PC-Compound ::= { id { id cid 64962658 }, 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, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 15, 9, 11, 9, 10, 14, 6, 11, 24, 7, 9, 20, 8, 21, 22, 12, 13, 23, 11, 25, 26, 27, 28, 32, 29, 30, 31, 15, 16, 17, 18, 33, 19, 34, 19, 35, 36 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 9, below 20, 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 }, conformers { { x { { -21653, 10, -4 }, { -816, 10, -4 }, { 1439, 10, -3 }, { -5362, 10, -4 }, { 18301, 10, -4 }, { 17309, 10, -4 }, { 25854, 10, -4 }, { 40572, 10, -4 }, { 2694, 10, -4 }, { 1, 10, -1 }, { 11525, 10, -4 }, { 48209, 10, -4 }, { 47434, 10, -4 }, { -1955, 10, -3 }, { -27876, 10, -4 }, { -24916, 10, -4 }, { -41569, 10, -4 }, { -38609, 10, -4 }, { -46936, 10, -4 }, { 20646, 10, -4 }, { 25313, 10, -4 }, { 21731, 10, -4 }, { 41105, 10, -4 }, { 25644, 10, -4 }, { -6506, 10, -4 }, { 5568, 10, -4 }, { 43676, 10, -4 }, { 58618, 10, -4 }, { 58091, 10, -4 }, { 43135, 10, -4 }, { 46577, 10, -4 }, { 48231, 10, -4 }, { -18587, 10, -4 }, { -48195, 10, -4 }, { -42785, 10, -4 }, { -57596, 10, -4 } }, y { { 7393, 10, -4 }, { 20532, 10, -4 }, { -30568, 10, -4 }, { -2184, 10, -4 }, { -8204, 10, -4 }, { 5279, 10, -4 }, { 7494, 10, -4 }, { 3388, 10, -4 }, { 8718, 10, -4 }, { -14721, 10, -4 }, { -18798, 10, -4 }, { 5381, 10, -4 }, { 11198, 10, -4 }, { -604, 10, -4 }, { 3714, 10, -4 }, { -347, 10, -3 }, { 5167, 10, -4 }, { -2017, 10, -4 }, { 2301, 10, -4 }, { 11818, 10, -4 }, { 18087, 10, -4 }, { 1976, 10, -4 }, { -7294, 10, -4 }, { -10257, 10, -4 }, { -22689, 10, -4 }, { -13392, 10, -4 }, { -468, 10, -4 }, { 2128, 10, -4 }, { 8708, 10, -4 }, { 8825, 10, -4 }, { 22001, 10, -4 }, { 15907, 10, -4 }, { -6754, 10, -4 }, { 8526, 10, -4 }, { -4226, 10, -4 }, { 3438, 10, -4 } }, z { { -23359, 10, -4 }, { -3342, 10, -4 }, { -7228, 10, -4 }, { 705, 10, -4 }, { -10741, 10, -4 }, { -5584, 10, -4 }, { 6812, 10, -4 }, { 497, 10, -3 }, { -3106, 10, -4 }, { 4886, 10, -4 }, { -5149, 10, -4 }, { 18082, 10, -4 }, { -6246, 10, -4 }, { 2655, 10, -4 }, { -7669, 10, -4 }, { 15207, 10, -4 }, { -544, 10, -3 }, { 17436, 10, -4 }, { 7113, 10, -4 }, { -13725, 10, -4 }, { 9667, 10, -4 }, { 15342, 10, -4 }, { 2536, 10, -4 }, { -1745, 10, -3 }, { 5329, 10, -4 }, { 14731, 10, -4 }, { 26155, 10, -4 }, { 17064, 10, -4 }, { -6743, 10, -4 }, { -16021, 10, -4 }, { -4657, 10, -4 }, { 21113, 10, -4 }, { 2341, 10, -3 }, { -13376, 10, -4 }, { 27216, 10, -4 }, { 8851, 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 "03DF406200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 743055, 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 { 30446, 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 { "10465860 250 17530960293548350041", "11132069 177 18409448115436129578", "11543360 7 14908178694342007576", "12119455 92 18411692201720607986", "121448 382 17916285303096289534", "12236239 1 17346882230685776493", "124424 183 17530676632723163233", "12633257 1 18041579021648316713", "13140716 1 18194684988722874160", "13583140 156 17023729226110246196", "13675066 3 17676198091949823936", "14115302 16 14273748377565596673", "14178342 30 18342466979727294291", "15219456 202 18260549974644103671", "15309172 13 18412261770213247128", "15375358 24 18261111850913638697", "16945 1 18337689576008266821", "1813 80 12180119835633635330", "18186145 218 17917991707015029392", "18915476 22 18266449919684533343", "19049666 15 17897725362625856005", "19784866 170 18409456864258280648", "20279233 1 18187090546520526179", "204376 136 18342458187870924458", "20600515 1 16588317089761696357", "20645477 70 18199745843620182423", "22079108 93 17846217816704313251", "22182313 1 18189051988795492327", "23402539 116 17022893576046122287", "23419403 2 16738296905003781630", "23557571 272 17531249392160310589", "23558518 356 17829599566028994156", "23559900 14 17313958385331196230", "2748010 2 18117561725662004023", "34934 24 17274822437376881369", "4072396 5 18261101959487892232", "42 15 16225763016958275168", "4340502 62 18202571696146903979", "465052 167 17749397004468335378", "474 4 17632007662920021392", "5104073 3 18266752290177948659", "568465 68 18262249905604432977", "57100710 210 16660637483699570087", "58807428 26 18412818106213055634", "59755656 520 17917705834213327958", "633830 44 17632294618507064232", "77492 1 17346599621827267167", "81228 2 17898584076670264269" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37118, 10, -2 }, { 917, 10, -2 }, { 176, 10, -2 }, { 165, 10, -2 }, { 295, 10, -2 }, { 15, 10, -2 }, { 32, 10, -2 }, { -96, 10, -2 }, { -412, 10, -2 }, { 1, 10, -2 }, { 74, 10, -2 }, { 37, 10, -2 }, { 53, 10, -2 }, { 12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 766438, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2126, 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, 17, 30, 39, 22, 44, 42, 15, 28, 36, 35, 23, 26, 38, 50, 21, 19, 46, 34, 18, 40, 29, 25, 8, 37, 5, 10, 13, 47, 9, 16, 32, 7, 45, 51, 33, 20, 14, 24, 41, 31, 43, 48, 27, 11, 6, 12, 3, 49, 1, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "20", "1 -0.18", "10 0.36", "11 0.57", "14 0.12", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "24 0.37", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.48", "5 -0.73", "6 0.36", "9 0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 38, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 8 12 13 hydrophobe", "6 14 15 16 17 18 19 rings", "6 4 5 6 9 10 11 rings" } } }, count { heavy-atom 19, 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 6 } }