17338994136383196890", "11315181 36 18411416245972038421", "11421498 54 18411980221900411200", "11595378 159 18201153261474344817", "12107183 9 17693099561269334051", "12166972 35 18187645855416509045", "12236239 1 18410011048183210725", "12596602 18 18412543232162897513", "12788726 201 18202847630826513851", "12916748 109 17846785117290650756", "13631057 29 18264768947327507475", "13862211 1 17749380452387238050", "14251764 18 18334574668668577324", "14386348 63 15791452621568257025", "14849402 71 18339640174425435432", "16988056 13 15387273959843986105", "17349148 13 17967532376177893841", "17844677 252 17489591190107086664", "19377110 9 18411422791401984267", "19489759 90 17988926673652555885", "200 152 18113613500177343621", "20028762 73 18408036321585714438", "20511986 3 18337381652797501481", "20645477 70 17458337529090407774", "21033648 144 17677611041373834828", "21033648 29 16443612606039392733", "21033650 10 17843434875512700772", "21054139 6 18336255851237368655", "21065198 48 18340767036124454907", "21133410 230 14450795665839968835", "21267235 1 17748821883637919314", "21623969 137 17603310362206173563", "21792961 116 16081365212683987514", "221357 26 12895076184925971147", "22224240 67 18334005121497657538", "2297311 6 17417820569242123085", "23402539 116 18201997750670769917", "23536379 177 17775287153697616750", "23557571 272 17131847455665062837", "23559900 14 13262403284148361191", "23569917 315 18261114088745854642", "23569943 247 17972593283000796194", "3004659 81 10665234760797686963", "335352 9 17967250923815554742", "34797466 226 16988289784387925996", "3633792 109 18188480286685249815", "42630746 31 18260547810318521414", "465052 167 16877657955667554930", "474 4 18114751519986133660", "5104073 3 17489039145239328771", "542803 24 18413109476477294461", "7495541 125 16917064516193207178", "7808743 9 17774169976922555145", "9849439 229 17125660315190141273" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44851, 10, -2 }, { 1528, 10, -2 }, { 205, 10, -2 }, { 145, 10, -2 }, { 14, 10, -2 }, { 74, 10, -2 }, { 26, 10, -2 }, { -63, 10, -2 }, { 116, 10, -2 }, { -2, 10, -1 }, { 61, 10, -2 }, { 81, 10, -2 }, { -52, 10, -2 }, { -296, 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 { 954415, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2522, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 14, 6, 7, 5, 12, 10, 9, 13, 8, 3, 1, 4, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 -0.15", "11 -0.11", "13 0.18", "14 -0.15", "15 -0.18", "16 0.03", "17 0.07", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.48", "25 0.15", "26 0.15", "27 0.15", "3 -0.18", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.56", "5 0.33", "6 0.51", "7 0.33", "8 0.04", "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 { 3, 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 { "4", "1 4 acceptor", "5 2 3 5 7 8 rings", "6 16 17 18 19 20 21 rings", "6 5 8 9 10 13 14 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }