PC-Compounds ::= { { id { id cid 44471442 }, 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 }, element { o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9 }, aid2 { 5, 21, 7, 22, 8, 23, 5, 6, 7, 10, 8, 11, 9, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 10, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 8, below 11, parity clockwise, 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 }, conformers { { x { { 9557, 10, -4 }, { -22436, 10, -4 }, { 31596, 10, -4 }, { -6098, 10, -4 }, { 8459, 10, -4 }, { -16465, 10, -4 }, { -9539, 10, -4 }, { 18913, 10, -4 }, { -13986, 10, -4 }, { -6793, 10, -4 }, { 10879, 10, -4 }, { -16727, 10, -4 }, { -26465, 10, -4 }, { -9444, 10, -4 }, { -2425, 10, -4 }, { 16638, 10, -4 }, { 19794, 10, -4 }, { -1298, 10, -3 }, { -22399, 10, -4 }, { -4979, 10, -4 }, { 18754, 10, -4 }, { -24024, 10, -4 }, { 38031, 10, -4 } }, y { { 5822, 10, -4 }, { -18938, 10, -4 }, { -798, 10, -4 }, { -828, 10, -4 }, { 3218, 10, -4 }, { 9775, 10, -4 }, { -14613, 10, -4 }, { -721, 10, -3 }, { 23573, 10, -4 }, { -1739, 10, -4 }, { 12613, 10, -4 }, { 10594, 10, -4 }, { 652, 10, -3 }, { -14242, 10, -4 }, { -22249, 10, -4 }, { -11554, 10, -4 }, { -15129, 10, -4 }, { 23031, 10, -4 }, { 30196, 10, -4 }, { 282, 10, -2 }, { 844, 10, -3 }, { -27595, 10, -4 }, { -7624, 10, -4 } }, z { { -14273, 10, -4 }, { 1514, 10, -4 }, { 475, 10, -3 }, { 3316, 10, -4 }, { -27, 10, -3 }, { -102, 10, -3 }, { -2666, 10, -4 }, { 3694, 10, -4 }, { 4955, 10, -4 }, { 14245, 10, -4 }, { 4832, 10, -4 }, { -11952, 10, -4 }, { 2095, 10, -4 }, { -13612, 10, -4 }, { 602, 10, -4 }, { 13476, 10, -4 }, { -3809, 10, -4 }, { 1584, 10, -3 }, { 266, 10, -3 }, { 823, 10, -4 }, { -16039, 10, -4 }, { -2622, 10, -4 }, { 731, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A6949200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 143547, 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 { 35524, 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 { "12716758 59 18199759037574832486", "18185500 45 18049164659188741127", "19021347 4 18051415072044189297", "20711978 78 15337744611137727726", "20871998 184 18273214213786503039", "21040471 1 18123481483354648021", "21930827 45 17914926177975202181", "23211744 25 16388482263930322823", "23211744 41 17700688463238201933", "23552423 10 18114180890631251890", "23552449 1 18342171193544857432", "23552449 11 17623856025556347611", "5084963 1 17822864052323097753" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 16761, 10, -2 }, { 326, 10, -2 }, { 205, 10, -2 }, { 85, 10, -2 }, { 226, 10, -2 }, { 18, 10, -2 }, { 23, 10, -2 }, { -26, 10, -2 }, { -6, 10, -1 }, { -193, 10, -2 }, { -2, 10, -1 }, { 19, 10, -2 }, { -15, 10, -2 }, { -19, 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 { 302102, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1083, 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, 30, 54, 21, 36, 44, 9, 6, 43, 59, 32, 37, 11, 8, 16, 56, 45, 19, 52, 46, 53, 3, 39, 15, 10, 47, 48, 50, 51, 55, 38, 22, 29, 28, 20, 34, 57, 14, 26, 27, 58, 12, 18, 35, 40, 17, 23, 4, 13, 7, 42, 41, 25, 33, 5, 2, 49, 24, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.68", "2 -0.68", "21 0.4", "22 0.4", "23 0.4", "3 -0.68", "5 0.28", "7 0.28", "8 0.28" } }, { 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 9 hydrophobe" } } }, count { heavy-atom 9, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }