PC-Compound ::= { id { id cid 4134173 }, 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 }, element { o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 14, 14, 15, 15, 16 }, aid2 { 10, 16, 13, 17, 17, 6, 13, 18, 7, 8, 11, 19, 12, 20, 11, 12, 17, 13, 14, 21, 22, 15, 23, 16, 24, 25 }, order { single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { 35241, 10, -4 }, { 16758, 10, -4 }, { -5382, 10, -3 }, { -52117, 10, -4 }, { 9615, 10, -4 }, { -4295, 10, -4 }, { -10337, 10, -4 }, { -12161, 10, -4 }, { -32112, 10, -4 }, { 33272, 10, -4 }, { -24246, 10, -4 }, { -2607, 10, -3 }, { 19055, 10, -4 }, { 44395, 10, -4 }, { 54848, 10, -4 }, { 48762, 10, -4 }, { -46787, 10, -4 }, { 13268, 10, -4 }, { -4945, 10, -4 }, { -7583, 10, -4 }, { -28678, 10, -4 }, { -31932, 10, -4 }, { 45336, 10, -4 }, { 65489, 10, -4 }, { 52445, 10, -4 } }, y { { -11067, 10, -4 }, { 18471, 10, -4 }, { -10447, 10, -4 }, { 12067, 10, -4 }, { -3929, 10, -4 }, { -2872, 10, -4 }, { 9699, 10, -4 }, { -14391, 10, -4 }, { -767, 10, -4 }, { 2089, 10, -4 }, { 10752, 10, -4 }, { -13339, 10, -4 }, { 6427, 10, -4 }, { 9459, 10, -4 }, { -81, 10, -4 }, { -12414, 10, -4 }, { 342, 10, -4 }, { -13431, 10, -4 }, { 19065, 10, -4 }, { -24251, 10, -4 }, { 20674, 10, -4 }, { -22488, 10, -4 }, { 2022, 10, -3 }, { 1798, 10, -4 }, { -22569, 10, -4 } }, z { { -84, 10, -4 }, { 114, 10, -4 }, { -88, 10, -4 }, { -207, 10, -4 }, { 24, 10, -3 }, { 157, 10, -4 }, { 32, 10, -4 }, { 186, 10, -4 }, { -36, 10, -4 }, { 35, 10, -4 }, { -63, 10, -4 }, { 89, 10, -4 }, { 215, 10, -4 }, { -29, 10, -4 }, { -21, 10, -3 }, { -238, 10, -4 }, { -113, 10, -4 }, { 287, 10, -4 }, { 3, 10, -4 }, { 281, 10, -4 }, { -155, 10, -4 }, { 117, 10, -4 }, { 41, 10, -4 }, { -309, 10, -4 }, { -353, 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 "003F151D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 398843, 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 { 40659, 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 { "10968037 39 18408606980635478348", "11401426 45 18272367577121968437", "12107183 9 17690280404802309498", "12236239 1 18040716965460449264", "13167823 11 18411416228275503334", "13288520 33 18412546500458702549", "13533116 47 13398642610800943852", "13690532 89 18410293605428441184", "13862211 1 18410851062213883279", "14123238 8 18202565081342951278", "14251731 8 18409729556211266533", "15042514 8 18265900331833643099", "15099037 51 18410855464602555207", "15196674 1 18410575097547987296", "15242433 33 18409168822719517238", "17834072 33 18412825823883592780", "18186145 218 17458897249149028325", "18522853 276 18342739615550377392", "19141452 34 18413106190574456191", "19489759 90 15123512493228202603", "200 152 17989204854362944323", "20645477 70 18341896247641415630", "21267235 1 18411145723067103862", "23218964 4 18335700516070266374", "23402539 116 18201714051080341373", "23559900 14 18342734165574573536", "300161 21 18341607144628155048", "3004659 81 18261395516914702430", "351380 180 18413670214227210925", "3545911 37 18411138048123855372", "42 15 18408605859554048974", "4214541 1 18410856551129203617", "42788 4 18410573989451693191", "4463277 17 18409450293269567164", "5104073 3 18411138077613666394", "5374978 207 18272082804043021456", "542803 24 17240485810027213540", "69090 78 18342736334000236415", "77779 3 18409731789620569162", "9709674 26 18411707603653277086" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32139, 10, -2 }, { 1259, 10, -2 }, { 15, 10, -1 }, { 59, 10, -2 }, { 119, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -85, 10, -2 }, { -13, 10, -2 }, { -1, 10, -1 }, { 0, 10, 0 }, { 3, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 699787, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1749, 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, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "25", "1 -0.28", "10 0.05", "11 -0.15", "12 -0.15", "13 0.71", "14 -0.15", "15 -0.15", "16 -0.01", "17 0.98", "18 0.37", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.9", "4 -0.9", "5 -0.55", "6 0.12", "7 -0.15", "8 -0.15", "9 -0.18" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 3 4 17 anion", "5 1 10 14 15 16 rings", "6 6 7 8 9 11 12 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 3 } }