PC-Compounds ::= { { id { id cid 56642888 }, 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 { s, f, f, f, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 16, 16, 16, 17, 17, 17, 19, 19, 20, 21, 21, 22 }, aid2 { 12, 13, 14, 14, 14, 15, 11, 13, 8, 15, 26, 18, 18, 31, 32, 20, 22, 12, 14, 15, 16, 23, 24, 25, 18, 19, 20, 21, 27, 28, 22, 29, 30 }, order { single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 7, right 18, rtop 17, rbottom 9, parity opposite, 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, 28, 29, 30, 31, 32 }, conformers { { x { { 2353, 10, -3 }, { 24833, 10, -4 }, { 44858, 10, -4 }, { 41611, 10, -4 }, { 6921, 10, -4 }, { 44544, 10, -4 }, { -2571, 10, -4 }, { -15115, 10, -4 }, { -23856, 10, -4 }, { -53795, 10, -4 }, { 33738, 10, -4 }, { 21523, 10, -4 }, { 40348, 10, -4 }, { 36209, 10, -4 }, { 8012, 10, -4 }, { 49083, 10, -4 }, { -38699, 10, -4 }, { -25331, 10, -4 }, { -49002, 10, -4 }, { -41587, 10, -4 }, { -61698, 10, -4 }, { -63558, 10, -4 }, { 48751, 10, -4 }, { 46087, 10, -4 }, { 59482, 10, -4 }, { -1276, 10, -4 }, { -47407, 10, -4 }, { -3407, 10, -3 }, { -69871, 10, -4 }, { -7327, 10, -3 }, { -31879, 10, -4 }, { -14796, 10, -4 } }, y { { -20326, 10, -4 }, { 241, 10, -2 }, { 22573, 10, -4 }, { 18804, 10, -4 }, { 14251, 10, -4 }, { -64, 10, -2 }, { -5664, 10, -4 }, { -704, 10, -4 }, { -21826, 10, -4 }, { 12399, 10, -4 }, { 2202, 10, -4 }, { -3509, 10, -4 }, { -18536, 10, -4 }, { 16471, 10, -4 }, { 2598, 10, -4 }, { -30444, 10, -4 }, { -2995, 10, -4 }, { -8551, 10, -4 }, { -7342, 10, -4 }, { 6809, 10, -4 }, { -1829, 10, -4 }, { 7921, 10, -4 }, { -34911, 10, -4 }, { -38009, 10, -4 }, { -27724, 10, -4 }, { -15252, 10, -4 }, { -14866, 10, -4 }, { 10632, 10, -4 }, { -5032, 10, -4 }, { 12543, 10, -4 }, { -27769, 10, -4 }, { -26199, 10, -4 } }, z { { 5123, 10, -4 }, { -3008, 10, -4 }, { 5325, 10, -4 }, { -15785, 10, -4 }, { 714, 10, -3 }, { -595, 10, -4 }, { 117, 10, -4 }, { 1016, 10, -4 }, { -643, 10, -3 }, { 9972, 10, -4 }, { -47, 10, -3 }, { 2426, 10, -4 }, { 2218, 10, -4 }, { -3397, 10, -4 }, { 341, 10, -3 }, { 3005, 10, -4 }, { -966, 10, -4 }, { -212, 10, -3 }, { -923, 10, -3 }, { 839, 10, -3 }, { -7905, 10, -4 }, { 1762, 10, -4 }, { 12995, 10, -4 }, { -432, 10, -3 }, { 919, 10, -4 }, { -2853, 10, -4 }, { -169, 10, -2 }, { 15229, 10, -4 }, { -14264, 10, -4 }, { 319, 10, -3 }, { -8234, 10, -4 }, { -7549, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03604D4800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 507194, 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 { 40601, 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 { "10411042 1 18120933902994183482", "10595046 47 18342453794361921927", "10912923 1 18131353012153036635", "11405975 8 18407760347823592363", "12107183 9 17909553857146234113", "12236239 1 18272930510270222923", "12616971 3 18343014472103914823", "12788726 201 17632307739547764857", "13073987 5 18341895225306836675", "13167372 99 18341897329846450273", "13167823 11 18341889701905534527", "13533116 47 18410573972266549259", "13785724 45 17693663619135296671", "14170010 4 18335136484766359346", "14528608 73 18342739654226058709", "14848160 23 13255078312304722973", "15081414 286 18041000660772417460", "15183329 4 18131636673257661789", "15196674 1 18412261761692338987", "15250474 111 18129647695288823527", "15475509 35 14764076597759104718", "1577012 14 18273215296935854449", "17834072 33 18342454868082763823", "17844677 252 18260549970586604397", "17980427 26 17842534513382394316", "19489759 90 16343698799571550035", "20612939 158 18335140886158304334", "20645477 70 18410291402353227278", "21033648 29 17168132426340245503", "221357 26 18260544481090807957", "2303208 19 17167872941511895611", "23081809 10 18202843258423075567", "23402539 116 17775276137422799157", "23402655 69 18340206396441328652", "23522609 53 17986697994302668025", "23559900 14 18410007745665051282", "2838139 119 18192424174896948085", "29717793 49 18060420192218371399", "300161 21 18272083937291953457", "3004659 81 18271808991003402742", "34797466 226 15984824895323337873", "4073 2 18114748247147604211", "474 4 18042125512838724676", "5104073 3 18335419101460904291", "5281201 14 18041275487371290660", "542803 24 18202283611141197389", "543358 83 18411700997755646770", "633830 44 17968090958144586459", "7164475 11 18341052896215776208", "8272917 22 18410295804805365134", "90127 26 17603302622949393133", "9971528 1 18113617889032747909" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 404, 10, 0 }, { 1533, 10, -2 }, { 254, 10, -2 }, { 9, 10, -1 }, { 1544, 10, -2 }, { 8, 10, -2 }, { -1, 10, -1 }, { 0, 10, 0 }, { -72, 10, -2 }, { -48, 10, -1 }, { -1, 10, -1 }, { 31, 10, -2 }, { -19, 10, -2 }, { -161, 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 { 851601, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2291, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 6, 11, 9, 19, 3, 21, 16, 14, 18, 7, 10, 4, 20, 13, 15, 1, 17, 12, 5, 8, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 -0.62", "11 0.05", "12 -0.05", "13 0.2", "14 1.2", "15 0.71", "16 0.18", "17 0.09", "18 0.41", "19 -0.15", "2 -0.34", "20 0.16", "21 -0.15", "22 0.16", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.4", "32 0.4", "4 -0.34", "5 -0.57", "6 -0.57", "7 -0.37", "8 -0.51", "9 -0.85" } }, { 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 { 5, 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 { "8", "1 10 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 donor", "3 8 9 18 cation", "5 1 6 11 12 13 rings", "6 10 17 19 20 21 22 rings" } } }, count { heavy-atom 22, 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 4 } } }