PC-Compounds ::= { { id { id cid 2086 }, 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 }, element { s, o, o, n, n, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 12, 12, 12 }, aid2 { 6, 10, 4, 11, 11, 9, 11, 12, 23, 7, 8, 9, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 24, 25, 26 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 2, right 9, rtop 6, rbottom 19, parity any, type planar } }, 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 }, conformers { { x { { 32918, 10, -4 }, { -12202, 10, -4 }, { -23331, 10, -4 }, { -914, 10, -4 }, { -34548, 10, -4 }, { 23581, 10, -4 }, { 23733, 10, -4 }, { 30034, 10, -4 }, { 959, 10, -3 }, { 22474, 10, -4 }, { -23349, 10, -4 }, { -47988, 10, -4 }, { 1932, 10, -3 }, { 17848, 10, -4 }, { 33931, 10, -4 }, { 3014, 10, -3 }, { 40341, 10, -4 }, { 2442, 10, -3 }, { 8709, 10, -4 }, { 23129, 10, -4 }, { 26214, 10, -4 }, { 12061, 10, -4 }, { -33276, 10, -4 }, { -48099, 10, -4 }, { -52165, 10, -4 }, { -53916, 10, -4 } }, y { { 9884, 10, -4 }, { -1481, 10, -4 }, { -433, 10, -4 }, { -2491, 10, -4 }, { 536, 10, -4 }, { -4638, 10, -4 }, { -4571, 10, -4 }, { -17406, 10, -4 }, { -3447, 10, -4 }, { 22734, 10, -4 }, { -466, 10, -4 }, { 178, 10, -3 }, { -13856, 10, -4 }, { 3521, 10, -4 }, { -4028, 10, -4 }, { -17622, 10, -4 }, { -18567, 10, -4 }, { -26248, 10, -4 }, { -3491, 10, -4 }, { 22908, 10, -4 }, { 32402, 10, -4 }, { 22028, 10, -4 }, { 413, 10, -4 }, { 162, 10, -3 }, { 11207, 10, -4 }, { -653, 10, -3 } }, z { { 621, 10, -3 }, { 662, 10, -3 }, { -13522, 10, -4 }, { -1622, 10, -4 }, { 6745, 10, -4 }, { 77, 10, -4 }, { -15214, 10, -4 }, { 5478, 10, -4 }, { 5859, 10, -4 }, { -973, 10, -4 }, { -1249, 10, -4 }, { 1591, 10, -4 }, { -19061, 10, -4 }, { -19643, 10, -4 }, { -19202, 10, -4 }, { 16443, 10, -4 }, { 1933, 10, -4 }, { 2226, 10, -4 }, { 16895, 10, -4 }, { -1187, 10, -3 }, { 2548, 10, -4 }, { 223, 10, -3 }, { 16818, 10, -4 }, { -9332, 10, -4 }, { 5206, 10, -4 }, { 5487, 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 "0000082600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 200472, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25387, 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 { "12616999 72 17060345149084145612", "12932764 1 18260545623610241319", "14344429 50 18408324376383068606", "177051 138 12685083791641238145", "17834072 33 18270959154852009471", "18186145 218 18412827975604270207", "190213 19 17632297861186065947", "20279233 1 18113620105399292435", "20523700 14 16200152122666658477", "20606313 2 18412263969163130432", "20645476 183 16988562467476625605", "20645477 70 18342738485852912671", "22485316 2 18408319995516634587", "3060560 45 18060147539689919622", "3248919 1 17560797732022276919", "449060 62 18341332292327958856", "522135 26 18411984637306158379", "5374978 207 14707208833788491493" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2291, 10, -1 }, { 787, 10, -2 }, { 149, 10, -2 }, { 108, 10, -2 }, { 971, 10, -2 }, { 59, 10, -2 }, { 37, 10, -2 }, { 55, 10, -2 }, { -7, 10, -1 }, { -217, 10, -2 }, { -11, 10, -2 }, { -28, 10, -2 }, { -14, 10, -2 }, { -3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 418327, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1486, 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, 102, 62, 90, 43, 88, 32, 63, 89, 96, 98, 45, 92, 97, 12, 91, 4, 85, 75, 70, 84, 68, 48, 57, 7, 86, 94, 18, 71, 101, 8, 33, 78, 72, 69, 80, 9, 87, 99, 83, 3, 95, 82, 79, 41, 6, 74, 50, 59, 76, 47, 60, 29, 64, 25, 73, 2, 15, 100, 53, 65, 52, 5, 66, 81, 42, 11, 58, 13, 61, 36, 35, 30, 67, 77, 38, 14, 24, 39, 55, 27, 44, 51, 93, 21, 37, 23, 26, 31, 22, 34, 56, 46, 40, 10, 19, 17, 20, 54, 28, 49, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.46", "10 0.23", "11 0.78", "12 0.3", "19 0.06", "2 -0.09", "23 0.37", "3 -0.57", "4 -0.51", "5 -0.73", "6 0.29", "9 0.33" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "5", "1 10 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 6 7 8 hydrophobe" } } }, count { heavy-atom 12, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }