PC-Compounds ::= { { id { id cid 61395455 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 8, 15, 7, 15, 20, 31, 20, 9, 15, 10, 11, 12, 13, 14, 9, 16, 17, 20, 21, 22, 13, 23, 14, 24, 25, 26, 18, 27, 19, 28, 19, 29, 30 }, order { single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, double, double, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 32287, 10, -4 }, { 5811, 10, -4 }, { -59633, 10, -4 }, { -37071, 10, -4 }, { 14619, 10, -4 }, { -3291, 10, -3 }, { -7138, 10, -4 }, { 37998, 10, -4 }, { 27046, 10, -4 }, { -46685, 10, -4 }, { -26476, 10, -4 }, { -26457, 10, -4 }, { -1359, 10, -3 }, { -13571, 10, -4 }, { 16181, 10, -4 }, { 51219, 10, -4 }, { 29437, 10, -4 }, { 53307, 10, -4 }, { 42573, 10, -4 }, { -46945, 10, -4 }, { -52171, 10, -4 }, { -52165, 10, -4 }, { -31386, 10, -4 }, { -31352, 10, -4 }, { -8632, 10, -4 }, { -8598, 10, -4 }, { 59649, 10, -4 }, { 21123, 10, -4 }, { 63463, 10, -4 }, { 44391, 10, -4 }, { -59795, 10, -4 } }, y { { -19253, 10, -4 }, { -21772, 10, -4 }, { 19977, 10, -4 }, { 22336, 10, -4 }, { -462, 10, -4 }, { -5742, 10, -4 }, { -16417, 10, -4 }, { -2984, 10, -4 }, { 5706, 10, -4 }, { -33, 10, -4 }, { -8413, 10, -4 }, { -8407, 10, -4 }, { -13751, 10, -4 }, { -13745, 10, -4 }, { -13495, 10, -4 }, { 1748, 10, -4 }, { 1962, 10, -3 }, { 15562, 10, -4 }, { 244, 10, -2 }, { 15126, 10, -4 }, { -3535, 10, -4 }, { -3549, 10, -4 }, { -6362, 10, -4 }, { -6351, 10, -4 }, { -15811, 10, -4 }, { -15801, 10, -4 }, { -5094, 10, -4 }, { 26613, 10, -4 }, { 19433, 10, -4 }, { 35112, 10, -4 }, { 29785, 10, -4 } }, z { { -17, 10, -4 }, { -4, 10, -4 }, { -46, 10, -3 }, { 441, 10, -4 }, { -7, 10, -4 }, { 25, 10, -4 }, { 6, 10, -4 }, { -19, 10, -4 }, { -12, 10, -4 }, { 41, 10, -4 }, { -1206, 10, -3 }, { 121, 10, -2 }, { -1207, 10, -3 }, { 12091, 10, -4 }, { -1, 10, -3 }, { -27, 10, -4 }, { -1, 10, -3 }, { -26, 10, -4 }, { -18, 10, -4 }, { 37, 10, -4 }, { 8868, 10, -4 }, { -8786, 10, -4 }, { -21536, 10, -4 }, { 21583, 10, -4 }, { -21517, 10, -4 }, { 2153, 10, -3 }, { -33, 10, -4 }, { -4, 10, -4 }, { -31, 10, -4 }, { -18, 10, -4 }, { -455, 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 "03A8D1FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 466161, 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 { 30576, 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 { "10411042 1 17617941327309726594", "11089746 13 18341043099489741326", "11370993 144 18113336410040741970", "11552529 35 17243023616019176642", "12107183 9 18263634070590649354", "12596602 18 16588029043068817457", "12633257 1 16153713162519862805", "12788726 201 17203333239363985497", "13103583 49 12613037141770668573", "13402501 40 18408322177054520469", "13544653 18 10015579540903017343", "13740256 8 9223237347097156706", "13785724 45 17906448823615552898", "14123255 352 18410575080637351341", "1420 369 8502376641427069700", "14251764 38 18270405966769018977", "14790565 3 17758405450129697340", "15163728 17 17345208722480595797", "15188451 53 15864649374593951523", "15196674 1 18410856563971719105", "17834072 32 18412546513338459501", "17959699 21 18413388756657242440", "193927 3 11386358227781482738", "20157964 124 18340768148515807199", "20374829 77 11312060928721519423", "21033648 29 18340482378318716904", "21421861 104 17822838794332457330", "21503847 285 18336547131834840810", "21864079 5 18411135857178993906", "22289505 5 18272092673930543420", "23227448 37 18341332275226931727", "23402655 69 18272368685329188382", "23559900 14 18341894039854307986", "270888 7 18410854373523028617", "27216 239 18188775083906869795", "2838139 119 18338509721736597405", "335352 9 18410856543420250486", "3472631 163 18272088284220909181", "351380 180 18410292484774247337", "4028521 119 18131636711358323704", "4259306 186 9727627289753589889", "465052 167 7853566933284099257", "474 4 18410009927181233931", "5104073 3 18040432196122926418", "543358 83 18411982438747126442", "57724786 102 18040998488220137188", "59682541 35 18114477708470834873", "6328613 192 18189343519330314676", "633830 44 18409162199500704022", "76465 3 10159710079302518670", "8272917 22 18341613690211711598" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39285, 10, -2 }, { 1254, 10, -2 }, { 265, 10, -2 }, { 91, 10, -2 }, { 241, 10, -2 }, { 93, 10, -2 }, { 0, 10, 0 }, { 918, 10, -2 }, { 4, 10, -2 }, { -21, 10, -2 }, { 0, 10, 0 }, { 61, 10, -2 }, { -33, 10, -2 }, { 1, 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 { 848716, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 216, 10, 0 } } } } }, 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 { 1, 38, 46, 10, 36, 13, 25, 44, 55, 30, 23, 35, 51, 47, 21, 5, 16, 6, 4, 27, 34, 39, 31, 40, 33, 12, 28, 19, 32, 56, 8, 3, 2, 24, 54, 11, 7, 20, 50, 53, 18, 48, 43, 17, 49, 45, 41, 52, 37, 29, 14, 42, 9, 26, 15, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 0.2", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.44", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.15", "20 0.66", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.5", "4 -0.57", "5 -0.57", "6 -0.14", "7 0.08", "8 0.04", "9 0.23" } }, { 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 { 4, 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 { "6", "1 3 acceptor", "1 4 acceptor", "3 3 4 20 anion", "5 1 5 8 9 15 rings", "6 6 7 11 12 13 14 rings", "6 8 9 16 17 18 19 rings" } } }, count { heavy-atom 20, 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 } } }