PC-Compounds ::= { { id { id cid 8655 }, 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, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 5, 12, 6, 13, 7, 17, 11, 7, 9, 7, 10, 9, 10, 11, 14, 15, 16, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, single, single, double, double, single, single, double, double, single, single, 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, 22, 23 }, conformers { { x { { -6507, 10, -4 }, { 26301, 10, -4 }, { 19951, 10, -4 }, { -32536, 10, -4 }, { -3221, 10, -4 }, { 13334, 10, -4 }, { 10098, 10, -4 }, { -10068, 10, -4 }, { -13303, 10, -4 }, { 325, 10, -3 }, { -20583, 10, -4 }, { -20347, 10, -4 }, { 3363, 10, -3 }, { -23792, 10, -4 }, { 5855, 10, -4 }, { -17407, 10, -4 }, { 15842, 10, -4 }, { -21119, 10, -4 }, { -26109, 10, -4 }, { -24473, 10, -4 }, { 29032, 10, -4 }, { 34162, 10, -4 }, { 43791, 10, -4 } }, y { { 25116, 10, -4 }, { -9471, 10, -4 }, { 17426, 10, -4 }, { -18459, 10, -4 }, { 11924, 10, -4 }, { -5525, 10, -4 }, { 8014, 10, -4 }, { -1124, 10, -3 }, { 2297, 10, -4 }, { -15152, 10, -4 }, { -21278, 10, -4 }, { 28266, 10, -4 }, { -11917, 10, -4 }, { 4843, 10, -4 }, { -25686, 10, -4 }, { -31816, 10, -4 }, { 26212, 10, -4 }, { 39175, 10, -4 }, { 25135, 10, -4 }, { 24318, 10, -4 }, { -20042, 10, -4 }, { -2854, 10, -4 }, { -14885, 10, -4 } }, z { { 745, 10, -4 }, { -38, 10, -2 }, { -2001, 10, -4 }, { 1124, 10, -4 }, { -147, 10, -4 }, { -2431, 10, -4 }, { -1527, 10, -4 }, { -576, 10, -4 }, { 329, 10, -4 }, { -1956, 10, -4 }, { -84, 10, -4 }, { 2136, 10, -4 }, { 8187, 10, -4 }, { 1391, 10, -4 }, { -268, 10, -3 }, { -848, 10, -4 }, { -1224, 10, -4 }, { 2698, 10, -4 }, { -6638, 10, -4 }, { 11483, 10, -4 }, { 139, 10, -2 }, { 14303, 10, -4 }, { 5446, 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 "000021CF00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 516849, 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 { 25373, 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 { "1 1 17185596815158008429", "10130415 120 18335136552800495139", "12423570 1 17244689401730474118", "13140716 1 18410857676626718523", "13380535 76 17981316794494000503", "16945 1 18339367335804056054", "19021347 4 17907297650432397545", "193761 8 18410858767401088588", "20711985 365 18409445886411302591", "20871998 184 18201152174594645342", "21040471 1 17978797800670200398", "21501502 16 18409172112458880532", "2334 1 18267024036457653447", "23402539 116 18197197184267195749", "23530152 11 17762905359856933469", "23552423 10 18188494691303790838", "23559900 14 17911524186985934662", "241688 4 18410859892624127891", "2748010 2 18340204197360044469", "3071541 236 18119237381340516931", "54173680 148 18337954493612004579", "81228 2 18338240366624586043" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24406, 10, -2 }, { 407, 10, -2 }, { 307, 10, -2 }, { 67, 10, -2 }, { 205, 10, -2 }, { 82, 10, -2 }, { 4, 10, -2 }, { -111, 10, -2 }, { 7, 10, -1 }, { -271, 10, -2 }, { 11, 10, -2 }, { 2, 10, -1 }, { -4, 10, -2 }, { -23, 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 { 508325, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1403, 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 { 2, 3, 1 } } } } }, 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 -0.36", "10 -0.15", "11 0.42", "12 0.28", "13 0.28", "14 0.15", "15 0.15", "16 0.06", "17 0.45", "2 -0.36", "3 -0.53", "4 -0.57", "5 0.08", "6 0.08", "7 0.08", "8 0.09", "9 -0.15" } }, { 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 { 3, 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 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 5 6 7 8 9 10 rings" } } }, 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 4 } } }