PC-Compounds ::= { { id { id cid 3330 }, 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 }, element { f, f, f, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16 }, aid2 { 15, 15, 15, 10, 15, 6, 9, 23, 16, 17, 18, 11, 12, 13, 14, 13, 19, 14, 20, 21, 22, 17, 18 }, order { single, single, single, single, single, single, single, single, double, triple, triple, double, single, double, single, 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 }, conformers { { x { { 37995, 10, -4 }, { 56302, 10, -4 }, { 45515, 10, -4 }, { 36636, 10, -4 }, { -18504, 10, -4 }, { -26106, 10, -4 }, { -51466, 10, -4 }, { -50337, 10, -4 }, { -4521, 10, -4 }, { 23142, 10, -4 }, { 3304, 10, -4 }, { 1484, 10, -4 }, { 17136, 10, -4 }, { 15316, 10, -4 }, { 43992, 10, -4 }, { -38876, 10, -4 }, { -45822, 10, -4 }, { -45189, 10, -4 }, { -1253, 10, -4 }, { -4296, 10, -4 }, { 23181, 10, -4 }, { 19861, 10, -4 }, { -22467, 10, -4 } }, y { { -4268, 10, -4 }, { 1114, 10, -4 }, { -1699, 10, -3 }, { 3475, 10, -4 }, { 7058, 10, -4 }, { -404, 10, -3 }, { -25461, 10, -4 }, { 20168, 10, -4 }, { 6149, 10, -4 }, { 435, 10, -3 }, { 17689, 10, -4 }, { -6291, 10, -4 }, { 1679, 10, -3 }, { -719, 10, -3 }, { -4298, 10, -4 }, { -2818, 10, -4 }, { -15334, 10, -4 }, { 9897, 10, -4 }, { 27443, 10, -4 }, { -15485, 10, -4 }, { 25813, 10, -4 }, { -16934, 10, -4 }, { 16279, 10, -4 } }, z { { 14892, 10, -4 }, { 4241, 10, -4 }, { -154, 10, -3 }, { -6584, 10, -4 }, { -329, 10, -4 }, { -672, 10, -4 }, { -228, 10, -4 }, { 4461, 10, -4 }, { -1927, 10, -4 }, { -5055, 10, -4 }, { -1556, 10, -4 }, { -3862, 10, -4 }, { -312, 10, -3 }, { -5427, 10, -4 }, { 2799, 10, -4 }, { 828, 10, -4 }, { 25, 10, -3 }, { 283, 10, -3 }, { -51, 10, -4 }, { -422, 10, -3 }, { -2819, 10, -4 }, { -6996, 10, -4 }, { 1046, 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 "00000D0200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 541174, 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 { 30448, 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 { "10912923 1 18114185258607678285", "11401426 45 18343864398723518517", "11405975 8 18412268350435908953", "12236239 1 18333733520518748516", "12596602 18 18343579659803499362", "12670543 26 7925643227968381952", "13167823 11 18335420201035717771", "13675066 3 17846780710822958269", "13760787 5 17240208745897643453", "13862211 1 18334009510421756714", "14252887 29 17632307765148587806", "15196674 1 18410858784638811221", "15788980 27 18186524302094982697", "17862501 102 18410855490472663643", "18186145 218 13984668087510410405", "200 152 18343301479035055437", "20028762 73 18057603359635811191", "20281475 54 18334016111817873053", "20645477 70 18187646946453616342", "21267235 1 18338243751043211855", "21421861 104 17679582229488608467", "21637258 2 17095787864173211482", "23402539 116 18335699438270956021", "23559900 14 18200884954561545334", "23622692 118 18269829977864241999", "26918003 58 18273214179711555657", "3286 77 18336827614711101173", "4214541 1 18410858763717823645", "4463277 17 18410295809416863028", "465052 167 18336270140529960038", "5104073 3 18341336686205986953", "559249 180 18408319965610073515", "573450 72 18408038511875857081", "59755656 520 16732704948690501409", "76465 3 18113890572253497418" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32282, 10, -2 }, { 1245, 10, -2 }, { 194, 10, -2 }, { 76, 10, -2 }, { 195, 10, -2 }, { 17, 10, -2 }, { 11, 10, -2 }, { 382, 10, -2 }, { 222, 10, -2 }, { 231, 10, -2 }, { 0, 10, 0 }, { -51, 10, -2 }, { 2, 10, -2 }, { -52, 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 { 675213, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1806, 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 "2012.02.08" }, value ivec { 1, 18, 20, 8, 14, 6, 16, 9, 21, 15, 3, 19, 7, 13, 4, 17, 5, 12, 10, 2, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.34", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 1.3", "16 0.66", "17 0.45", "18 0.45", "19 0.15", "2 -0.34", "20 0.15", "21 0.15", "22 0.15", "23 0.4", "3 -0.34", "4 -0.36", "5 -0.46", "6 -0.49", "7 -0.56", "8 -0.56", "9 0.1" } }, { 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 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 9 10 11 12 13 14 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 } } }