PC-Compounds ::= { { id { id cid 68253 }, 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 { 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, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15 }, aid2 { 2, 5, 6, 9, 10, 16, 4, 6, 7, 5, 8, 17, 18, 11, 13, 12, 14, 19, 20, 21, 22, 23, 24, 15, 25, 15, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 { { -17926, 10, -4 }, { -32743, 10, -4 }, { 2705, 10, -4 }, { 4267, 10, -4 }, { -9156, 10, -4 }, { -1065, 10, -3 }, { 12655, 10, -4 }, { 15702, 10, -4 }, { -38465, 10, -4 }, { -38611, 10, -4 }, { 25941, 10, -4 }, { 29185, 10, -4 }, { 7626, 10, -4 }, { 1606, 10, -3 }, { 33412, 10, -4 }, { -35877, 10, -4 }, { -11761, 10, -4 }, { -15633, 10, -4 }, { -36446, 10, -4 }, { -34278, 10, -4 }, { -49337, 10, -4 }, { -34523, 10, -4 }, { -36571, 10, -4 }, { -49488, 10, -4 }, { 32447, 10, -4 }, { 37122, 10, -4 }, { 1583, 10, -4 }, { 1589, 10, -4 }, { 1579, 10, -3 }, { 21319, 10, -4 }, { 21325, 10, -4 }, { 6228, 10, -4 }, { 44206, 10, -4 } }, y { { -3826, 10, -4 }, { -4458, 10, -4 }, { 6534, 10, -4 }, { -8169, 10, -4 }, { -13945, 10, -4 }, { 8673, 10, -4 }, { 17173, 10, -4 }, { -15341, 10, -4 }, { 2132, 10, -4 }, { 2066, 10, -4 }, { 1516, 10, -3 }, { -9815, 10, -4 }, { 31445, 10, -4 }, { -30503, 10, -4 }, { 2871, 10, -4 }, { -14982, 10, -4 }, { -24395, 10, -4 }, { 18255, 10, -4 }, { 12896, 10, -4 }, { -2376, 10, -4 }, { 819, 10, -4 }, { -2504, 10, -4 }, { 12823, 10, -4 }, { 764, 10, -4 }, { 23911, 10, -4 }, { -17305, 10, -4 }, { 33438, 10, -4 }, { 33432, 10, -4 }, { 38756, 10, -4 }, { -34175, 10, -4 }, { -34183, 10, -4 }, { -35239, 10, -4 }, { 4403, 10, -4 } }, z { { -3, 10, -4 }, { 9, 10, -4 }, { -9, 10, -4 }, { -5, 10, -4 }, { -1, 10, -4 }, { -9, 10, -4 }, { -9, 10, -4 }, { 0, 10, 0 }, { 12587, 10, -4 }, { -12548, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { -15, 10, -4 }, { 6, 10, -4 }, { 0, 10, 0 }, { 52, 10, -4 }, { 7, 10, -4 }, { -16, 10, -4 }, { 12907, 10, -4 }, { 21656, 10, -4 }, { 12965, 10, -4 }, { -2163, 10, -3 }, { -12952, 10, -4 }, { -12794, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 8904, 10, -4 }, { -894, 10, -3 }, { -15, 10, -4 }, { 8899, 10, -4 }, { -888, 10, -3 }, { 5, 10, -4 }, { -1, 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 "00010A9D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 57608, 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 { 15254, 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 18261950851368816645", "10967382 1 18410575093411379494", "10980938 120 18410291415058423722", "11132069 177 18410001169964210122", "11471102 20 18410288120828959925", "11578080 2 17199066021651218273", "116883 192 17765427652057270589", "12553582 1 18123193402708420639", "12654215 9 18261663814129837460", "13132413 78 18271534082884196089", "13140716 1 18266742578481418816", "13380535 76 18336542823576675499", "13380536 305 18338524165437099044", "13897977 150 18337670944102526607", "14144814 61 18413110567325212465", "14251717 144 18411975884020494863", "14790565 3 18338253651296841572", "15219456 202 18187362138661372717", "15442244 35 18053105025605650633", "15490181 7 17689160432008324434", "15490181 8 17835516403306764318", "15501101 241 18260552224948400173", "16945 1 18410855468733972615", "17844478 74 17894916226302007421", "18186145 218 18342182218857729557", "19049666 15 17968375624708856555", "193761 8 17906171750778788320", "20201158 50 18335700524718502570", "20511035 2 17754182191036932338", "20588541 1 18334016103074853438", "20606313 2 18410288120902806428", "20645476 183 17680722715552787508", "20645477 70 18337101281500759559", "21501502 16 18195528082339640680", "21524375 3 17974566110932303968", "21639500 275 18339631352050061949", "22289505 5 18263627486447748749", "2255824 54 18339365274299063636", "23184049 29 17760081822555629874", "2334 1 17906171007300975278", "23388829 49 18271808986423462457", "23402539 116 18272360932955540638", "23419403 2 15737040930809876432", "23463225 33 18408603664978780480", "23598291 2 18060419101618444767", "25 1 18335139816695590942", "2748010 2 18122619453464216262", "3060560 45 18341325677930389982", "350125 39 17904772420015559179", "528886 8 18339356469900800642", "53812653 166 18340486772159677688", "54173680 148 17257372943020689378", "633830 44 18129961081497541933", "7364860 26 18413107281421971270", "77492 1 17703790319068869799", "81228 2 17617090304928792377", "84936 182 17843964977345532209" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30869, 10, -2 }, { 592, 10, -2 }, { 275, 10, -2 }, { 83, 10, -2 }, { 447, 10, -2 }, { 29, 10, -2 }, { 0, 10, 0 }, { -14, 10, -2 }, { 1, 10, -2 }, { -237, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 654752, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1707, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "16", "1 -0.14", "11 -0.15", "12 -0.15", "13 0.14", "14 0.14", "15 -0.15", "17 0.15", "18 0.15", "2 0.14", "25 0.15", "26 0.15", "33 0.15", "5 -0.15", "6 -0.15", "7 -0.14", "8 -0.14" } }, { 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 { 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 { "3", "3 2 9 10 hydrophobe", "5 1 3 4 5 6 rings", "7 3 4 7 8 11 12 15 rings" } } }, count { heavy-atom 15, 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 } } }