PC-Compounds ::= { { id { id cid 51396079 }, 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, 33, 34 }, element { s, o, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 7, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21, 22, 23, 24, 24, 24 }, aid2 { 3, 4, 10, 12, 19, 21, 18, 23, 11, 11, 13, 18, 29, 23, 21, 14, 15, 16, 17, 16, 25, 17, 26, 27, 28, 19, 20, 22, 30, 22, 31, 24, 32, 33, 34 }, order { double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { planar { left 10, ltop -1, lbottom 1, right 23, rtop 6, rbottom 24, parity any, 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, 33, 34 }, conformers { { x { { 45034, 10, -4 }, { -40818, 10, -4 }, { 4784, 10, -3 }, { 49561, 10, -4 }, { -1814, 10, -3 }, { 6879, 10, -3 }, { -73352, 10, -4 }, { -53889, 10, -4 }, { -13932, 10, -4 }, { 50427, 10, -4 }, { -60736, 10, -4 }, { 27676, 10, -4 }, { -58, 10, -4 }, { 21365, 10, -4 }, { 20121, 10, -4 }, { 7498, 10, -4 }, { 6256, 10, -4 }, { -21937, 10, -4 }, { -36552, 10, -4 }, { -47223, 10, -4 }, { -54362, 10, -4 }, { -58789, 10, -4 }, { 63071, 10, -4 }, { 72149, 10, -4 }, { 27068, 10, -4 }, { 24818, 10, -4 }, { 3363, 10, -4 }, { 491, 10, -4 }, { -1875, 10, -3 }, { -46778, 10, -4 }, { -6905, 10, -3 }, { 82657, 10, -4 }, { 70409, 10, -4 }, { 71634, 10, -4 } }, y { { -1397, 10, -4 }, { -2722, 10, -4 }, { -13758, 10, -4 }, { 11324, 10, -4 }, { 24372, 10, -4 }, { -4355, 10, -4 }, { -15462, 10, -4 }, { -25375, 10, -4 }, { 1312, 10, -4 }, { -2572, 10, -4 }, { -14801, 10, -4 }, { -601, 10, -4 }, { 673, 10, -4 }, { 11761, 10, -4 }, { -12327, 10, -4 }, { 12398, 10, -4 }, { -1169, 10, -3 }, { 12717, 10, -4 }, { 10163, 10, -4 }, { 18722, 10, -4 }, { -2389, 10, -4 }, { 10569, 10, -4 }, { -3405, 10, -4 }, { -3158, 10, -4 }, { 21009, 10, -4 }, { -22074, 10, -4 }, { 2233, 10, -3 }, { -20907, 10, -4 }, { -7655, 10, -4 }, { 29493, 10, -4 }, { 13806, 10, -4 }, { -4103, 10, -4 }, { -11654, 10, -4 }, { 6366, 10, -4 } }, z { { -6834, 10, -4 }, { 708, 10, -4 }, { -14056, 10, -4 }, { -12381, 10, -4 }, { 778, 10, -4 }, { 22806, 10, -4 }, { 2205, 10, -4 }, { 8, 10, -4 }, { -1061, 10, -4 }, { 86, 10, -2 }, { 1316, 10, -4 }, { -5134, 10, -4 }, { -2413, 10, -4 }, { -3755, 10, -4 }, { -5151, 10, -4 }, { -2394, 10, -4 }, { -379, 10, -3 }, { 409, 10, -4 }, { 1337, 10, -4 }, { 2797, 10, -4 }, { 1779, 10, -4 }, { 3086, 10, -4 }, { 11732, 10, -4 }, { -593, 10, -4 }, { -3642, 10, -4 }, { -6124, 10, -4 }, { -1358, 10, -4 }, { -3802, 10, -4 }, { -1208, 10, -4 }, { 3565, 10, -4 }, { 4114, 10, -4 }, { 2502, 10, -4 }, { -7221, 10, -4 }, { -5906, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "03103DEF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 593371, 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 { 55934, 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 { "10 15 18130782387092986008", "106641 1 18410568518639395560", "11315181 36 18409451388881957521", "11646440 116 17275103938292227248", "11719270 70 18411698764383715662", "11724838 91 18261111898738657916", "11963148 33 18409163311939951254", "12166972 35 17748830730374413652", "12236239 1 18041000643613224485", "12516196 113 18202848746653132993", "12730499 353 17275106103340840070", "12838862 33 18341320129739874543", "13073987 5 17417535705214358648", "13533116 47 16950562148089565864", "13668630 136 14779270791180967608", "13862211 1 18259704501446552277", "13914758 101 16009021753263388757", "13964095 4 8574712416396802346", "14251732 16 18343301483177204432", "14251764 18 18113621201201411204", "14461889 52 18273494576831219394", "15048467 5 12607401096479520664", "15183329 4 17458345247178281034", "1768 4 16486679377557073496", "17834072 8 11386370335442041324", "17857418 61 17894347765689189778", "18335252 98 18131075935202004502", "20028762 73 18410857676511440374", "21054139 6 18187365441338703875", "21130935 74 18200596895432046754", "21267235 1 18339935887196626247", "21521721 280 15985101925219926110", "22149856 69 18059594463623679499", "22224240 67 16774077380214448183", "23035841 295 18334861623849250521", "23081809 10 17458354021812375484", "23402539 116 18260548913977189717", "23522609 53 17897757342573658381", "23559900 14 18341891914198833449", "29717793 49 14056723426927735110", "3004659 81 18260558809893043844", "34797466 226 17346329232166883836", "397830 11 17273967115872093866", "4214541 1 18411987940890551885", "4325135 7 18407763642500877551", "4340502 62 17561361773630660230", "5104073 3 17987522506888209067", "59682541 35 18130781287755477256", "59682541 52 13984652642792144432", "67856867 119 18335144227859762357", "7495541 125 18343304798712959689" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44173, 10, -2 }, { 205, 10, -1 }, { 188, 10, -2 }, { 104, 10, -2 }, { 53, 10, -2 }, { 16, 10, -2 }, { -34, 10, -2 }, { 611, 10, -2 }, { -533, 10, -2 }, { -327, 10, -2 }, { 12, 10, -2 }, { 246, 10, -2 }, { 1, 10, -1 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 934024, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2473, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.09.21" }, value ivec { 1, 8, 5, 3, 2, 7, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 1.5", "10 -0.64", "11 0.96", "12 -0.01", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.71", "19 0.05", "2 -0.28", "20 -0.15", "21 0.22", "22 -0.15", "23 0.25", "24 0.06", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.37", "3 -0.65", "30 0.15", "31 0.15", "4 -0.65", "5 -0.57", "6 -0.86", "7 -0.52", "8 -0.52", "9 -0.55" } }, { 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 { 6, 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 { "11", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "1 9 donor", "5 2 19 20 21 22 rings", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }