PC-Compounds ::= { { id { id cid 311 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 8, 18, 11, 19, 11, 12, 20, 13, 21, 12, 13, 9, 10, 11, 12, 14, 15, 13, 16, 17 }, order { single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 296, 10, -4 }, { -8558, 10, -4 }, { -13554, 10, -4 }, { -23908, 10, -4 }, { 35351, 10, -4 }, { -25559, 10, -4 }, { 25438, 10, -4 }, { 1007, 10, -4 }, { -4905, 10, -4 }, { 15374, 10, -4 }, { -765, 10, -3 }, { -19098, 10, -4 }, { 25767, 10, -4 }, { 112, 10, -3 }, { -4574, 10, -4 }, { 18842, 10, -4 }, { 15589, 10, -4 }, { 462, 10, -3 }, { -14293, 10, -4 }, { -33078, 10, -4 }, { 41914, 10, -4 } }, y { { 2095, 10, -4 }, { 17979, 10, -4 }, { 22689, 10, -4 }, { -23046, 10, -4 }, { -4033, 10, -4 }, { -6265, 10, -4 }, { -11245, 10, -4 }, { 362, 10, -3 }, { -8791, 10, -4 }, { 7096, 10, -4 }, { 15773, 10, -4 }, { -12305, 10, -4 }, { -3568, 10, -4 }, { -17555, 10, -4 }, { -7614, 10, -4 }, { 1608, 10, -3 }, { 9361, 10, -4 }, { 9771, 10, -4 }, { 25669, 10, -4 }, { -25252, 10, -4 }, { -11116, 10, -4 } }, z { { 16069, 10, -4 }, { -14962, 10, -4 }, { 6622, 10, -4 }, { -7871, 10, -4 }, { -9273, 10, -4 }, { 7317, 10, -4 }, { 9835, 10, -4 }, { 1941, 10, -4 }, { -4971, 10, -4 }, { -2266, 10, -4 }, { -1587, 10, -4 }, { -1154, 10, -4 }, { 3, 10, -2 }, { -2286, 10, -4 }, { -15866, 10, -4 }, { 3, 10, -1 }, { -13004, 10, -4 }, { 20186, 10, -4 }, { -17015, 10, -4 }, { -5172, 10, -4 }, { -7546, 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 "0000013700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 175694, 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 { 56016, 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 { "10702982 57 17463391842256417873", "12138202 97 18192991526067552589", "12326174 3 17322922991420993577", "12932764 1 18042411240328800624", "13024252 1 15792027639921058512", "14128692 85 18269280238481013326", "14817 1 9942105891921267657", "16945 1 18343585109695023515", "20645477 70 17476065200380142063", "20653085 51 13623797311369477894", "20653091 64 17695913610814411051", "20708731 107 17612876315257732775", "20711985 344 18410006620035063531", "207724 885 18265058105667816731", "20871998 184 18339654329919250093", "23552423 10 18189055450670975340", "7364860 26 17478889845450249751", "81228 2 18409442574959914489" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22645, 10, -2 }, { 398, 10, -2 }, { 207, 10, -2 }, { 113, 10, -2 }, { 256, 10, -2 }, { 48, 10, -2 }, { 7, 10, -2 }, { -213, 10, -2 }, { -35, 10, -2 }, { -157, 10, -2 }, { -32, 10, -2 }, { 1, 10, -2 }, { 15, 10, -2 }, { -32, 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 { 450358, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1327, 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, 33, 37, 8, 38, 48, 27, 9, 40, 15, 20, 7, 43, 17, 45, 34, 18, 44, 32, 6, 42, 16, 26, 19, 39, 14, 12, 24, 4, 36, 28, 35, 22, 47, 10, 5, 23, 41, 29, 3, 21, 31, 46, 11, 25, 30, 2, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.68", "10 0.06", "11 0.66", "12 0.66", "13 0.66", "18 0.4", "19 0.5", "2 -0.65", "20 0.5", "21 0.5", "3 -0.57", "4 -0.65", "5 -0.65", "6 -0.57", "7 -0.57", "8 0.34", "9 0.06" } }, { 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 { 5, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 2 3 11 anion", "3 4 6 12 anion", "3 5 7 13 anion" } } }, count { heavy-atom 13, 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 } } }