PC-Compounds ::= { { id { id cid 69331527 }, 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 }, element { o, o, o, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 18, 18, 18 }, aid2 { 7, 18, 17, 32, 17, 5, 8, 9, 6, 19, 20, 7, 10, 12, 11, 21, 13, 22, 15, 23, 14, 17, 16, 24, 14, 25, 26, 16, 27, 28, 29, 30, 31 }, order { single, single, single, single, double, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 24512, 10, -4 }, { -25585, 10, -4 }, { -44657, 10, -4 }, { -7389, 10, -4 }, { 616, 10, -3 }, { 16706, 10, -4 }, { 25374, 10, -4 }, { -13571, 10, -4 }, { -13196, 10, -4 }, { 17735, 10, -4 }, { -26448, 10, -4 }, { 35072, 10, -4 }, { -26065, 10, -4 }, { -32724, 10, -4 }, { 27433, 10, -4 }, { 36101, 10, -4 }, { -33233, 10, -4 }, { 33773, 10, -4 }, { 6097, 10, -4 }, { 8356, 10, -4 }, { -7898, 10, -4 }, { -7534, 10, -4 }, { 11159, 10, -4 }, { 42143, 10, -4 }, { -30844, 10, -4 }, { -42802, 10, -4 }, { 2825, 10, -3 }, { 43652, 10, -4 }, { 31652, 10, -4 }, { 44106, 10, -4 }, { 3235, 10, -3 }, { -30265, 10, -4 } }, y { { 15431, 10, -4 }, { 24772, 10, -4 }, { 13611, 10, -4 }, { -7844, 10, -4 }, { -6405, 10, -4 }, { -5768, 10, -4 }, { 5126, 10, -4 }, { 2951, 10, -4 }, { -19915, 10, -4 }, { -16232, 10, -4 }, { 1877, 10, -4 }, { 5557, 10, -4 }, { -21584, 10, -4 }, { -10542, 10, -4 }, { -15803, 10, -4 }, { -4908, 10, -4 }, { 13517, 10, -4 }, { 26157, 10, -4 }, { 2509, 10, -4 }, { -14819, 10, -4 }, { 12173, 10, -4 }, { -28154, 10, -4 }, { -24856, 10, -4 }, { 13678, 10, -4 }, { -31319, 10, -4 }, { -11813, 10, -4 }, { -23961, 10, -4 }, { -4587, 10, -4 }, { 3345, 10, -3 }, { 22829, 10, -4 }, { 31321, 10, -4 }, { 32562, 10, -4 } }, z { { -11623, 10, -4 }, { 575, 10, -3 }, { 11075, 10, -4 }, { -9121, 10, -4 }, { -1437, 10, -3 }, { -3602, 10, -4 }, { -2751, 10, -4 }, { -4139, 10, -4 }, { -9459, 10, -4 }, { 5563, 10, -4 }, { 917, 10, -4 }, { 7266, 10, -4 }, { -4546, 10, -4 }, { 69, 10, -3 }, { 1558, 10, -3 }, { 16432, 10, -4 }, { 6348, 10, -4 }, { -1001, 10, -3 }, { -20759, 10, -4 }, { -21063, 10, -4 }, { -4396, 10, -4 }, { -13637, 10, -4 }, { 5023, 10, -4 }, { 8549, 10, -4 }, { -4777, 10, -4 }, { 455, 10, -3 }, { 22703, 10, -4 }, { 24234, 10, -4 }, { -17899, 10, -4 }, { -11466, 10, -4 }, { -455, 10, -4 }, { 9444, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0421EA4700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 63322, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30505, 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 { "10382601 240 17967535705405555836", "10498660 4 17418379103325794153", "11471102 22 17095507518519880070", "11640471 11 18409732897590334188", "12202030 40 14707207682241422818", "12251169 10 18335419019724298727", "12633257 1 17531237375152935888", "12788726 201 18197498639617143351", "13583140 156 17604151437367840945", "13764800 53 17775568637048023235", "13965767 371 18195245507751381104", "14178342 30 18339345410297437506", "14251764 38 18044649807312201309", "14289901 80 18410574028122710659", "14739800 52 17912346921977612312", "14787075 74 17180536299859022798", "14957384 54 18042958775391746333", "18981168 100 17203341004200268450", "19050596 39 18334293192747419851", "201361 129 18334015025359724638", "20233049 118 17917709098119538632", "20510252 161 18059861683799437987", "20715895 44 17905603307869092481", "21427221 339 18335981969851773984", "21503847 285 18336273370782748716", "22445834 79 18187356632176098286", "231179 274 16056869252541130442", "23493267 7 18201169818277969230", "23503958 25 17560806588186656849", "23557571 272 16056587811660102039", "23559900 14 18059023769527965879", "23598291 2 18335137609462235238", "23622692 88 18265889164385507754", "25 1 13398351356125755030", "312423 11 18335139829654735726", "38570 142 17971504955261617172", "392239 28 17541669751624755792", "474 4 17823703164447367172", "7097593 13 18263071137553183858", "7615 1 18337096960283326046", "7808743 9 18201445812860897744", "81228 2 15909365536757901310", "90316 7 18334006160342004245" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34784, 10, -2 }, { 768, 10, -2 }, { 254, 10, -2 }, { 14, 10, -1 }, { 148, 10, -2 }, { 89, 10, -2 }, { -12, 10, -2 }, { 269, 10, -2 }, { -265, 10, -2 }, { 28, 10, -2 }, { 13, 10, -2 }, { -77, 10, -2 }, { -7, 10, -2 }, { -233, 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 { 746068, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1924, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 56, 29, 42, 53, 17, 49, 61, 40, 11, 60, 45, 9, 64, 31, 30, 12, 27, 62, 39, 58, 38, 22, 37, 47, 52, 43, 25, 19, 55, 14, 59, 50, 54, 23, 63, 41, 57, 6, 48, 44, 16, 33, 20, 7, 36, 15, 4, 26, 28, 18, 46, 3, 10, 51, 21, 24, 32, 35, 5, 13, 34, 2, 8 } } } } }, 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 -0.36", "10 -0.15", "11 0.09", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.63", "18 0.28", "2 -0.65", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "32 0.5", "4 -0.21", "5 0.63", "6 -0.14", "7 0.08", "8 0.21", "9 0.21" } }, { 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 { 4, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 2 3 17 anion", "6 4 8 9 11 13 14 rings", "6 6 7 10 12 15 16 rings" } } }, count { heavy-atom 18, 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 } } }