PC-Compounds ::= { { id { id cid 23275328 }, 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 }, element { cl, cl, cl, cl, cl, cl, cl, cl, cl, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 16, 18 }, aid2 { 12, 13, 14, 14, 15, 17, 17, 18, 19, 11, 12, 15, 20, 13, 16, 21, 14, 18, 14, 19, 17, 22, 17, 23, 24, 19 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 15, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 13, bottom 16, below 21, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 14, below 18, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 14, below 19, parity any, type tetrahedral }, tetrahedral { center 15, above 5, top 10, bottom 17, below 22, parity any, type tetrahedral } }, 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 }, conformers { { x { { -13078, 10, -4 }, { -15249, 10, -4 }, { -16879, 10, -4 }, { -35177, 10, -4 }, { 17885, 10, -4 }, { 341, 10, -2 }, { 41004, 10, -4 }, { -14417, 10, -4 }, { -13778, 10, -4 }, { 5567, 10, -4 }, { 4867, 10, -4 }, { -8757, 10, -4 }, { -9654, 10, -4 }, { -17607, 10, -4 }, { 19127, 10, -4 }, { 16814, 10, -4 }, { 27296, 10, -4 }, { -10946, 10, -4 }, { -11117, 10, -4 }, { 6443, 10, -4 }, { 6227, 10, -4 }, { 23951, 10, -4 }, { 14398, 10, -4 }, { 20169, 10, -4 } }, y { { -14058, 10, -4 }, { 23685, 10, -4 }, { 20349, 10, -4 }, { 3656, 10, -4 }, { -23001, 10, -4 }, { 16689, 10, -4 }, { -4559, 10, -4 }, { -29349, 10, -4 }, { -6206, 10, -4 }, { 101, 10, -3 }, { 11501, 10, -4 }, { -5464, 10, -4 }, { 9956, 10, -4 }, { 7159, 10, -4 }, { -6367, 10, -4 }, { 8408, 10, -4 }, { 3026, 10, -4 }, { -1278, 10, -3 }, { -3655, 10, -4 }, { 6633, 10, -4 }, { 21565, 10, -4 }, { -7403, 10, -4 }, { 831, 10, -4 }, { 17337, 10, -4 } }, z { { 24448, 10, -4 }, { -15996, 10, -4 }, { 18753, 10, -4 }, { 4216, 10, -4 }, { 2588, 10, -4 }, { 9194, 10, -4 }, { -9018, 10, -4 }, { -4723, 10, -4 }, { -29646, 10, -4 }, { 10337, 10, -4 }, { -1334, 10, -4 }, { 9817, 10, -4 }, { -6666, 10, -4 }, { 6592, 10, -4 }, { 8761, 10, -4 }, { -10376, 10, -4 }, { -528, 10, -4 }, { -3313, 10, -4 }, { -13107, 10, -4 }, { 19751, 10, -4 }, { 2862, 10, -4 }, { 18542, 10, -4 }, { -17901, 10, -4 }, { -15766, 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 "0163274000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 945561, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1024, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10863032 1 18339083692227635195", "10948715 1 17917157108463603537", "12173636 292 17989207027527108720", "12403814 3 15430035495422347244", "12423570 1 16266865184319336323", "12592029 89 17701556016609427471", "13024252 1 15936412251458792881", "13140716 1 17823706467182343536", "13299463 15 17899112069705099590", "14142880 1 18116994592315880320", "144361 1 17316741472409024926", "14817 1 13175372261611792555", "15309172 13 18340217271324954505", "15852999 172 17388783549151982114", "15881359 60 18193818371833756547", "16945 1 18191560082203044509", "18981168 100 15358536307632018686", "20511035 2 17389651999949897672", "20645476 183 17560526083898889520", "21524375 3 17680970912590515396", "22344851 12 9575300137229846937", "2334 1 17536890127366087540", "23419403 2 16821119710019720149", "23557571 272 18125722529066024938", "23559900 14 18202284728275929472", "2748010 2 17605831409076952012", "5845 1 12205869345446347695", "598444 67 17536051964334684683", "81228 2 18189055454844591041" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40784, 10, -2 }, { 475, 10, -2 }, { 255, 10, -2 }, { 223, 10, -2 }, { 422, 10, -2 }, { 71, 10, -2 }, { 53, 10, -2 }, { -79, 10, -2 }, { -5, 10, -2 }, { -68, 10, -2 }, { -7, 10, -2 }, { -134, 10, -2 }, { 3, 10, -2 }, { 8, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 805957, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2392, 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 "2010.07.16" }, value ivec { 1, 3, 5, 8, 4, 2, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.29", "12 0.43", "13 0.43", "14 0.58", "15 0.29", "17 0.58", "2 -0.29", "3 -0.29", "4 -0.29", "5 -0.29", "6 -0.29", "7 -0.29", "8 -0.14", "9 -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 { 8, 10, -1 } }, { 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 { "2", "5 10 11 15 16 17 rings", "7 10 11 12 13 14 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }