PC-Compounds ::= { { id { id cid 69123240 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 9, 10, 11, 12, 12, 13, 14, 14, 14 }, aid2 { 6, 8, 10, 28, 8, 5, 8, 15, 16, 9, 17, 18, 11, 12, 10, 13, 14, 19, 20, 21, 11, 22, 13, 23, 24, 25, 26, 27 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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, 22, 23, 24, 25, 26, 27, 28 }, conformers { { x { { -9831, 10, -4 }, { 31573, 10, -4 }, { -15692, 10, -4 }, { -32708, 10, -4 }, { -43169, 10, -4 }, { 3531, 10, -4 }, { 30222, 10, -4 }, { -18653, 10, -4 }, { -57266, 10, -4 }, { 24381, 10, -4 }, { 11037, 10, -4 }, { 937, 10, -3 }, { 22716, 10, -4 }, { 44491, 10, -4 }, { -33378, 10, -4 }, { -34475, 10, -4 }, { -41429, 10, -4 }, { -42235, 10, -4 }, { -59425, 10, -4 }, { -64592, 10, -4 }, { -58624, 10, -4 }, { 6413, 10, -4 }, { 3573, 10, -4 }, { 27113, 10, -4 }, { 51062, 10, -4 }, { 46021, 10, -4 }, { 47571, 10, -4 }, { 25886, 10, -4 } }, y { { 1554, 10, -4 }, { -20271, 10, -4 }, { -176, 10, -4 }, { -328, 10, -4 }, { -1445, 10, -4 }, { 2238, 10, -4 }, { 3613, 10, -4 }, { 313, 10, -4 }, { -174, 10, -3 }, { -8762, 10, -4 }, { -9449, 10, -4 }, { 14613, 10, -4 }, { 153, 10, -2 }, { 454, 10, -3 }, { -9027, 10, -4 }, { 8772, 10, -4 }, { -10534, 10, -4 }, { 702, 10, -3 }, { 74, 10, -2 }, { -2558, 10, -4 }, { -10298, 10, -4 }, { -19053, 10, -4 }, { 2375, 10, -3 }, { 2502, 10, -3 }, { 419, 10, -4 }, { -978, 10, -4 }, { 14903, 10, -4 }, { -27825, 10, -4 } }, z { { 10008, 10, -4 }, { -507, 10, -4 }, { -12569, 10, -4 }, { 4853, 10, -4 }, { -6208, 10, -4 }, { 5995, 10, -4 }, { -2007, 10, -4 }, { -707, 10, -4 }, { -537, 10, -4 }, { 707, 10, -4 }, { 4708, 10, -4 }, { 3281, 10, -4 }, { -717, 10, -4 }, { -6298, 10, -4 }, { 11481, 10, -4 }, { 10698, 10, -4 }, { -12092, 10, -4 }, { -13117, 10, -4 }, { 5088, 10, -4 }, { -8627, 10, -4 }, { 6153, 10, -4 }, { 6848, 10, -4 }, { 4273, 10, -4 }, { -279, 10, -3 }, { 1431, 10, -4 }, { -15632, 10, -4 }, { -8058, 10, -4 }, { 1774, 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 "041EBCA800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 304717, 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 { 20297, 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 { "10498660 4 16298933257092945885", "11471102 20 18408041818705327720", "12236239 1 17775289365294459881", "12616999 72 18335141994634497654", "12730499 353 18114471144499938987", "13581323 91 16200432451008387641", "13675066 3 12751237026156258835", "14115302 16 17060057098575847165", "14251717 144 18410573976609281714", "14576447 43 18272929453070049158", "14911166 2 18409738382754181716", "14993402 34 18060423525097051676", "15242433 33 18343019999689842927", "15477762 27 18411982451257449434", "16945 1 18410301328497103288", "17834072 33 18341048609975045119", "19422 9 18201160962176529315", "200 152 18272088296995001913", "20279233 1 17385729097022637795", "20645477 70 18336264552709014019", "21119208 17 18131071553860407325", "21637258 2 16271933649803747852", "22289505 5 18261103054641749669", "22485316 2 18343579664077490287", "23402539 116 16298383612531416818", "23402655 69 18408882923789393685", "23557571 272 17022897930457295029", "2748010 2 17977682127687300448", "3060560 45 18412266155543850158", "4047638 21 16443066110142377408", "4072396 5 18261381270502764384", "42 15 11743843573192084745", "465052 167 17917715738371158311", "4990 188 17967249793452938379", "522135 26 18412823586258372473", "5281201 14 18113335284891010725", "58051976 100 18271803583829299615", "77779 3 18409448094583622865", "8272917 22 18271250417843189215" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27051, 10, -2 }, { 953, 10, -2 }, { 132, 10, -2 }, { 87, 10, -2 }, { 1084, 10, -2 }, { 18, 10, -2 }, { -5, 10, -2 }, { 68, 10, -2 }, { -189, 10, -2 }, { -158, 10, -2 }, { 6, 10, -2 }, { 2, 10, -1 }, { -3, 10, -2 }, { -11, 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 { 551719, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1559, 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 { 1, 47, 38, 48, 77, 84, 11, 86, 25, 75, 13, 39, 16, 81, 52, 80, 74, 73, 65, 87, 78, 45, 85, 4, 69, 70, 82, 41, 55, 67, 14, 72, 58, 20, 57, 43, 29, 21, 31, 61, 83, 17, 33, 89, 46, 44, 76, 30, 5, 68, 10, 40, 22, 8, 71, 12, 27, 66, 50, 2, 49, 53, 19, 15, 51, 59, 7, 60, 24, 54, 79, 32, 63, 88, 23, 6, 35, 62, 64, 9, 36, 34, 3, 26, 37, 56, 18, 28, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.23", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.14", "2 -0.53", "22 0.15", "23 0.15", "24 0.15", "28 0.45", "3 -0.57", "4 0.06", "6 0.08", "7 -0.14", "8 0.66" } }, { 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 { "4", "1 2 donor", "1 3 acceptor", "1 9 hydrophobe", "6 6 7 10 11 12 13 rings" } } }, count { heavy-atom 14, 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 3 } } }