PC-Compounds ::= { { id { id cid 10639 }, 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, 32, 33 }, element { o, o, o, o, o, c, c, c, c, c, c, c, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 13, 29, 10, 11, 15, 30, 18, 21, 7, 11, 12, 10, 13, 9, 10, 15, 11, 16, 14, 22, 17, 17, 20, 19, 18, 23, 24, 19, 25, 26, 27, 28, 31, 32, 33 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, double, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { -29175, 10, -4 }, { -356, 10, -3 }, { -2047, 10, -4 }, { 22007, 10, -4 }, { 46291, 10, -4 }, { -15336, 10, -4 }, { -1573, 10, -3 }, { 9721, 10, -4 }, { 10114, 10, -4 }, { -3216, 10, -4 }, { -24, 10, -2 }, { -27269, 10, -4 }, { -28058, 10, -4 }, { -39532, 10, -4 }, { 21654, 10, -4 }, { 22441, 10, -4 }, { -39925, 10, -4 }, { 3431, 10, -3 }, { 33918, 10, -4 }, { -52243, 10, -4 }, { 58035, 10, -4 }, { -27103, 10, -4 }, { 22954, 10, -4 }, { -49476, 10, -4 }, { 42878, 10, -4 }, { -55261, 10, -4 }, { -51089, 10, -4 }, { -60318, 10, -4 }, { -20435, 10, -4 }, { 31229, 10, -4 }, { 66631, 10, -4 }, { 58759, 10, -4 }, { 58758, 10, -4 } }, y { { -25769, 10, -4 }, { -25628, 10, -4 }, { 27791, 10, -4 }, { -27212, 10, -4 }, { 13464, 10, -4 }, { 8418, 10, -4 }, { -5542, 10, -4 }, { -626, 10, -3 }, { 7699, 10, -4 }, { -13391, 10, -4 }, { 15548, 10, -4 }, { 15739, 10, -4 }, { -1218, 10, -3 }, { 9086, 10, -4 }, { -13582, 10, -4 }, { 14336, 10, -4 }, { -4844, 10, -4 }, { 7002, 10, -4 }, { -6927, 10, -4 }, { 1689, 10, -3 }, { 5364, 10, -4 }, { 26612, 10, -4 }, { 25197, 10, -4 }, { -10046, 10, -4 }, { -13046, 10, -4 }, { 19157, 10, -4 }, { 26298, 10, -4 }, { 11319, 10, -4 }, { -29945, 10, -4 }, { -3029, 10, -3 }, { 12148, 10, -4 }, { -683, 10, -4 }, { -694, 10, -4 } }, z { { 12, 10, -4 }, { 11, 10, -4 }, { 2, 10, -4 }, { -8, 10, -4 }, { 8, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { -5, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { -3, 10, -4 }, { -6, 10, -4 }, { -6, 10, -4 }, { 3, 10, -4 }, { 23, 10, -4 }, { 4, 10, -4 }, { 16, 10, -4 }, { -8, 10, -4 }, { 10267, 10, -4 }, { -5493, 10, -4 }, { -488, 10, -3 }, { 15, 10, -4 }, { -1, 10, -3 }, { 8, 10, -4 }, { -9101, 10, -4 }, { 91, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000298F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 746148, 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 { 40639, 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 { "10411042 1 17401769017668556710", "10493431 412 18340494383184858009", "10498660 4 18410859849875044732", "10616163 171 18411420656460625583", "10967382 1 18338798914099203335", "11132069 177 18410291415026807793", "11471102 20 18411134697432329012", "12011746 2 18412824689780423516", "12236239 1 17822009830936488980", "12403259 415 18129943511255637720", "12403814 3 17603580824934223181", "12788726 201 17417254204325920353", "12838862 33 18338497690979507861", "13132413 78 18340487858554463965", "13140716 1 18336829680400654843", "13214271 11 18341893021534952695", "138480 1 17690279313591270723", "14790565 3 18337679731817416420", "15196674 1 18410855451548945607", "15442244 35 18194964028590310322", "15536298 74 18342459201441008382", "1601671 61 18410292510417794824", "16087824 20 18412260667646797239", "16945 1 18122344846272203939", "19591789 44 18195246839391351784", "19784866 170 18408887334530831088", "200 152 17989203763256699741", "20510252 161 18271808973491354392", "20642791 178 18115881860852867452", "20739085 24 17976569133893938513", "21267235 1 18337962297435738571", "21279426 13 18340491063053611198", "21421861 104 17897155836966962730", "22182313 1 18270704024487781103", "2334 1 18410856585641896803", "23366157 5 18041847186695807042", "23402539 116 18342733048561050348", "23402655 69 18343299253867553861", "23463225 33 18409166584513924853", "23557571 272 18272660090033014558", "23559900 14 18342176636033169494", "2748010 2 18411140229582347327", "335352 9 18410856512864752086", "34934 24 18410570669626739115", "350125 39 18266182906331933457", "3545911 37 18411139125612254317", "4214541 1 18410574006626560449", "474 4 17822015341152553164", "5104073 3 18409448076697015810", "58051976 378 18412545388305175436", "59755656 215 18340210692094518198", "7364860 26 18269556048876174774", "7832392 63 18411979174197493559", "9709674 26 18411986861941377974" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40282, 10, -2 }, { 942, 10, -2 }, { 267, 10, -2 }, { 59, 10, -2 }, { 318, 10, -2 }, { 91, 10, -2 }, { 0, 10, 0 }, { -318, 10, -2 }, { 0, 10, 0 }, { -66, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 906006, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2117, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.53", "10 0.4", "11 0.4", "12 -0.15", "13 0.08", "14 -0.14", "15 0.08", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 0.14", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "29 0.45", "3 -0.57", "30 0.45", "4 -0.53", "5 -0.36", "6 0.09", "7 0.09", "8 0.09", "9 0.09" } }, { 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 { 1, 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 { "8", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 6 7 12 13 14 17 rings", "6 6 7 8 9 10 11 rings", "6 8 9 15 16 18 19 rings" } } }, count { heavy-atom 21, 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 57 } } }