PC-Compounds ::= { { id { id cid 53298900 }, 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 }, element { f, f, f, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 15, 16, 16, 16, 18, 18, 18 }, aid2 { 17, 17, 17, 6, 12, 14, 9, 21, 14, 15, 9, 10, 14, 11, 13, 16, 12, 19, 17, 15, 20, 18, 22, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 14, right 9, rtop 6, rbottom 11, parity same, type planar } }, 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 }, conformers { { x { { 40272, 10, -4 }, { 46344, 10, -4 }, { 40241, 10, -4 }, { 21406, 10, -4 }, { -17109, 10, -4 }, { 7455, 10, -4 }, { -34554, 10, -4 }, { -11531, 10, -4 }, { 1544, 10, -4 }, { -16745, 10, -4 }, { 12262, 10, -4 }, { 23532, 10, -4 }, { -29974, 10, -4 }, { -21131, 10, -4 }, { -38683, 10, -4 }, { -7304, 10, -4 }, { 37559, 10, -4 }, { -53585, 10, -4 }, { 13353, 10, -4 }, { -34446, 10, -4 }, { 2698, 10, -4 }, { -1507, 10, -4 }, { -13096, 10, -4 }, { -1504, 10, -4 }, { -57947, 10, -4 }, { -5601, 10, -3 }, { -57967, 10, -4 } }, y { { -1077, 10, -3 }, { 7103, 10, -4 }, { -10767, 10, -4 }, { 15507, 10, -4 }, { 24009, 10, -4 }, { 16124, 10, -4 }, { 9322, 10, -4 }, { 785, 10, -4 }, { 3888, 10, -4 }, { -1281, 10, -3 }, { -5616, 10, -4 }, { 1603, 10, -4 }, { -1486, 10, -3 }, { 12406, 10, -4 }, { -2933, 10, -4 }, { -24517, 10, -4 }, { -32, 10, -2 }, { -5274, 10, -4 }, { -16228, 10, -4 }, { -24722, 10, -4 }, { 25027, 10, -4 }, { -25158, 10, -4 }, { -33871, 10, -4 }, { -25188, 10, -4 }, { -675, 10, -4 }, { -15932, 10, -4 }, { -653, 10, -4 } }, z { { -10889, 10, -4 }, { 17, 10, -4 }, { 10909, 10, -4 }, { 11, 10, -4 }, { -31, 10, -4 }, { -5, 10, -4 }, { 18, 10, -4 }, { -13, 10, -4 }, { -12, 10, -4 }, { -12, 10, -4 }, { -1, 10, -3 }, { 3, 10, -4 }, { 5, 10, -4 }, { -11, 10, -4 }, { 16, 10, -4 }, { -33, 10, -4 }, { 6, 10, -4 }, { 3, 10, -3 }, { -17, 10, -4 }, { 5, 10, -4 }, { 1, 10, -3 }, { -9292, 10, -4 }, { -48, 10, -4 }, { 9221, 10, -4 }, { 8947, 10, -4 }, { 2, 10, -3 }, { -8865, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D46D400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 645952, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25428, 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 18410855477661627751", "11132069 177 18272649060672977811", "11458722 379 18409453557128337439", "12032990 46 18413112748920678861", "12236239 1 17748825211124542578", "12592029 89 18336267855755207931", "13140716 1 18266738167703337331", "13221675 6 18408886243419396251", "13288520 33 18411984654543978431", "13380535 76 18412546505017888167", "13533116 47 15123239796901057390", "13581323 91 18411136930836305044", "13690532 89 18408321086163735267", "13862211 1 18410568505464713135", "14115302 16 18041287663492863279", "14144814 61 18408884014563263938", "14866123 147 16762558621408220018", "15099037 51 18410572899062964519", "15196674 1 18410856529601392261", "15375358 24 18272651268523642318", "15375462 189 18040988523473945938", "15536298 74 18341048622311548152", "16752209 62 18336535045749176315", "16945 1 18410856530018182119", "17802600 8 18411696595408952041", "17804303 29 18412266137963027917", "18186145 218 17677039265542148935", "18522853 276 18412543223393562849", "19141452 34 17988645237700199679", "200 152 17775282777204868479", "20028762 73 18059014033660831207", "20510252 161 18272652307436392273", "20645477 70 18412265055768595030", "21029758 11 18343579664019766961", "21267235 1 18409739477675572899", "2297311 6 18271820007462447020", "23175994 123 17203615890755137145", "23402539 116 18272080613604360719", "23463225 33 18335419054110475778", "23559900 14 18270678796150486632", "2748010 2 18194681694941666367", "3286 77 17203322360316805985", "335352 9 18410575080911463479", "34934 24 18267298914686285824", "4214541 1 18410856525681218180", "43471831 8 18263078825555427003", "474 4 17096660996601953300", "5104073 3 18411138047665186745", "5374978 207 18411694409286332040", "54173680 148 18192997238775437259", "559249 180 18043803196053161610", "59755656 215 18337391539943955999", "69090 78 18272649069310547703", "7364860 26 18197498635079440016", "8809292 202 18334860566744282179", "9709674 26 18341619243266756670" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32691, 10, -2 }, { 887, 10, -2 }, { 199, 10, -2 }, { 67, 10, -2 }, { 175, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 }, { -127, 10, -2 }, { 1, 10, -2 }, { -57, 10, -2 }, { 0, 10, 0 }, { 33, 10, -2 }, { -13, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 709514, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1809, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.04.04" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "21", "1 -0.34", "10 -0.14", "11 -0.15", "12 -0.06", "13 -0.14", "14 0.77", "15 0.37", "16 0.14", "17 1.16", "18 0.06", "19 0.15", "2 -0.34", "20 0.15", "21 0.4", "3 -0.34", "4 -0.06", "5 -0.57", "6 -0.52", "7 -0.66", "8 0.01", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 14, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 5 acceptor", "1 7 acceptor", "1 7 donor", "5 4 6 9 11 12 rings", "6 7 8 10 13 14 15 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 14 } } }