PC-Compounds ::= { { id { id cid 3025920 }, 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 }, element { s, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 2, 3, 4, 10, 7, 9, 8, 9, 9, 26, 27, 8, 11, 12, 13, 14, 15, 20, 16, 21, 17, 22, 18, 23, 16, 24, 25, 19, 28, 19, 29, 30 }, order { double, double, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 7249, 10, -4 }, { 3577, 10, -4 }, { 11975, 10, -4 }, { -6274, 10, -4 }, { -20932, 10, -4 }, { -1512, 10, -4 }, { -16089, 10, -4 }, { -25121, 10, -4 }, { -9614, 10, -4 }, { 19978, 10, -4 }, { -17791, 10, -4 }, { -36588, 10, -4 }, { 28404, 10, -4 }, { 21151, 10, -4 }, { -29257, 10, -4 }, { -38501, 10, -4 }, { 38408, 10, -4 }, { 31154, 10, -4 }, { 39783, 10, -4 }, { -10739, 10, -4 }, { -43829, 10, -4 }, { 27492, 10, -4 }, { 14518, 10, -4 }, { -30975, 10, -4 }, { -47313, 10, -4 }, { -3831, 10, -4 }, { 713, 10, -3 }, { 4512, 10, -3 }, { 32222, 10, -4 }, { 47569, 10, -4 } }, y { { -6308, 10, -4 }, { 3112, 10, -4 }, { -19776, 10, -4 }, { -768, 10, -3 }, { -16291, 10, -4 }, { -29136, 10, -4 }, { 1804, 10, -4 }, { -3808, 10, -4 }, { -18293, 10, -4 }, { 1088, 10, -4 }, { 14423, 10, -4 }, { 346, 10, -3 }, { -7091, 10, -4 }, { 14847, 10, -4 }, { 21518, 10, -4 }, { 1615, 10, -3 }, { -1276, 10, -4 }, { 2066, 10, -3 }, { 12598, 10, -4 }, { 19001, 10, -4 }, { -62, 10, -3 }, { -17901, 10, -4 }, { 21287, 10, -4 }, { 31421, 10, -4 }, { 21912, 10, -4 }, { -37098, 10, -4 }, { -29992, 10, -4 }, { -7551, 10, -4 }, { 31465, 10, -4 }, { 17126, 10, -4 } }, z { { -13023, 10, -4 }, { -23594, 10, -4 }, { -16325, 10, -4 }, { -3397, 10, -4 }, { 10921, 10, -4 }, { 5088, 10, -4 }, { -206, 10, -3 }, { 6926, 10, -4 }, { 4548, 10, -4 }, { -3119, 10, -4 }, { -7764, 10, -4 }, { 10549, 10, -4 }, { 4147, 10, -4 }, { -2913, 10, -4 }, { -4046, 10, -4 }, { 4945, 10, -4 }, { 11938, 10, -4 }, { 4877, 10, -4 }, { 12301, 10, -4 }, { -14563, 10, -4 }, { 17529, 10, -4 }, { 4045, 10, -4 }, { -8593, 10, -4 }, { -8191, 10, -4 }, { 7654, 10, -4 }, { 10943, 10, -4 }, { -142, 10, -4 }, { 17729, 10, -4 }, { 517, 10, -3 }, { 18371, 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 "002E2C0000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 464485, 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 { 30569, 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 { "1100329 8 16103317742998523616", "11370993 70 18335692819552312241", "11640471 11 16200156464878490488", "12077114 3 18408879642149614360", "12251169 10 18187362159972860680", "12363563 72 12829474978900620248", "12633257 1 18333723611712932672", "12892183 10 18040713688447979704", "13004483 165 17765697410469582406", "13134695 92 17556873420683529630", "13571099 52 18272933791118763431", "14787075 74 18201437021695494905", "15209289 33 17022615365139016696", "15775835 57 16845567625951775768", "16945 1 18189617322719409238", "17349148 13 17603873316966245267", "17804303 29 18115314362686834614", "1813 80 15285923499145846458", "18186145 218 18057901168366677739", "19049666 15 18049729511844186813", "19765921 60 15123511389115756511", "19862831 5 13542469747698568040", "20361792 2 14418126340182772206", "20871999 31 10663824070310138345", "21475661 188 18196365914527290873", "21524375 3 18272643567209216247", "21713013 43 9079122175969308808", "21731228 192 18411976975015930586", "21731516 1 13984657057891767804", "21756936 100 17981601882504246600", "23175994 123 17699311892356000974", "23382010 3 14404886012312709078", "23402539 116 18196643206706716599", "23419403 2 16595597818984233431", "23557571 272 18267888222775277639", "23559900 14 18264508220625017846", "27216 239 17986101036032876920", "2748010 2 18190199922454190935", "3082319 5 11023839383006770192", "351380 180 18411410692331684169", "4340502 62 18338804416939006697", "474 4 18202000976128100369", "49207404 50 18337686255898288161", "58807428 26 18187931642735024691", "7097593 13 18040988570929446184", "7364860 26 17977105656839487419", "90316 7 17530682104485508221" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36818, 10, -2 }, { 686, 10, -2 }, { 248, 10, -2 }, { 146, 10, -2 }, { 118, 10, -2 }, { 62, 10, -2 }, { 58, 10, -2 }, { -394, 10, -2 }, { -329, 10, -2 }, { -37, 10, -2 }, { -14, 10, -2 }, { 35, 10, -2 }, { 2, 10, -1 }, { 8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 804419, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2001, 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, 3, 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 { "30", "1 1.29", "10 -0.01", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.4", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "4 0.32", "5 -0.57", "6 -0.88", "7 -0.15", "8 0.23", "9 0.27" } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "5 4 5 7 8 9 rings", "6 10 13 14 17 18 19 rings", "6 7 8 11 12 15 16 rings" } } }, count { heavy-atom 19, 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 2 } } }