PC-Compounds ::= { { id { id cid 4118151 }, 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 { o, o, n, n, n, c, c, 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, 2, 2, 3, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17 }, aid2 { 11, 4, 5, 9, 10, 11, 15, 16, 7, 8, 18, 19, 9, 20, 21, 10, 22, 23, 24, 25, 26, 27, 12, 13, 14, 15, 28, 17, 29, 16, 17, 30 }, order { double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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 { { 12406, 10, -4 }, { -42312, 10, -4 }, { 21511, 10, -4 }, { -3078, 10, -3 }, { -41025, 10, -4 }, { 40237, 10, -4 }, { 42959, 10, -4 }, { 25226, 10, -4 }, { 35849, 10, -4 }, { 18441, 10, -4 }, { 11096, 10, -4 }, { -2693, 10, -4 }, { -8943, 10, -4 }, { -9012, 10, -4 }, { -22132, 10, -4 }, { -28645, 10, -4 }, { -22182, 10, -4 }, { 45039, 10, -4 }, { 44694, 10, -4 }, { 39433, 10, -4 }, { 53739, 10, -4 }, { 23549, 10, -4 }, { 20724, 10, -4 }, { 37145, 10, -4 }, { 39918, 10, -4 }, { 22288, 10, -4 }, { 7817, 10, -4 }, { -4028, 10, -4 }, { -3481, 10, -4 }, { -26854, 10, -4 } }, y { { -22067, 10, -4 }, { 12162, 10, -4 }, { -4833, 10, -4 }, { 12667, 10, -4 }, { 3485, 10, -4 }, { 17031, 10, -4 }, { 5057, 10, -4 }, { 19109, 10, -4 }, { -7453, 10, -4 }, { 6295, 10, -4 }, { -12256, 10, -4 }, { -8237, 10, -4 }, { 1042, 10, -4 }, { -13928, 10, -4 }, { 4292, 10, -4 }, { -1545, 10, -4 }, { -10821, 10, -4 }, { 15383, 10, -4 }, { 26068, 10, -4 }, { 7387, 10, -4 }, { 3226, 10, -4 }, { 27151, 10, -4 }, { 22288, 10, -4 }, { -1571, 10, -3 }, { -10616, 10, -4 }, { 3523, 10, -4 }, { 8331, 10, -4 }, { 5338, 10, -4 }, { -21064, 10, -4 }, { -15256, 10, -4 } }, z { { -11672, 10, -4 }, { -4384, 10, -4 }, { 1242, 10, -4 }, { -12026, 10, -4 }, { 6326, 10, -4 }, { 3422, 10, -4 }, { -5689, 10, -4 }, { 545, 10, -3 }, { -598, 10, -4 }, { 10232, 10, -4 }, { -437, 10, -3 }, { -1328, 10, -4 }, { -9836, 10, -4 }, { 10026, 10, -4 }, { -6166, 10, -4 }, { 5499, 10, -4 }, { 13874, 10, -4 }, { 13145, 10, -4 }, { -88, 10, -3 }, { -15814, 10, -4 }, { -6338, 10, -4 }, { 12699, 10, -4 }, { -4037, 10, -4 }, { -7667, 10, -4 }, { 9073, 10, -4 }, { 20129, 10, -4 }, { 11543, 10, -4 }, { -18481, 10, -4 }, { 16131, 10, -4 }, { 22574, 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 "003ED68700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 42318, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30621, 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 { "10608611 8 18335419075564193776", "11031198 65 18273216378576497350", "11132069 177 17676488362845307999", "11471102 20 18272653428928836030", "11543360 7 17988348318020683407", "11615757 297 17917715711925893555", "12119455 92 18413666902913200166", "12236239 1 16415482627370939722", "122479 349 18333729139061301788", "12251169 10 17313105280129091205", "12500047 106 18040997353705329074", "12730499 353 18412269411166158883", "13705890 14 10952054450904620586", "13764800 53 18113899381178732513", "14252887 29 13117994483945542304", "14289901 80 17386292094426440602", "14341114 328 16153993568646205916", "15219456 202 18408326592090444626", "15309172 13 18272092737901612418", "15422964 175 11242514602040457504", "15653759 3 18040436615860148392", "15775835 57 17846215596195580540", "16945 1 18131069290349462122", "1813 80 16626610704514321374", "18175812 5 18334296487172146982", "18186145 218 17989212585588933204", "18219364 16 18271534198810850810", "19049666 15 18117280250669514187", "19862831 5 16343984714789778152", "20645476 183 16630802201778832653", "20645477 70 18202289069976546334", "20871999 31 12895080634195455154", "21639500 275 18060413629624231498", "231179 274 18410856573036426960", "23175994 123 18197226836785249814", "23402539 116 18042120024488075779", "23557571 272 18115604745515453187", "23559900 14 17822580395529602054", "23598291 2 16341753676938120919", "25 1 18272089392158882242", "27216 239 18119242007025744992", "3060560 45 17917710171866611606", "474 4 18343582936610623817", "4921388 177 14333129727721740477", "7364860 26 17898282797462221515", "74978 22 16916783067250089856", "77492 1 16415483718287514074", "81228 2 17335323318098689706", "8272917 22 17917159277627933383", "90316 7 15864062157315749837" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32317, 10, -2 }, { 794, 10, -2 }, { 181, 10, -2 }, { 117, 10, -2 }, { 72, 10, -2 }, { 5, 10, -2 }, { -4, 10, -2 }, { -376, 10, -2 }, { -7, 10, -2 }, { 65, 10, -2 }, { 11, 10, -2 }, { -42, 10, -2 }, { 13, 10, -2 }, { 117, 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 { 693446, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1783, 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, 6, 8, 4, 7, 5, 9, 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 { "17", "1 -0.57", "10 0.3", "11 0.54", "12 0.09", "13 -0.15", "14 -0.15", "15 0.29", "16 0.29", "17 -0.15", "2 0.24", "28 0.15", "29 0.15", "3 -0.66", "30 0.15", "4 -0.41", "5 -0.41", "9 0.3" } }, { 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 { 32, 10, -1 } }, { 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 1 acceptor", "1 4 acceptor", "1 5 acceptor", "5 2 4 5 15 16 rings", "6 12 13 14 15 16 17 rings", "6 3 6 7 8 9 10 rings" } } }, count { heavy-atom 17, 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 } } }