PC-Compounds ::= { { id { id cid 6001 }, 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, 34, 35, 36 }, element { c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 2, 3, 7, 4, 9, 5, 11, 6, 12, 6, 13, 14, 8, 15, 10, 16, 10, 21, 22, 23, 24, 25, 26, 27, 28, 17, 29, 18, 30, 19, 31, 20, 32, 18, 33, 34, 20, 35, 36 }, order { single, double, single, double, single, single, single, single, single, single, double, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, 34, 35, 36 }, conformers { { x { { 4713, 10, -4 }, { 74, 10, -4 }, { -5184, 10, -4 }, { -13702, 10, -4 }, { -1899, 10, -3 }, { -23302, 10, -4 }, { 189, 10, -2 }, { 27888, 10, -4 }, { 9231, 10, -4 }, { 22927, 10, -4 }, { -1961, 10, -4 }, { -18375, 10, -4 }, { -28574, 10, -4 }, { -37069, 10, -4 }, { 24696, 10, -4 }, { 41783, 10, -4 }, { -42211, 10, -4 }, { -46457, 10, -4 }, { 38533, 10, -4 }, { 4708, 10, -3 }, { 6372, 10, -4 }, { 29709, 10, -4 }, { 3367, 10, -4 }, { 3305, 10, -4 }, { -9765, 10, -4 }, { -28217, 10, -4 }, { -18416, 10, -4 }, { -12153, 10, -4 }, { -26732, 10, -4 }, { -41202, 10, -4 }, { 19757, 10, -4 }, { 48661, 10, -4 }, { -49525, 10, -4 }, { -57072, 10, -4 }, { 42611, 10, -4 }, { 57836, 10, -4 } }, y { { 848, 10, -4 }, { -12536, 10, -4 }, { 11011, 10, -4 }, { -15347, 10, -4 }, { 8248, 10, -4 }, { -514, 10, -3 }, { 3367, 10, -4 }, { -7619, 10, -4 }, { -23091, 10, -4 }, { -20674, 10, -4 }, { 25677, 10, -4 }, { -29674, 10, -4 }, { 18532, 10, -4 }, { -7968, 10, -4 }, { 16306, 10, -4 }, { -5506, 10, -4 }, { 15592, 10, -4 }, { 2347, 10, -4 }, { 1827, 10, -3 }, { 7358, 10, -4 }, { -33553, 10, -4 }, { -29189, 10, -4 }, { 28158, 10, -4 }, { 28196, 10, -4 }, { 33192, 10, -4 }, { -31271, 10, -4 }, { -33639, 10, -4 }, { -36045, 10, -4 }, { 29165, 10, -4 }, { -17979, 10, -4 }, { 25791, 10, -4 }, { -13944, 10, -4 }, { 23624, 10, -4 }, { 46, 10, -4 }, { 28341, 10, -4 }, { 8831, 10, -4 } }, z { { 1, 10, -4 }, { 3, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { 1, 10, -3 }, { -5, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { -6, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -4, 10, -4 }, { -2, 10, -4 }, { -315, 10, -4 }, { -64, 10, -4 }, { 9261, 10, -4 }, { -9264, 10, -4 }, { 74, 10, -4 }, { 4421, 10, -4 }, { -10208, 10, -4 }, { 6357, 10, -4 }, { -23, 10, -4 }, { -328, 10, -4 }, { -32, 10, -4 }, { 3, 10, -4 }, { -2, 10, -3 }, { -75, 10, -4 }, { -12, 10, -4 }, { -3, 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 "0000177100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1066626, 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 { 2037, 10, -2 } }, { 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 16753250109113426115", "10493431 412 18412550903327942129", "10498660 4 18410294687855327348", "10608611 8 18410292493005453308", "10616163 171 18339081604573141134", "10967382 1 18410573976682848838", "11112241 14 16269090518502976872", "11132069 177 18410569626007741112", "11370993 70 18410289203055210318", "11471102 20 18411133602315765398", "11578080 2 13828202012115730361", "12011746 2 18411138026068867949", "12403814 3 17676482848207676445", "12838862 33 18338778079202879084", "13132413 78 18411982498396770309", "13140716 1 18410285952250348738", "138480 1 17690280404565730919", "14787075 74 18341609343609219083", "14790565 3 18339651048791829881", "15196674 1 18410855451538233703", "15442244 35 18194681462892353554", "15536298 74 18342176626852410686", "16945 1 18338797797671677830", "19591789 44 18410575067683903683", "200 152 18060697286328400833", "20510252 161 18271527498688548153", "20715895 44 17830160321496941373", "20739085 24 17976287675996824785", "21267235 1 18410865351438149806", "21421861 104 17969778567006890906", "23227448 37 18412825823678111567", "2334 1 18266741474970345830", "23366157 5 18041565707075937018", "23402539 116 18343293777726157861", "23557571 272 18199760291779402534", "23558518 356 17828200226933747576", "23559900 14 18271243807920351022", "238 59 17468156017818844981", "2748010 2 18339646758097784982", "335352 9 18338516335833057590", "34934 24 18410288125055563154", "350125 39 18193559960984549156", "3545911 37 18410858763137548876", "3680242 22 18335981948477171354", "4214541 1 18410855468749959268", "4409770 3 16095997220656809854", "474 4 17749677380276419756", "495365 180 17346306146659099904", "5104073 3 18409449163281459243", "59755656 215 18341055125720157742", "633830 44 18057323886344877413", "69090 78 18411134731950264367", "7364860 26 18269275673337219414", "9709674 26 18413112753321622086" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41159, 10, -2 }, { 832, 10, -2 }, { 288, 10, -2 }, { 62, 10, -2 }, { 64, 10, -2 }, { 71, 10, -2 }, { 0, 10, 0 }, { -255, 10, -2 }, { 0, 10, 0 }, { -31, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 943377, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1974, 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 { "24", "10 -0.15", "11 0.14", "12 0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "20 -0.15", "21 0.15", "22 0.15", "29 0.15", "3 -0.14", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.14", "9 -0.15" } }, { 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 { 0, 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 { "4", "6 1 2 3 4 5 6 rings", "6 1 2 7 8 9 10 rings", "6 5 6 13 14 17 18 rings", "6 7 8 15 16 19 20 rings" } } }, count { heavy-atom 20, 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 } } }