PC-Compounds ::= { { id { id cid 24104450 }, 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 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 9, 25, 13, 4, 11, 12, 6, 15, 6, 7, 8, 14, 9, 16, 10, 17, 13, 13, 24, 18, 19, 20, 21, 22, 23 }, order { single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop 7, lbottom 8, right 6, rtop 4, rbottom 14, parity same, 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 }, conformers { { x { { 25113, 10, -4 }, { 41009, 10, -4 }, { -35684, 10, -4 }, { -22175, 10, -4 }, { 636, 10, -4 }, { -12688, 10, -4 }, { 6371, 10, -4 }, { 942, 10, -3 }, { 19642, 10, -4 }, { 22723, 10, -4 }, { -43238, 10, -4 }, { -39958, 10, -4 }, { 28828, 10, -4 }, { -16798, 10, -4 }, { -1968, 10, -3 }, { -22, 10, -4 }, { 51, 10, -2 }, { -39942, 10, -4 }, { -5389, 10, -3 }, { -4219, 10, -3 }, { -34712, 10, -4 }, { -3833, 10, -3 }, { -50631, 10, -4 }, { 29354, 10, -4 }, { 34782, 10, -4 } }, y { { -2231, 10, -3 }, { 673, 10, -4 }, { 82, 10, -3 }, { -2673, 10, -4 }, { 5354, 10, -4 }, { 6939, 10, -4 }, { -7942, 10, -4 }, { 16915, 10, -4 }, { -9734, 10, -4 }, { 15513, 10, -4 }, { -11049, 10, -4 }, { 5475, 10, -4 }, { 202, 10, -3 }, { 16932, 10, -4 }, { -12212, 10, -4 }, { -16685, 10, -4 }, { 26819, 10, -4 }, { -14576, 10, -4 }, { -8652, 10, -4 }, { -19314, 10, -4 }, { 14647, 10, -4 }, { -204, 10, -3 }, { 7969, 10, -4 }, { 2407, 10, -3 }, { -21255, 10, -4 } }, z { { 2222, 10, -4 }, { 716, 10, -4 }, { -2038, 10, -4 }, { -1258, 10, -4 }, { -1152, 10, -4 }, { -178, 10, -3 }, { 251, 10, -4 }, { -1873, 10, -4 }, { 89, 10, -3 }, { -1269, 10, -4 }, { -6024, 10, -4 }, { 11149, 10, -4 }, { 165, 10, -4 }, { -3078, 10, -4 }, { 1046, 10, -4 }, { 775, 10, -4 }, { -2918, 10, -4 }, { -15867, 10, -4 }, { -6946, 10, -4 }, { 111, 10, -3 }, { 1406, 10, -3 }, { 18974, 10, -4 }, { 1101, 10, -3 }, { -1799, 10, -4 }, { 2477, 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 "016FCE0200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 322107, 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 { 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 { "10219947 1 18187646941821305260", "10980938 120 18410291423722152932", "11471102 20 18335979852322289684", "11806522 49 18410290336931877294", "12032990 46 18337955584865851342", "13862211 1 18335977598097650338", "14144814 61 18342176665770801953", "14251717 144 18409163333339966775", "14252887 29 18060427901985308982", "14325111 11 18411701023625729293", "14576447 43 18269546286188690455", "15375462 189 18343587352031936233", "15442244 35 18196094348102844633", "15477762 27 18408602573735321006", "15501101 241 18333449845886078580", "15757776 16 18261105266649704674", "16945 1 18409160022247183692", "18186145 218 18411985745555296901", "19422 9 18272934925343589879", "200 152 18272361006381149029", "20201158 50 18260268550927438834", "20279233 1 17313103068722067731", "20281475 54 18410292497616996711", "20645477 70 18335411323549463223", "20871998 22 18125443016831651606", "21501925 9 18335409137241862730", "22485316 2 18410570669922040863", "2255824 54 18337393862972695228", "23402539 116 12540691548078344650", "23402655 69 18410006629026035509", "23557571 272 16660914491904915077", "2748010 2 18121206581381363260", "581208 293 18336542802154281116" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24583, 10, -2 }, { 769, 10, -2 }, { 165, 10, -2 }, { 74, 10, -2 }, { 633, 10, -2 }, { 31, 10, -2 }, { 9, 10, -2 }, { 128, 10, -2 }, { 41, 10, -2 }, { -108, 10, -2 }, { -1, 10, -2 }, { 53, 10, -2 }, { -4, 10, -2 }, { -62, 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 { 500486, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1439, 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 "2010.05.05" }, value ivec { 1, 4, 3, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.53", "10 -0.14", "11 0.27", "12 0.27", "13 0.54", "14 0.15", "15 0.4", "16 0.15", "17 0.15", "2 -0.57", "24 0.15", "25 0.45", "3 -0.53", "4 -0.51", "6 -0.05", "7 -0.15", "8 -0.15", "9 0.09" } }, { 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 { 2, 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 1 donor", "1 2 acceptor", "1 4 donor", "6 5 7 8 9 10 13 rings" } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }