PC-Compounds ::= { { id { id cid 179269 }, 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, 29, 30, 31 }, element { s, s, s, s, s, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 15, 17, 17, 17, 18, 18, 18 }, aid2 { 3, 11, 4, 14, 5, 5, 15, 17, 16, 18, 13, 24, 25, 10, 11, 12, 13, 19, 20, 14, 15, 21, 22, 23, 16, 16, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, 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, 24, 25, 26, 27, 28, 29, 30, 31 }, conformers { { x { { 22832, 10, -4 }, { -917, 10, -3 }, { 22889, 10, -4 }, { -7323, 10, -4 }, { 12261, 10, -4 }, { -24339, 10, -4 }, { -28809, 10, -4 }, { 42644, 10, -4 }, { 995, 10, -3 }, { 23556, 10, -4 }, { 802, 10, -3 }, { -898, 10, -4 }, { 29514, 10, -4 }, { -5095, 10, -4 }, { -13822, 10, -4 }, { -15911, 10, -4 }, { -28627, 10, -4 }, { -37672, 10, -4 }, { 30433, 10, -4 }, { 22723, 10, -4 }, { 637, 10, -4 }, { 30453, 10, -4 }, { 22908, 10, -4 }, { 4902, 10, -3 }, { 46548, 10, -4 }, { -20628, 10, -4 }, { -31731, 10, -4 }, { -37195, 10, -4 }, { -32403, 10, -4 }, { -43995, 10, -4 }, { -44192, 10, -4 } }, y { { -12877, 10, -4 }, { -23556, 10, -4 }, { -26097, 10, -4 }, { -36179, 10, -4 }, { -42207, 10, -4 }, { 21513, 10, -4 }, { -3005, 10, -4 }, { 27983, 10, -4 }, { 9406, 10, -4 }, { 14851, 10, -4 }, { -3332, 10, -4 }, { 17673, 10, -4 }, { 22534, 10, -4 }, { -771, 10, -3 }, { 13359, 10, -4 }, { 775, 10, -4 }, { 30474, 10, -4 }, { -3605, 10, -4 }, { 7141, 10, -4 }, { 21706, 10, -4 }, { 2752, 10, -3 }, { 16057, 10, -4 }, { 30811, 10, -4 }, { 20378, 10, -4 }, { 3258, 10, -3 }, { 37506, 10, -4 }, { 24952, 10, -4 }, { 36126, 10, -4 }, { -4824, 10, -4 }, { 5315, 10, -4 }, { -12284, 10, -4 } }, z { { 5996, 10, -4 }, { 12743, 10, -4 }, { -9747, 10, -4 }, { -338, 10, -3 }, { -2834, 10, -4 }, { -6103, 10, -4 }, { 5032, 10, -4 }, { 2392, 10, -4 }, { -3004, 10, -4 }, { -6167, 10, -4 }, { 2618, 10, -4 }, { -5908, 10, -4 }, { 5676, 10, -4 }, { 5382, 10, -4 }, { -3184, 10, -4 }, { 2447, 10, -4 }, { 4131, 10, -4 }, { -6089, 10, -4 }, { -9806, 10, -4 }, { -14732, 10, -4 }, { -10262, 10, -4 }, { 1446, 10, -3 }, { 8509, 10, -4 }, { 68, 10, -4 }, { 10607, 10, -4 }, { 6656, 10, -4 }, { 13058, 10, -4 }, { 363, 10, -4 }, { -1562, 10, -3 }, { -6338, 10, -4 }, { -4717, 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 "0002BC4500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 286138, 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 { 30455, 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 { "10967382 1 18336547221654425763", "12553582 1 17039808720362329678", "13004483 165 17116338019885064802", "13140716 1 18190461567198079129", "13380535 76 18262795301741496904", "14178342 30 18051675664768711123", "14790565 3 16394376084505850972", "14955137 171 17475817354975402377", "15042514 8 17905045107942739482", "16945 1 18190754209042175821", "20510252 161 18340770437417456241", "20645477 70 18335410241518105711", "20671657 1 18051419461511834701", "20871998 184 18048323532782657242", "21041028 32 16608300386693960561", "21501502 16 18337107873832453441", "22182313 1 18192169288939068922", "2334 1 18334297548018746861", "23402539 116 17550104105622313366", "23419403 2 16023740773574363360", "23557571 272 17695079081837225148", "23558518 356 18260554402792257289", "23559900 14 17905612099761963254", "2748010 2 18187651258426916037", "352729 6 18046353195034751261", "7364860 26 18339923710521379684", "7832392 63 17835517120608474779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37296, 10, -2 }, { 544, 10, -2 }, { 507, 10, -2 }, { 98, 10, -2 }, { 58, 10, -2 }, { 577, 10, -2 }, { 7, 10, -2 }, { -37, 10, -1 }, { -88, 10, -2 }, { -24, 10, -2 }, { 4, 10, -1 }, { 28, 10, -2 }, { -17, 10, -2 }, { -11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 709037, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2354, 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, 13, 12, 16, 11, 24, 25, 26, 7, 22, 4, 20, 6, 14, 23, 18, 15, 5, 10, 2, 21, 8, 3, 17, 9, 19 } } } } }, 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 -0.1", "10 0.14", "11 0.1", "12 -0.15", "13 0.27", "14 0.1", "15 0.08", "16 0.08", "17 0.28", "18 0.28", "2 -0.1", "21 0.15", "24 0.36", "25 0.36", "6 -0.36", "7 -0.36", "8 -0.99", "9 -0.14" } }, { 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 { "6", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 8 donor", "6 9 11 12 14 15 16 rings", "7 1 2 3 4 5 11 14 rings" } } }, count { heavy-atom 18, 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 1 } } }